{"text_format":"1","workbook":"xlsx","n_sheets":5,"sheets":["Search Engine","Fuel Database","Footnotes","References","Joback Predictions"],"not_rendered":{"charts":0,"images":0,"macros":1,"external_links":0,"defined_names":0,"comments":0,"pivot_tables":0},"unopened":[],"bounds":{"document_bytes":16777216,"sheet_cells":100000,"rows_first":2000,"rows_last":500,"rows_between":2000,"halvings":0,"cell_chars":16384,"cell_head_chars":4096},"cells_cut":0,"cells_raw":0,"read":"whole","date_system":"1900"}

{"sheet":"Search Engine","index":0,"n_rows":39,"n_cols":11,"rows_kept":39,"cut":false,"hidden":false,"merged":[[30,7,30,10],[14,3,14,4],[14,7,14,10],[16,7,16,10],[26,7,26,9],[36,3,36,4],[36,7,36,10],[38,3,38,4],[38,7,38,10],[1,1,2,10],[4,4,4,10],[6,4,6,10],[32,7,32,10],[34,7,34,10],[32,3,32,4],[34,3,34,4],[18,7,18,9],[20,7,20,9],[22,7,22,9],[28,3,28,4],[30,3,30,4]]}
[null,"Fuel Database Search Engine"]
[null,"Fuel property database corresponding to: A property database of fuel compounds with emphasis on spark-ignition engine applications, Preprint submitted to Applications in Energy and Combustion Science (2020).\n\nThis search engine only provides a quick overview of fuel property data. Detailed information on the fuels, their property values as well as metadata, explanations, and references are provided in the other worksheets of this document."]
[]
[]
[null,null,null,"Name of Compound (optional):"]
[]
[null,null,null,"CAS number (optional):"]
[]
[]
[]
[]
[]
[]
[]
[null,null,"Formula:",null,null,null,"Fuel class:"]
[]
[null,null,"Molecular Weight:",null,"g/mol",null,"SMILES code:"]
[]
[null,null,"Boiling Point:",null,"°C",null,"Melting Point:",null,null,null,"°C"]
[]
[null,null,"Heat of Vaporization:",null,"kJ/kg",null,"Vapor Pressure:",null,null,null,"kPa"]
[]
[null,null,"Lower Heating Value:",null,"MJ/kg",null,"Density:",null,null,null,"kg/m3"]
[]
[null,null,"Kinematic viscosity:",null,"mm2/s",null,"Surface Tension (prediction):",null,"±",null,"mN/m"]
[]
[null,null,"Solubility:",null,"g/L",null,"Oxygen content:",null,null,null,"wt%"]
[]
[null,null,"H/C ratio:"]
[]
[null,null,"RON:",null,null,null,"MON:"]
[]
[null,null,"Blending RON:",null,null,null,"Blending MON:"]
[]
[null,null,"RON (ANN prediction):",null,null,null,"MON (ANN prediction):"]
[]
[null,null,"OS (ANN prediction):"]
[]
[null,null,"ID from IQT:",null,null,null,"DCN:"]

{"sheet":"Fuel Database","index":1,"n_rows":617,"n_cols":56,"rows_kept":617,"cut":false,"hidden":false,"merged":[[0,0,0,3],[0,4,0,55]]}
["Fuel property database corresponding to: A property database of fuel compounds with emphasis on spark-ignition engine applications, Preprint submitted to Applications in Energy and Combustion Science (2020).",null,null,null,"Footnotes found in this table are compiled in the table sheet \"Footnotes\", while references are compiled in the table sheet \"References\"."]
["No.","Type","Name","CAS Registry Number","SMILES code","Chemical formula","Molecular weight [g/mol]","RON (pure component) experimental","RON (pure component)[1] source","Blending RON[2]","Blending RON source","MON (pure component) experimental","MON (pure component)[1] source","Blending MON[2]","Blending MON source","Ignition delay from IQT experimental","Ignition delay from IQT source","DCN experimental","DCN source","RON (Estimated from experimental ID or DCN, Perez correlation) [3]","RON (Estimated from experimental ID or DCN, McCormick correlation) [4]","RON (Estimated using QSPR model, Perez correlation) [5]","RON (Estimated using QSPR model, McCormick correlation) [6]","RON Prediction ANN[7]","MON Prediction ANN[7]","OS Prediction ANN[7]","Boiling point [°C]","Boiling point source","Melting point [°C]","Melting point source","Heat of vaporization, experimental, (25°C if not stated differently), [kJ/kg]","Heat of vaporization, experimental, (25°C), [kJ/mol]","Heat of vaporization, source","Heat of vaporization, predicted, (@final boiling point), [kJ/kg]","Heat of vaporization, predicted, (@final boiling point), [kJ/mol]","Heat of vaporization, predicted, source","Vapor pressure, experimental, (25 °C if not stated differently), [kPa]","Vapor pressure, experimental, source","Vapor pressure, predicted, (25°C) , [kPa]","Vapor pressure, predicted, source","Lower heating value [MJ/kg]","Lower heating value source[8]","Liquid density (25 °C if not stated differently) [kg/m3]","Density source","Dynamic viscosity (25°C if not stated differently) [cP]","Kinematic viscosity[9] (25 °C if not stated differently) [mm2/sec]","Viscosity source","Suface tension [mN/m]","Surface tension deviation (±)","Surface tension source","Oxygen content [wt%]","H/C ratio","Solubility, experimental, (25 °C if not stated differently), [g/L]","Solubility, experimental, source","Solubility, predicted, (25°C), [g/L]","Solubility, predicted, source"]
[1,"Linear alkanes","Methane","74-82-8  ","C","CH4",16.042459999999998,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,-161,"10_ARA_FON",-182.4,"19_SCI_SYR",542.29999999999995,8.6999999999999993,"87_STE_MAL, @174 K",511.1,8.1999999999999993,"19_SCI_ACD",62128,"89_DAU_DAN",null,null,49.7,"Calculated",717.46,"88_KLE_DUS, @0°C",1.09E-2,1.52E-2,"89_WEA, @20°C",null,null,null,0,4,2.1999999999999999E-2,"19_HMDB"]
[2,"Linear alkanes","Ethane","74-84-0","CC","C2H6",30.069040000000001,111,"58_ASTM, converted",null,null,100.7,"58_ASTM, converted",null,null,null,null,null,null,null,null,93.8,91.3,112.1,99.8,11.1,-88.7,"05_JIA_KUM",-182.8,"19_SCI_SYR",508.8,15.3,"87_STE_MAL, @288 K",558.70000000000005,16.8,"19_SCI_ACD",3850,"19_ILO, @20°C",3799.6880000000001,"19_SCI_ACD",46.7,"Calculated",499.1,"06_NIE_UNG",9.4000000000000004E-3,1.8800000000000001E-2,"14_HAY",10.9,3,"19_SPI_ACD",0,3,6.0199999999999997E-2,"66_MCA",0.36,"19_SCI_ACD"]
[3,"Linear alkanes","Propane","74-98-6","CCC","C3H8",44.095619999999997,112.5,"58_ASTM, converted",null,null,97.1,"58_ASTM",null,null,null,null,null,null,null,null,75.900000000000006,80.599999999999994,109.1,96.3,10.3,-42.1,"51_CON",-187.6,"19_SCI_SYR",426.3,18.8,"87_STE_MAL, @293 K",430.9,19,"19_SCI_ACD",840,"19_ILO, @20°C",969.25400000000002,"19_SCI_ACD",45.6,"Calculated",493,"94_LID_MIL",8.3000000000000001E-3,1.6799999999999999E-2,"05_LID",14.2,3,"19_SPI_ACD",0,2.67,6.2E-2,"19_HMDB",0.22,"19_SCI_ACD"]
[4,"Linear alkanes","n-Butane","106-97-8","CCCC","C4H10",58.122199999999999,93.6,"58_ASTM",113,"58_ASTM",90.1,"58_ASTM",114,"58_ASTM",null,null,20.6,"16_JAM_NAS",87.5,87.8,61,69.400000000000006,96,89.8,6.1,-0.48,"73_DAS_REE",-138.19999999999999,"19_SCI_SYR",385.4,22.4,"71_WIL_ZWO",385.4,22.4,"19_SCI_ACD",213.7,"19_ILO, @21.1°C",255.97900000000001,"19_SCI_ACD",45,"Calculated",573,"14_HAY",7.4999999999999997E-3,1.3100000000000001E-2,"14_HAY",16.7,3,"19_SPI_ACD",0,2.5,6.0999999999999999E-2,"19_ILO, @20°C",0.1,"19_SCI_ACD"]
[5,"Linear alkanes","n-Pentane","109-66-0","CCCCC","C5H12",72.148780000000002,61.7,"58_ASTM",62,"58_ASTM",61.9,"58_ASTM",66,"58_ASTM",null,null,null,null,null,null,47.4,55,60.4,62.9,3.4,35.200000000000003,"35_TIM_HEN",-129.69999999999999,"19_SCI_SYR",365.9,26.4,"94_RUZ_MAJ",372.8,26.9,"19_SCI_ACD",68.5,"89_DAU_DAN",70.260999999999996,"19_SCI_ACD",44.7,"Calculated",685.95,"06_NIE_UNG",null,0.36,"19_ILO",18.7,3,"19_SPI_ACD",0,2.4,3.7999999999999999E-2,"19_HMDB",4.2999999999999997E-2,"19_SCI_ACD"]
[6,"Linear alkanes","n-Hexane","110-54-3","CCCCCC","C6H14",86.175359999999998,24.8,"58_ASTM",19,"58_ASTM",26,"58_ASTM",22,"58_ASTM",4.3,"15_DAH_MAR",47.9,"15_DAH_MAR, converted from ID [**]",21.8,21.7,34.6,39.4,27.2,27.8,0.3,69,"07_RIB_CAR",-95.3,"19_SCI_SYR",365.5,31.5,"94_RUZ_MAJ",335.4,28.9,"19_SCI_ACD",20.399999999999999,"89_DAU_DAN",20.132000000000001,"19_SCI_ACD",44.5,"Calculated",654.70000000000005,"09_DOM_FRA",0.32600000000000001,0.498,"90_GER",20.3,3,"19_SPI_ACD",0,2.33,9.4999999999999998E-3,"19_HMDB",1.6E-2,"19_SCI_ACD"]
[7,"Linear alkanes","n-Heptane","142-82-5","CCCCCCC","C7H16",100.20193999999999,0,"58_ASTM",0,"58_ASTM",0,"58_ASTM",0,"58_ASTM",3.86,"15_DAH_MAR",52.8,"15_DAH_MAR, converted from ID [**]",10.5,4.4000000000000004,22.2,22.2,3.2,3.4,-2.9,98.4,"51_BRO_EWA",-90.6,"19_SCI_SYR",364.8,36.549999999999997,"71_WIL_ZWO",317.39999999999998,31.8,"19_SCI_ACD",4.5999999999999996,"19_ILO, @20°C",6.0259999999999998,"19_SCI_ACD",44.3,"Calculated",679.56,"51_BRO_EWA",null,null,null,21.6,3,"19_SPI_ACD",0,2.29,3.3999999999999998E-3,"19_HMDB",4.7000000000000002E-3,"19_SCI_ACD"]
[8,"Branched alkanes","2-Methylpropane","75-28-5","CC(C)C","C4H10",58.122199999999999,102.1,"58_ASTM, converted",122,"58_ASTM",97.6,"58_ASTM",120,"58_ASTM",null,null,null,null,null,null,91.3,90,101.5,97.5,6,-10.4,"50_HUS_SMI, @750 Torr",-138.30000000000001,"19_SCI_SYR",376.8,21.9,"87_STE_MAL, @278 K",366.5,21.3,"19_SCI_ACD",348.1,"86_RID_BUN",343.97199999999998,"19_SCI_ACD",45,"Calculated",550.9,"86_RID_BUN",0.23799999999999999,0.43190000000000001,"86_RID_BUN, @-10°C",15.6,3,"19_SPI_ACD",0,2.5,4.8899999999999999E-2,"66_MCA",0.15,"19_SCI_ACD"]
[9,"Branched alkanes","2-Methylbutane","78-78-4","CCC(C)C","C5H12",72.148780000000002,92.3,"58_ASTM",100,"58_ASTM",90.3,"58_ASTM",104,"58_ASTM",10.07,"15_DAH_MAR",24,"15_DAH_MAR, converted from ID [**]",78.5,82.3,72.3,78.099999999999994,93.2,89.9,2.4,28,"08_YOO_KIM",-159.9,"19_SCI_SYR",343.7,24.8,"71_WIL_ZWO",361.8,26.1,"19_SCI_ACD",79,"19_ILO, @20°C",96.924999999999997,"19_SCI_ACD",44.7,"Calculated",619.70000000000005,"50_HUS_SMI, @20 °C",0.214,0.34520000000000001,"05_LID, @20°C",17.7,3,"19_SPI_ACD",0,2.4,4.8000000000000001E-2,"86_RID_BUN",6.0999999999999999E-2,"19_SCI_ACD"]
[10,"Branched alkanes","2,2-Dimethylpropane","463-82-1","CC(C)(C)C","C5H12",72.148780000000002,85.5,"58_ASTM",100,"58_ASTM",80.2,"58_ASTM",90,"58_ASTM",null,null,null,null,null,null,104.6,96.7,93,80.3,6.6,9.4,"33_WHI_FLE",-16.600000000000001,"19_SCI_SYR",302.2,21.8,"81_HOS_SCO",339.6,24.5,"19_SCI_ACD",172,"86_RID_BUN",189.31800000000001,"19_SCI_ACD",44.7,"Calculated",649,"19_SCI_ACD, @20 °C",null,null,null,17.2,3,"19_SPI_ACD",0,2.4,3.32E-2,"10_YAL_HE",7.1999999999999995E-2,"19_SCI_ACD"]
[11,"Branched alkanes","2-Methylpentane","107-83-5  ","CCCC(C)C","C6H14",86.175359999999998,73.400000000000006,"58_ASTM",82,"58_ASTM",73.5,"58_ASTM",78,"58_ASTM",6.21,"15_DAH_MAR",34.5,"15_DAH_MAR, converted from ID [**]",52.3,60.3,56.5,64.7,71.2,72.8,-0.4,60.6,"35_MAM",-153.69999999999999,"19_SCI_SYR",347,29.9,"71_WIL_ZWO",322.60000000000002,27.8,"19_SCI_ACD",28.13,"89_DAU_DAN",28.398,"19_SCI_ACD",44.5,"Calculated",657.02,"46_FOR_GLA",null,null,null,19.3,3,"19_SPI_ACD",0,2.33,1.4E-2,"86_RID_BUN",2.1999999999999999E-2,"19_SCI_ACD"]
[12,"Branched alkanes","3-Methylpentane","96-14-0  ","CCC(C)CC","C6H14",86.175359999999998,74.5,"58_ASTM",86,"58_ASTM",74.3,"58_ASTM",80,"58_ASTM",null,null,null,null,null,null,56.5,64.7,74.2,74.099999999999994,-1.3,63.2,"37_BRU_HIC",-162.9,"19_SCI_SYR",351.6,30.3,"71_WIL_ZWO",326.10000000000002,28.1,"19_SCI_ACD",25.33,"86_RID_BUN",25.198,"19_SCI_ACD",44.5,"Calculated",659.76,"46_FOR_GLA",0.307,0.4652,"86_RID_BUN",19.3,3,"19_SPI_ACD",0,2.33,1.7899999999999999E-2,"03_YAL_HE",2.1999999999999999E-2,"19_SCI_ACD"]
[13,"Branched alkanes","2,2-Dimethylbutane","75-83-2","CCC(C)(C)C","C6H14",86.175359999999998,91.8,"58_ASTM",89,"58_ASTM",93.4,"58_ASTM",97,"58_ASTM",9.82,"15_DAH_MAR",24.4,"15_DAH_MAR, converted from ID [**]",77.400000000000006,81.599999999999994,91,89.8,90.7,93.1,1.8,52.5,"35_MAM",-99,"19_SCI_SYR",321.39999999999998,27.7,"71_WIL_ZWO",305.2,26.3,"19_SCI_ACD",42.53,"84_BOU_FRI",43.195999999999998,"19_SCI_ACD",44.5,"Calculated",644.63,"07_IWA_KAS",null,null,null,18.899999999999999,3,"19_SPI_ACD",0,2.33,2.12E-2,"10_YAL_HE",2.7E-2,"19_SCI_ACD"]
[14,"Branched alkanes","2,3-Dimethylbutane","79-29-8  ","CC(C)C(C)C","C6H14",86.175359999999998,103.5,"58_ASTM, converted",96,"58_ASTM",94.3,"58_ASTM",106,"58_ASTM",null,null,null,null,null,null,88.4,88.3,99.8,94.6,7,57.93,"37_BRU_HIC",-128.80000000000001,"19_SCI_SYR",337.7,29.1,"71_WIL_ZWO",318,27.4,"19_SCI_ACD",31.33,"89_DAU_DAN",29.331,"19_SCI_ACD",44.5,"Calculated",656.98,"07_IWA_KAS",0.45660000000000001,0.69499999999999995,"89_DAU_DAN, @0°C",18.399999999999999,3,"19_SPI_ACD",0,2.33,2.2499999999999999E-2,"92_YAL_DAN",0.03,"19_SCI_ACD"]
[15,"Branched alkanes","2-Methylhexane","591-76-4  ","CCCCC(C)C","C7H16",100.20193999999999,42.4,"58_ASTM",40,"58_ASTM",46.4,"58_ASTM",42,"58_ASTM",null,null,43.5,"14_YAN_RAT",31.8,35.6,42.2,48.8,45.6,47.4,-2.8,90,"29_EDG_CAL",-118.2,"19_SCI_SYR",347.3,34.799999999999997,"71_WIL_ZWO",305.39999999999998,30.6,"19_SCI_ACD",5.3,"19_ILO, @14.9°C",8.6259999999999994,"19_SCI_ACD",44.3,"Calculated",678.9,"29_EDG_CAL, @20°C",null,null,null,20.7,3,"19_SPI_ACD",0,2.29,null,null,6.6E-3,"19_SCI_ACD"]
[16,"Branched alkanes","3-Methylhexane"," 589-34-4","CCCC(C)CC","C7H16",100.20193999999999,52,"58_ASTM",56,"58_ASTM",55.8,"58_ASTM",57,"58_ASTM",null,null,42,"16_JAM_NAS",35.200000000000003,40.1,42.2,48.8,49.4,55.1,-4.3,91.8,"27_TIM",-119,"19_SCI_SYR",350.3,35.1,"71_WIL_ZWO",308.39999999999998,30.9,"19_SCI_ACD",null,null,8.3859999999999992,"19_SCI_ACD",44.3,"Calculated",687,"29_EDG_CAL, @20°C",null,null,null,20.7,3,"19_SPI_ACD",0,2.29,null,null,6.6E-3,"19_SCI_ACD"]
[17,"Branched alkanes","2,2-Dimethylpentane"," 590-35-2","CCCC(C)(C)C","C7H16",100.20193999999999,92.8,"58_ASTM",89,"58_ASTM",95.6,"58_ASTM",93,"58_ASTM",null,null,null,null,null,null,78.599999999999994,82.4,85.5,95.1,-2.5,79.3,"27_TIM",-123.8,"19_SCI_SYR",323.3,32.4,"98_SVO_HYN",291.39999999999998,29.2,"19_SCI_ACD",null,null,13.999000000000001,"19_SCI_ACD",44.3,"Calculated",669.58,"46_FOR_GLA",null,null,null,20.2,3,"19_SPI_ACD",0,2.29,null,null,8.3000000000000001E-3,"19_SCI_ACD"]
[18,"Branched alkanes","3,3-Dimethylpentane","562-49-2  ","CCC(C)(C)CC","C7H16",100.20193999999999,80.8,"58_ASTM",84,"58_ASTM",86.6,"58_ASTM",88,"58_ASTM",null,null,null,null,null,null,78.599999999999994,82.4,86.2,86.9,-2.4,86,"29_EDG_CAL",-134.9,"19_SCI_SYR",329.3,33,"71_WIL_ZWO",295.39999999999998,29.6,"19_SCI_ACD",null,null,102.392,"19_SCI_ACD",44.3,"Calculated",689.09,"46_FOR_GLA",null,null,null,20.2,3,"19_SPI_ACD",0,2.29,null,null,8.2000000000000007E-3,"19_SCI_ACD"]
[19,"Branched alkanes","2,3-Dimethylpentane","565-59-3  ","CCC(C)C(C)C","C7H16",100.20193999999999,91.1,"58_ASTM",88,"58_ASTM",88.5,"58_ASTM",90,"58_ASTM",11.52,"15_DAH_MAR",22,"15_DAH_MAR, converted from ID [**]",83.8,85.7,68.099999999999994,75,89.8,88.1,1.7,90,"24_CHA_GRA",-104.71,"19_EPI, predicted",342.3,34.299999999999997,"79_MAJ_SVO_2",304.39999999999998,30.5,"19_SCI_ACD",null,null,88.259,"19_SCI_ACD",44.3,"Calculated",689.6,"54_FRE_LWO",null,null,null,19.8,3,"19_SPI_ACD",0,2.29,null,null,9.1999999999999998E-3,"19_SCI_ACD"]
[20,"Branched alkanes","2,4-Dimethylpentane","108-08-7","CC(C)CC(C)C","C7H16",100.20193999999999,83.1,"58_ASTM",76,"58_ASTM",83.8,"58_ASTM",78,"58_ASTM",7.8,"15_DAH_MAR",28.6,"15_DAH_MAR, converted from ID [**]",66.2,73.599999999999994,68.099999999999994,75,84.3,83.2,1,80.8,"29_EDG_CAL",-199.9,"19_SCI_SYR",326.3,32.700000000000003,"98_SVO_HYN",294.39999999999998,29.5,"19_SCI_ACD",null,null,12.599,"19_SCI_ACD",44.3,"Calculated",674.5,"29_EDG_CAL, @20°C",null,null,null,19.8,3,"19_SPI_ACD",0,2.29,null,null,9.2999999999999992E-3,"19_SCI_ACD"]
[21,"Branched alkanes","3-Ethylpentane","617-78-7  ","CCC(CC)CC","C7H16",100.20193999999999,65,"58_ASTM",64,"58_ASTM",69.3,"58_ASTM",72,"58_ASTM",6.3,"15_DAH_MAR",34.1,"15_DAH_MAR, converted from ID [**]",53.2,61.3,42.2,48.8,64.3,68.8,-8.6999999999999993,93.3,"29_EDG_CAL",-118.6,"19_SCI_SYR",350.3,35.1,"98_SVO_HYN",310.39999999999998,31.1,"19_SCI_ACD",null,null,7.8390000000000004,"19_SCI_ACD",44.3,"Calculated",693.77,"40_BRO_HOW",null,null,null,20.7,3,"19_SPI_ACD",0,2.29,null,null,6.6E-3,"19_SCI_ACD"]
[22,"Branched alkanes","2,2,3-Trimethylbutane","464-06-2  ","CC(C)C(C)(C)C","C7H16",100.20193999999999,112.1,"58_ASTM, converted",112,"58_ASTM",101.3,"58_ASTM, converted",112,"58_ASTM",29.61,"15_DAH_MAR",12.9,"15_DAH_MAR, converted from ID [**]",106.4,97.6,102.6,95.8,107.2,101.7,10.199999999999999,80.900000000000006,"02_MU_FEN",-25,"19_SCI_SYR",319.39999999999998,32,"71_WIL_ZWO",288.39999999999998,28.9,"19_SCI_ACD",null,null,11.999000000000001,"19_SCI_ACD",44.3,"Calculated",685.76,"40_BRO_HOW",null,null,null,19.399999999999999,3,"19_SPI_ACD",0,2.29,null,null,1.0999999999999999E-2,"19_SCI_ACD"]
[23,"Branched alkanes","2-Methylheptane","592-27-8  ","CCCCCC(C)C","C8H18",114.22852,21.7,"58_ASTM",12,"58_ASTM",23.8,"58_ASTM",24,"58_ASTM",3.88,"15_DAH_MAR",52.6,"15_DAH_MAR, converted from ID [**]",11.1,5.3,28.6,31.3,22.3,26.8,-5.7,118,"09_BUE",-108.9,"19_SCI_SYR",347.5,39.700000000000003,"71_WIL_ZWO",291.5,33.299999999999997,"19_SCI_ACD",5.3,"19_ILO, @38°C",2.7330000000000001,"19_SCI_ACD",44.2,"Calculated",693.92,"46_FOR_GLA",null,null,null,21.8,3,"19_SPI_ACD",0,2.25,null,null,1.8E-3,"19_SCI_ACD"]
[24,"Branched alkanes","3-Methylheptane","589-81-1  ","CCCCC(C)CC","C8H18",114.22852,26.8,"58_ASTM",30,"58_ASTM",35,"58_ASTM",30,"58_ASTM",4.5999999999999996,"15_DAH_MAR",45,"15_DAH_MAR, converted from ID [**]",28.3,30.9,28.6,31.3,26,35.200000000000003,-7.5,117.6,"11_CLA",-100,"19_SCI_SYR",348.4,39.799999999999997,"71_WIL_ZWO",295,33.700000000000003,"19_SCI_ACD",null,null,26.131,"19_SCI_ACD",44.2,"Calculated",701.75,"46_FOR_GLA",null,null,null,21.8,3,"19_SPI_ACD",0,2.25,7.9000000000000001E-4,"19_HMDB",1.8E-3,"19_SCI_ACD"]
[25,"Branched alkanes","4-Methylheptane","589-53-7","CCCC(C)CCC","C8H18",114.22852,26.7,"58_ASTM",30,"58_ASTM",39,"58_ASTM",48,"58_ASTM",null,null,null,null,null,null,28.6,31.3,29.2,39.4,-9.5,118,"11_CLA",-121,"19_SCI_SYR",347.5,39.700000000000003,"71_WIL_ZWO",292.39999999999998,33.4,"19_SCI_ACD",null,null,2.8130000000000002,"19_SCI_ACD",44.2,"Calculated",700.55,"46_FOR_GLA",null,null,null,21.8,3,"19_SPI_ACD",0,2.25,null,null,1.8E-3,"19_SCI_ACD"]
[26,"Branched alkanes","2,3-Dimethylhexane","584-94-1","CCCC(C)C(C)C","C8H18",114.22852,71.3,"58_ASTM",70,"58_ASTM",78.900000000000006,"58_ASTM",76,"58_ASTM",null,null,null,null,null,null,51.3,59.3,66.5,73.2,-4.2,113.9,"11_CLA, @758 Torr",-91.83,"19_EPI, predicted",339.7,38.799999999999997,"71_WIL_ZWO",290.60000000000002,33.200000000000003,"19_SCI_ACD",null,null,3.08,"19_SCI_ACD",44.2,"Calculated",708.09,"46_FOR_GLA",null,null,null,21,3,"19_SPI_ACD",0,2.25,null,null,2.5000000000000001E-3,"19_SCI_ACD"]
[27,"Branched alkanes","2,4-Dimethylhexane","589-43-5  ","CCC(C)CC(C)C","C8H18",114.22852,65.2,"58_ASTM",64,"58_ASTM",69.900000000000006,"58_ASTM",74,"58_ASTM",null,null,null,null,null,null,51.3,59.3,66.5,73.2,-4.2,110,"11_CLA, @763 Torr",-91.83,"19_EPI, predicted",330.9,37.799999999999997,"71_WIL_ZWO",284.5,32.5,"19_SCI_ACD",null,null,3.92,"19_SCI_ACD",44.2,"Calculated",696.2,"46_FOR_GLA",null,null,null,21,3,"19_SPI_ACD",0,2.25,null,null,2.5000000000000001E-3,"19_SCI_ACD"]
[28,"Branched alkanes","2,5-Dimethylhexane","592-13-2","CC(C)CCC(C)C","C8H18",114.22852,55.2,"58_ASTM",null,null,55.7,"58_ASTM",null,null,null,null,null,null,null,null,51.3,59.3,59.8,54.7,-3.7,109.4,"54_BAZ_KOP",-91,"19_SCI_SYR",331.8,37.9,"71_WIL_ZWO",284.5,32.5,"19_SCI_ACD",null,null,4.0129999999999999,"19_SCI_ACD",44.2,"Calculated",689.34,"46_FOR_GLA",null,null,null,21,3,"19_SPI_ACD",0,2.25,null,null,2.5000000000000001E-3,"19_SCI_ACD"]
[29,"Branched alkanes","3,3-Dimethylhexane","563-16-6","CCCC(C)(C)CC","C8H18",114.22852,75.5,"58_ASTM",72,"58_ASTM",83.4,"58_ASTM",81,"58_ASTM",null,null,null,null,null,null,66.8,74,75.400000000000006,83.5,-7.7,111.6,"80_BRA_KHE",-126.1,"19_SCI_SYR",328.3,37.5,"47_OSB_GIN",282.8,32.299999999999997,"19_SCI_ACD",null,null,36.130000000000003,"19_SCI_ACD",44.2,"Calculated",705.96,"46_FOR_GLA",null,null,null,21.4,3,"19_SPI_ACD",0,2.25,null,null,2.2000000000000001E-3,"19_SCI_ACD"]
[30,"Branched alkanes","2,2-Dimethylhexane","590-73-8","CCCCC(C)(C)C","C8H18",114.22852,72.5,"58_ASTM",67,"58_ASTM",77.400000000000006,"58_ASTM",76,"58_ASTM",null,null,null,null,null,null,66.8,74,72.3,77.599999999999994,-6.6,106.8,"80_BRA_KHE, @753 Torr",-121.1,"19_SCI_SYR",326.5,37.299999999999997,"71_WIL_ZWO",281,32.1,"19_SCI_ACD",null,null,4.5460000000000003,"19_SCI_ACD",44.2,"Calculated",691.12,"46_FOR_GLA",null,null,null,21.4,3,"19_SPI_ACD",0,2.25,null,null,2.2000000000000001E-3,"19_SCI_ACD"]
[31,"Branched alkanes","3,4-Dimethylhexane","583-48-2","CCC(C)C(C)CC","C8H18",114.22852,76.3,"58_ASTM",67,"58_ASTM",81.7,"58_ASTM",80,"58_ASTM",null,null,null,null,null,null,51.3,59.3,73.400000000000006,80.900000000000006,-4.3,117,"24_DEW_WEC",-91.83,"19_EPI, predicted",341.4,39,"47_OSB_GIN",290.60000000000002,33.200000000000003,"19_SCI_ACD",null,null,2.8660000000000001,"19_SCI_ACD",44.2,"Calculated",715.16,"46_FOR_GLA",null,null,null,21,3,"19_SPI_ACD",0,2.25,null,null,2.5000000000000001E-3,"19_SCI_ACD"]
[32,"Branched alkanes","3-Ethylhexane","619-99-8","CCCC(CC)CC","C8H18",114.22852,33.5,"58_ASTM",49,"58_ASTM",52.4,"58_ASTM",48,"58_ASTM",null,null,null,null,null,null,28.6,31.3,39,52.4,-14,118.6,"51_AUD_GOS, @750 Torr",-80.099999999999994,"19_EPI, predicted",347.5,39.700000000000003,"71_WIL_ZWO",294.10000000000002,33.6,"19_SCI_ACD",null,null,2.76,"19_SCI_ACD",44.2,"Calculated",709.48,"46_FOR_GLA",null,null,null,21.8,3,"19_SPI_ACD",0,2.25,null,null,1.8E-3,"19_SCI_ACD"]
[33,"Branched alkanes","2,2,3-Trimethylpentane","564-02-3","CCC(C)C(C)(C)C","C8H18",114.22852,109.6,"58_ASTM, converted",104,"58_ASTM",99.9,"58_ASTM",112,"58_ASTM",null,null,null,null,null,null,87.8,88,106,100.1,6.8,110.2,"33_LAU_WHI",-112.2,"19_SCI_SYR",323,36.9,"71_WIL_ZWO",279.3,31.9,"19_SCI_ACD",null,null,3.7730000000000001,"19_SCI_ACD",44.2,"Calculated",712.07,"46_FOR_GLA",null,null,null,20.6,3,"19_SPI_ACD",0,2.25,null,null,3.0999999999999999E-3,"19_SCI_ACD"]
[34,"Branched alkanes","2,2,4-Trimethylpentane","540-84-1  ","CC(C)CC(C)(C)C","C8H18",114.22852,100,"58_ASTM",100,"58_ASTM",100,"58_ASTM",100,"58_ASTM",17.690000000000001,"15_DAH_MAR",17,"15_DAH_MAR, converted from ID [**]",96.7,92.9,87.8,88,103.1,100.4,5,99.3,"33_LAU_WHI",-107.3,"19_SCI_SYR",307.3,35.1,"71_WIL_ZWO",269.60000000000002,30.8,"19_SCI_ACD",5.0999999999999996,"19_ILO, @20°C",6.0259999999999998,"19_SCI_ACD",44.2,"Calculated",687.77,"46_FOR_GLA",0.4844,0.70409999999999995,"12_RAF_RAN",20.6,3,"19_SPI_ACD",0,2.25,2.0999999999999999E-3,"19_GES, @20°C",3.0999999999999999E-3,"19_SCI_ACD"]
[35,"Branched alkanes","2,3,3-Trimethylpentane","560-21-4","CCC(C)(C)C(C)C","C8H18",114.22852,106,"58_ASTM",100,"58_ASTM",99.4,"58_ASTM",110,"58_ASTM",null,null,null,null,null,null,87.8,88,108.3,99.6,8.3000000000000007,113.6,"33_LAU_WHI",-100.9,"19_SCI_SYR",325.7,37.200000000000003,"71_WIL_ZWO",281,32.1,"19_SCI_ACD",null,null,3.08,"19_SCI_ACD",44.2,"Calculated",722.32,"46_FOR_GLA",null,null,null,20.6,3,"19_SPI_ACD",0,2.25,null,null,3.0999999999999999E-3,"19_SCI_ACD"]
[36,"Branched alkanes","2,3,4-Trimethylpentane","565-75-3  ","CC(C)C(C)C(C)C","C8H18",114.22852,102.5,"58_ASTM, converted",97,"58_ASTM",95.9,"58_ASTM",102,"58_ASTM",null,null,null,null,null,null,84.9,86.3,102.6,96.1,7.7,112.8,"33_LAU_WHI",-109.2,"19_SCI_SYR",330,37.700000000000003,"71_WIL_ZWO",283.60000000000002,32.4,"19_SCI_ACD",null,null,3.266,"19_SCI_ACD",44.2,"Calculated",715.03,"46_FOR_GLA",null,null,null,20.100000000000001,3,"19_SPI_ACD",0,2.25,null,null,3.5000000000000001E-3,"19_SCI_ACD"]
[37,"Branched alkanes","3-Ethyl-2-methylpentane","609-26-7","CCC(CC)C(C)C","C8H18",114.22852,87.3,"58_ASTM",76,"58_ASTM",88.1,"58_ASTM",85,"58_ASTM",null,null,null,null,null,null,51.3,59.3,90.4,88.3,-2.2999999999999998,114,"08_CLA",-114.9,"19_SCI_SYR",337,38.5,"71_WIL_ZWO",288,32.9,"19_SCI_ACD",null,null,3.0259999999999998,"19_SCI_ACD",44.2,"Calculated",719.32,"46_FOR_GLA, @20 °C",null,null,null,21,3,"19_SPI_ACD",0,2.25,null,null,2.5000000000000001E-3,"19_SCI_ACD"]
[38,"Branched alkanes","3-Ethyl-3-methylpentane","1067-08-9  ","CCC(C)(CC)CC","C8H18",114.22852,80.8,"58_ASTM",76,"58_ASTM",88.7,"58_ASTM",88,"58_ASTM",null,null,null,null,null,null,66.8,74,83.7,88.8,-5.5,118.4,"51_AUD_GOS, @750 Torr",-90.9,"19_SCI_SYR",332.7,38,"71_WIL_ZWO",287.10000000000002,32.799999999999997,"19_SCI_ACD",null,null,2.6930000000000001,"19_SCI_ACD",44.2,"Calculated",723.54,"46_FOR_GLA",null,null,null,21.4,3,"19_SPI_ACD",0,2.25,null,null,2.2000000000000001E-3,"19_SCI_ACD"]
[39,"Branched alkanes","2,2,3,3-Tetramethylbutane","594-82-1  ","CC(C)(C)C(C)(C)C","C8H18",114.22852,null,null,null,null,null,null,null,null,null,null,null,null,null,null,111.8,99.9,110.4,96.7,14.6,106.5,"83_KUC_NUR, average",100.7,"19_SCI_SYR",null,null,null,289.8,33.1,"19_SCI_ACD",null,null,4.4260000000000002,"19_SCI_ACD",44.2,"Calculated",710,"19_SCI_ACD, @20 °C",null,null,null,20.2,3,"19_SPI_ACD",0,2.25,null,null,3.8999999999999998E-3,"19_SCI_ACD"]
[40,"Branched alkanes","2-Methyloctane","3221-61-2  ","CCCCCCC(C)C","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,15.5,12.2,0.4,9.8000000000000007,-9,143,"49_BAZ_UKH, @759 Torr",-80.3,"19_SCI_SYR",350.1,44.9,"71_WIL_ZWO",284.60000000000002,36.5,"19_SCI_ACD",null,null,0.89700000000000002,"19_SCI_ACD",44.1,"Calculated",713.5,"49_BAZ_UKH, @20 °C",null,null,null,22.8,3,"19_SPI_ACD",0,2.2200000000000002,null,null,4.4000000000000002E-4,"19_SCI_ACD"]
[41,"Branched alkanes","3-Methyloctane","2216-33-3","CCCCCC(C)CC","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,15.5,12.2,4.2,18.399999999999999,-10.8,144.214,"54_POM_FOO",-107.6,"19_SCI_SYR",350.1,44.9,"71_WIL_ZWO",284.60000000000002,36.5,"19_SCI_ACD",null,null,0.89200000000000002,"19_SCI_ACD",44.1,"Calculated",720.5,"54_POM_FOO, @20 °C",null,null,null,22.8,3,"19_SPI_ACD",0,2.2200000000000002,null,null,4.4000000000000002E-4,"19_SCI_ACD"]
[42,"Branched alkanes","4-Methyloctane","2216-34-4  ","CCCCC(C)CCC","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,15.5,12.2,7.5,23.9,-12.8,142.30000000000001,"52_SLA_WIS",-113.3,"19_SCI_SYR",347,44.5,"71_WIL_ZWO",283,36.299999999999997,"19_SCI_ACD",null,null,0.96799999999999997,"19_SCI_ACD",44.1,"Calculated",720.17,"54_POM_FOO, @20 °C",null,null,null,22.8,3,"19_SPI_ACD",0,2.2200000000000002,null,null,4.4000000000000002E-4,"19_SCI_ACD"]
[43,"Branched alkanes","2,2-Dimethylheptane","1071-26-7","CCCCCC(C)(C)C","C9H20",128.2551,50.3,"58_ASTM",54,"58_ASTM",60.5,"58_ASTM",63,"58_ASTM",null,null,null,null,null,null,55.2,63.4,52,61.8,-10,132.69999999999999,"02_MU_FEN",-113,"19_SCI_SYR",329.8,42.3,"71_WIL_ZWO",276,35.4,"19_SCI_ACD",null,null,1.48,"19_SCI_ACD",44.1,"Calculated",715.7,"55_CHE_CHE, @20 °C",null,null,null,22.4,3,"19_SPI_ACD",0,2.2200000000000002,null,null,5.4000000000000001E-4,"19_SCI_ACD"]
[44,"Branched alkanes","2,3-Dimethylheptane","3074-71-3","CCCCC(C)C(C)C","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,36.200000000000003,41.4,41.7,50.4,-8.1999999999999993,140,"50_LEV_FAI",-116,"19_SCI_SYR",339.9,43.6,"71_WIL_ZWO",282.2,36.200000000000003,"19_SCI_ACD",null,null,1.0049999999999999,"19_SCI_ACD",44.1,"Calculated",725.8,"50_LEV_FAI, @20°C",null,null,null,22,3,"19_SPI_ACD",0,2.2200000000000002,null,null,5.9999999999999995E-4,"19_SCI_ACD"]
[45,"Branched alkanes","2,4-Dimethylheptane","2213-23-2  ","CCCC(C)CC(C)C","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,36.200000000000003,41.4,47.2,61.2,-9,133.6,"02_MU_FEN",-79.22,"19_EPI, predicted",334.5,42.9,"71_WIL_ZWO",277.60000000000002,35.6,"19_SCI_ACD",null,null,1.373,"19_SCI_ACD",44.1,"Calculated",715.8,"47_LEV_KLE, @20°C",null,null,null,22,3,"19_SPI_ACD",0,2.2200000000000002,null,null,5.9999999999999995E-4,"19_SCI_ACD"]
[46,"Branched alkanes","2,5-Dimethylheptane","2216-30-0","CCC(C)CCC(C)C","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,36.200000000000003,41.4,41.7,50.4,-8.1999999999999993,136.1,"02_MU_FEN",-79.22,"19_EPI, predicted",337.6,43.3,"71_WIL_ZWO",279.10000000000002,35.799999999999997,"19_SCI_ACD",null,null,1.256,"19_SCI_ACD",44.1,"Calculated",714,"31_LEV_MAR, @22°C",null,null,null,22,3,"19_SPI_ACD",0,2.2200000000000002,null,null,5.9999999999999995E-4,"19_SCI_ACD"]
[47,"Branched alkanes","2,6-Dimethylheptane","1072-05-5","CC(C)CCCC(C)C","C9H20",128.2551,36,"19_COO",null,null,null,null,null,null,null,null,null,null,null,null,36.200000000000003,41.4,37.200000000000003,41.3,-7.1,135.30000000000001,"02_MU_FEN",-102.9,"19_SCI_SYR",337.6,43.3,"71_WIL_ZWO",278.39999999999998,35.700000000000003,"19_SCI_ACD",null,null,1.3080000000000001,"19_SCI_ACD",44.1,"Calculated",709.8,"46_VOG, @20°C",null,null,null,22,3,"19_SPI_ACD",0,2.2200000000000002,null,null,5.9999999999999995E-4,"19_SCI_ACD"]
[48,"Branched alkanes","3,3-Dimethylheptane","4032-86-4","CCCCC(C)(C)CC","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,55.2,63.4,58.4,68.7,-12.2,137.4,"02_MU_FEN",-61.6,"19_EPI, predicted",332.2,42.6,"71_WIL_ZWO",279.89999999999998,35.9,"19_SCI_ACD",null,null,1.1839999999999999,"19_SCI_ACD",44.1,"Calculated",727,"40_CAM_EBY, @20°C",null,null,null,22.4,3,"19_SPI_ACD",0,2.2200000000000002,null,null,5.4000000000000001E-4,"19_SCI_ACD"]
[49,"Branched alkanes","3,4-Dimethylheptane","922-28-1  ","CCCC(C)C(C)CC","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,36.200000000000003,41.4,53.4,70.8,-9.5,140.69999999999999,"02_MU_FEN",-79.22,"19_EPI, predicted",339.9,43.6,"71_WIL_ZWO",282.2,36.200000000000003,"19_SCI_ACD",null,null,1.0089999999999999,"19_SCI_ACD",44.1,"Calculated",731.4,"44_HEN_CHA, @20°C",null,null,null,22,3,"19_SPI_ACD",0,2.2200000000000002,null,null,5.9999999999999995E-4,"19_SCI_ACD"]
[50,"Branched alkanes","3,5-Dimethylheptane","926-82-9","CCC(C)CC(C)CC","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,36.200000000000003,41.4,47.2,61.2,-9,136.1,"02_MU_FEN",-79.22,"19_EPI, predicted",337.6,43.3,"71_WIL_ZWO",279.10000000000002,35.799999999999997,"19_SCI_ACD",null,null,1.224,"19_SCI_ACD",44.1,"Calculated",719.9,"53_TRE_TAT, @20°C",null,null,null,22,3,"19_SPI_ACD",0,2.2200000000000002,null,null,5.9999999999999995E-4,"19_SCI_ACD"]
[51,"Branched alkanes","4,4-Dimethylheptane","1068-19-5","CCCC(C)(C)CCC","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,55.2,63.4,65,78.900000000000006,-13.1,135.30000000000001,"02_MU_FEN",-61.6,"19_EPI, predicted",329,42.2,"71_WIL_ZWO",278.39999999999998,35.700000000000003,"19_SCI_ACD",null,null,1.2929999999999999,"19_SCI_ACD",44.1,"Calculated",722.1,"52_LEV_TAN, @20°C",null,null,null,22.4,3,"19_SPI_ACD",0,2.2200000000000002,null,null,5.4000000000000001E-4,"19_SCI_ACD"]
[52,"Branched alkanes","3-Ethylheptane","15869-80-4  ","CCCCC(CC)CC","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,15.5,12.2,17.899999999999999,38.299999999999997,-17.8,143.1,"02_MU_FEN",-114.9,"19_SCI_SYR",347,44.5,"71_WIL_ZWO",284.60000000000002,36.5,"19_SCI_ACD",null,null,0.90800000000000003,"19_SCI_ACD",44.1,"Calculated",725.1,"49_BAZ_UKH, @20°C",null,null,null,22.8,3,"19_SPI_ACD",0,2.2200000000000002,null,null,4.4000000000000002E-4,"19_SCI_ACD"]
[53,"Branched alkanes","4-Ethylheptane","2216-32-2","CCCC(CC)CCC","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,15.5,12.2,27,46.8,-19.5,141.30000000000001,"02_MU_FEN",-67.64,"19_SCI_SYR",343.8,44.1,"61_LAB_GRE",283,36.299999999999997,"19_SCI_ACD",null,null,0.98499999999999999,"19_SCI_ACD",44.1,"Calculated",722,"19_SCI_ACD, @20°C",null,null,null,22.8,3,"19_SPI_ACD",0,2.2200000000000002,null,null,4.4000000000000002E-4,"19_SCI_ACD"]
[54,"Branched alkanes","2,2,3-Trimethylhexane","16747-25-4  ","CCCC(C)C(C)(C)C","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,74.5,79.599999999999994,99,95.6,-1.2,133.69999999999999,"02_MU_FEN",-73.25,"19_EPI, predicted",325.10000000000002,41.7,"71_WIL_ZWO",277.60000000000002,35.6,"19_SCI_ACD",null,null,1.373,"19_SCI_ACD",44.1,"Calculated",729.2,"61_MAR_PET, @20°C",null,null,null,21.6,3,"19_SPI_ACD",0,2.2200000000000002,null,null,7.3999999999999999E-4,"19_SCI_ACD"]
[55,"Branched alkanes","2,2,4-Trimethylhexane","16747-26-5","CCC(C)CC(C)(C)C","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,74.5,79.599999999999994,99,95.6,-1.2,126.6,"02_MU_FEN",-120,"19_SCI_SYR",317.3,40.700000000000003,"71_WIL_ZWO",271.3,34.799999999999997,"19_SCI_ACD",null,null,1.96,"19_SCI_ACD",44.1,"Calculated",711,"52_TUR_TUR",null,null,null,21.6,3,"19_SPI_ACD",0,2.2200000000000002,null,null,7.3999999999999999E-4,"19_SCI_ACD"]
[56,"Branched alkanes","2,2,5-Trimethylhexane","3522-94-9  ","CC(C)CCC(C)(C)C","C9H20",128.2551,null,null,91,"58_ASTM",null,null,88,"58_ASTM",null,null,null,null,null,null,74.5,79.599999999999994,95.5,95.1,-2.1,124.1,"02_MU_FEN",-105.7,"19_SCI_SYR",313.39999999999998,40.200000000000003,"71_WIL_ZWO",262.8,33.700000000000003,"19_SCI_ACD",0.59,"19_ILO",2.133,"19_SCI_ACD",44.1,"Calculated",707.5,"61_MAR_PET, @20°C",null,null,null,21.6,3,"19_SPI_ACD",0,2.2200000000000002,2.0000000000000001E-4,"19_ILO",7.3999999999999999E-4,"19_SCI_ACD"]
[57,"Branched alkanes","2,3,3-Trimethylhexane","16747-28-7","CCCC(C)(C)C(C)C","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,74.5,79.599999999999994,102.1,95.7,-0.1,137.69999999999999,"02_MU_FEN",-116.8,"19_SCI_SYR",328.3,42.1,"71_WIL_ZWO",280.7,36,"19_SCI_ACD",null,null,1.143,"19_SCI_ACD",44.1,"Calculated",732.3,"52_LEV_TAN, @20°C",null,null,null,21.6,3,"19_SPI_ACD",0,2.2200000000000002,null,null,7.3999999999999999E-4,"19_SCI_ACD"]
[58,"Branched alkanes","2,3,4-Trimethylhexane","921-47-1  ","CCC(C)C(C)C(C)C","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,63.2,71.2,95.5,91.4,2.8,139.1,"02_MU_FEN",-90.9,"19_EPI, predicted",332.9,42.7,"71_WIL_ZWO",280.7,36,"19_SCI_ACD",null,null,1.1120000000000001,"19_SCI_ACD",44.1,"Calculated",734.7,"52_LEV_TAN, @20°C",null,null,null,21.2,3,"19_SPI_ACD",0,2.2200000000000002,null,null,8.4999999999999995E-4,"19_SCI_ACD"]
[59,"Branched alkanes","2,3,5-Trimethylhexane","1069-53-0  ","CC(C)CC(C)C(C)C","C9H20",128.2551,null,null,81,"58_ASTM",null,null,78,"58_ASTM",null,null,null,null,null,null,63.2,71.2,90.9,88.9,2.1,131.4,"02_MU_FEN",-127.9,"19_SCI_SYR",322.8,41.4,"71_WIL_ZWO",268.2,34.4,"19_SCI_ACD",null,null,1.4930000000000001,"19_SCI_ACD",44.1,"Calculated",721.9,"51_FIN_FUR, @20°C",null,null,null,21.2,3,"19_SPI_ACD",0,2.2200000000000002,null,null,8.4999999999999995E-4,"19_SCI_ACD"]
[60,"Branched alkanes","2,4,4-Trimethylhexane","16747-30-1","CCC(C)(C)CC(C)C","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,74.5,79.599999999999994,102.1,95.7,-0.1,130.69999999999999,"02_MU_FEN",-113.4,"19_SCI_SYR",320.5,41.1,"71_WIL_ZWO",274.5,35.200000000000003,"19_SCI_ACD",null,null,1.64,"19_SCI_ACD",44.1,"Calculated",719.6,"41_LEV_KAG, @20°C",null,null,null,21.6,3,"19_SPI_ACD",0,2.2200000000000002,null,null,7.3999999999999999E-4,"19_SCI_ACD"]
[61,"Branched alkanes","3,3,4-Trimethylhexane","16747-31-2","CCC(C)C(C)(C)CC","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,74.5,79.599999999999994,104.9,95.5,0.8,140.5,"02_MU_FEN",-101.2,"19_SCI_SYR",329,42.2,"71_WIL_ZWO",281.5,36.1,"19_SCI_ACD",null,null,1.0589999999999999,"19_SCI_ACD",44.1,"Calculated",722,"19_SCI_ACD, @20°C",null,null,null,21.6,3,"19_SPI_ACD",0,2.2200000000000002,null,null,7.3999999999999999E-4,"19_SCI_ACD"]
[62,"Branched alkanes","3-Ethyl-2-methylhexane","16789-46-1","CCCC(CC)C(C)C","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,36.200000000000003,41.4,67.099999999999994,80,-9.1999999999999993,138.1,"02_MU_FEN",-79.22,"19_EPI, predicted",336.8,43.2,"61_LAB_GRE",280.7,36,"19_SCI_ACD",null,null,1.119,"19_SCI_ACD",44.1,"Calculated",721,"19_SCI_ACD, @20°C",null,null,null,22,3,"19_SPI_ACD",0,2.2200000000000002,null,null,5.9999999999999995E-4,"19_SCI_ACD"]
[63,"Branched alkanes","4-Ethyl-2-methylhexane","3074-75-7  ","CCC(CC)CC(C)C","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,36.200000000000003,41.4,67.099999999999994,80,-9.1999999999999993,133.9,"02_MU_FEN",-79.22,"19_EPI, predicted",334.5,42.9,"61_LAB_GRE",277.60000000000002,35.6,"19_SCI_ACD",null,null,1.347,"19_SCI_ACD",44.1,"Calculated",721,"19_SCI_ACD, @20°C",null,null,null,22,3,"19_SPI_ACD",0,2.2200000000000002,null,null,5.9999999999999995E-4,"19_SCI_ACD"]
[64,"Branched alkanes","3-Ethyl-3-methylhexane","3074-76-8  ","CCCC(C)(CC)CC","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,55.2,63.4,70.7,85.7,-12.8,140.69999999999999,"02_MU_FEN",-61.6,"19_EPI, predicted",334.5,42.9,"61_LAB_GRE",282.2,36.200000000000003,"19_SCI_ACD",null,null,1.008,"19_SCI_ACD",44.1,"Calculated",724,"19_SCI_ACD, @20°C",null,null,null,22.4,3,"19_SPI_ACD",0,2.2200000000000002,null,null,5.4000000000000001E-4,"19_SCI_ACD"]
[65,"Branched alkanes","3-Ethyl-4-methylhexane","3074-77-9","CCC(C)C(CC)CC","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,36.200000000000003,41.4,73.7,83.4,-8.6,140.5,"02_MU_FEN",-79.22,"19_EPI, predicted",339.9,43.6,"61_LAB_GRE",282.2,36.200000000000003,"19_SCI_ACD",null,null,1.036,"19_SCI_ACD",44.1,"Calculated",738,"57_LUK_LAN, @20°C",null,null,null,22,3,"19_SPI_ACD",0,2.2200000000000002,null,null,5.9999999999999995E-4,"19_SCI_ACD"]
[66,"Branched alkanes","2,2,3,4-Tetramethylpentane","1186-53-4  ","CC(C)C(C)C(C)(C)C","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,100.1,94.6,117.4,108.8,12.5,133.1,"02_MU_FEN",-121,"19_SCI_SYR",318.10000000000002,40.799999999999997,"71_WIL_ZWO",277.60000000000002,35.6,"19_SCI_ACD",null,null,1.36,"19_SCI_ACD",44.1,"Calculated",720,"19_SCI_ACD, @20°C",null,null,null,20.8,3,"19_SPI_ACD",0,2.2200000000000002,null,null,1.1000000000000001E-3,"19_SCI_ACD"]
[67,"Branched alkanes","2,3,3,4-Tetramethylpentane","16747-38-9","CC(C)C(C)(C)C(C)C","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,100.1,94.6,118.9,108.4,13.6,141.6,"02_MU_FEN",-102.1,"19_SCI_SYR",325.89999999999998,41.8,"71_WIL_ZWO",283,36.299999999999997,"19_SCI_ACD",null,null,0.98099999999999998,"19_SCI_ACD",44.1,"Calculated",720,"19_SCI_ACD, @20°C",null,null,null,20.8,3,"19_SPI_ACD",0,2.2200000000000002,null,null,1.1000000000000001E-3,"19_SCI_ACD"]
[68,"Branched alkanes","2,2,4,4-Tetramethylpentane","1070-87-7  ","CC(C)(C)CC(C)(C)C","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,102.2,95.6,107.3,97.4,11.6,122.3,"02_MU_FEN",-66.5,"19_SCI_SYR",297.8,38.200000000000003,"71_WIL_ZWO",253.4,32.5,"19_SCI_ACD",null,null,2.2130000000000001,"19_SCI_ACD",44.1,"Calculated",719.8,"57_LEV_SHA, @20°C",null,null,null,21.2,3,"19_SPI_ACD",0,2.2200000000000002,null,null,9.2000000000000003E-4,"19_SCI_ACD"]
[69,"Branched alkanes","2,2,3,3-Tetramethylpentane","7154-79-2  ","CCC(C)(C)C(C)(C)C","C9H20",128.2551,116.8,"58_ASTM, converted",122,"58_ASTM",95,"58_ASTM",113,"58_ASTM",null,null,null,null,null,null,102.2,95.6,112.1,95.2,16.8,140.30000000000001,"02_MU_FEN",-9.8000000000000007,"19_SCI_SYR",321.2,41.2,"71_WIL_ZWO",282.2,36.200000000000003,"19_SCI_ACD",null,null,1.024,"19_SCI_ACD",44.1,"Calculated",723,"19_SCI_ACD, @20°C",null,null,null,21.2,3,"19_SPI_ACD",0,2.2200000000000002,null,null,9.2000000000000003E-4,"19_SCI_ACD"]
[70,"Branched alkanes","3-Ethyl-2,3-dimethylpentane","16747-33-4  ","CCC(C)(CC)C(C)C","C9H20",128.2551,null,null,null,null,null,null,null,null,null,null,null,null,null,null,74.5,79.599999999999994,110.3,95.2,3.8,142.1,"02_MU_FEN",-73.25,"19_EPI, predicted",332.9,42.7,"71_WIL_ZWO",284.60000000000002,36.5,"19_SCI_ACD",null,null,0.89100000000000001,"19_SCI_ACD",44.1,"Calculated",722,"19_SCI_ACD, @20°C",null,null,null,21.6,3,"19_SPI_ACD",0,2.2200000000000002,null,null,7.3999999999999999E-4,"19_SCI_ACD"]
[71,"Branched alkanes","3-Ethyl-2,2-dimethylpentane","16747-32-3","CCC(CC)C(C)(C)C","C9H20",128.2551,112.1,"58_ASTM, converted",108,"58_ASTM",null,null,null,null,null,null,null,null,null,null,74.5,79.599999999999994,109,95.1,2.9,133.9,"02_MU_FEN",-99.3,"19_SCI_SYR",325.10000000000002,41.7,"71_WIL_ZWO",277.60000000000002,35.6,"19_SCI_ACD",null,null,1.36,"19_SCI_ACD",44.1,"Calculated",722,"19_SCI_ACD, @20°C",null,null,null,21.6,3,"19_SPI_ACD",0,2.2200000000000002,null,null,7.3999999999999999E-4,"19_SCI_ACD"]
[72,"Branched alkanes","3-Ethyl-2,4-dimethylpentane","1068-87-7","CCC(C(C)C)C(C)C","C9H20",128.2551,105.3,"58_ASTM, converted",88,"58_ASTM",null,null,null,null,null,null,null,null,null,null,63.2,71.2,103.9,94.5,4.4000000000000004,136.80000000000001,"02_MU_FEN",-122.4,"19_SCI_SYR",329.8,42.3,"71_WIL_ZWO",279.10000000000002,35.799999999999997,"19_SCI_ACD",null,null,1.2350000000000001,"19_SCI_ACD",44.1,"Calculated",736.5,"49_BAZ_UKH, @20°C",null,null,null,21.2,3,"19_SPI_ACD",0,2.2200000000000002,null,null,8.4999999999999995E-4,"19_SCI_ACD"]
[73,"Branched alkanes","3,3-Diethylpentane","1067-20-5","CCC(CC)(CC)CC","C9H20",128.2551,84,"58_ASTM",80,"58_ASTM",91.6,"58_ASTM",91,"58_ASTM",null,null,null,null,null,null,55.2,63.4,83.1,91.8,-8.8000000000000007,139.19999999999999,"25_MOR_CAR",-33.1,"19_SCI_SYR",339.9,43.6,"71_WIL_ZWO",269.8,34.6,"19_SCI_ACD",null,null,0.751,"19_SCI_ACD",44.1,"Calculated",748.68,"25_MOR_CAR",null,null,null,22.4,3,"19_SPI_ACD",0,2.2200000000000002,null,null,5.4000000000000001E-4,"19_SCI_ACD"]
[74,"Branched alkanes","2,3,4,5-Tetramethylhexane","52897-15-1  ","CC(C)C(C)C(C)C(C)C","C10H22",142.28167999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,80.8,83.8,107.3,98.4,8.1,155.5,"53_PET_MEL, @746 Torr",-90,"19_EPI, predicted",323.3,46,"71_WIL_ZWO",265,37.700000000000003,"19_SCI_ACD",null,null,0.503,"19_SCI_ACD",44,"Calculated",759.3,"60_TER_PAU, @20°C",null,null,null,21.4,3,"19_SPI_ACD",0,2.2000000000000002,null,null,2.5999999999999998E-4,"19_SCI_ACD"]
[75,"Cycloalkanes","Cyclopropane","75-19-4","C1CC1","C3H6",42.079740000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,81.400000000000006,84.2,106.5,90.9,15,-33,"09_ANN_DAC",-127.4,"19_SCI_SYR",472.9,19.899999999999999,"87_STE_MAL, @312 K",475.3,20,"19_SCI_ACD",null,null,713.27499999999998,"19_SCI_ACD",43.3,"Calculated",790,"19_SCI_ACD, @20°C",null,null,null,25.9,3,"19_SPI_ACD",0,2,0.38100000000000001,"92_YAL_DAN, @35°C",1.1000000000000001,"19_SCI_ACD"]
[76,"Cycloalkanes","Cyclobutane","287-23-0","C1CCC1","C4H8",56.106319999999997,null,null,null,null,null,null,null,null,null,null,null,null,null,null,76.7,81.099999999999994,102.6,87.9,14,12.7,"53_GEN_KER",-90.6,"19_SCI_SYR",449.1,25.2,"87_STE_MAL, @272 K",431.3,24.2,"19_SCI_ACD",157.32,"89_DAU_DAN",157.32,"19_SCI_ACD",43.3,"Calculated",703,"08_WIL_BRU, @40°C",null,null,null,25.9,3,"19_SPI_ACD",0,2,null,null,0.54,"19_SCI_ACD"]
[77,"Cycloalkanes","Cyclopentane","287-92-3","C1CCCC1","C5H10",70.132900000000006,101.3,"58_ASTM, converted",141,"58_ASTM",85,"58_ASTM",141,"58_ASTM",null,null,6.1,"14_YAN_RAT",118.7,102.8,71.599999999999994,77.599999999999994,97.1,84.6,12.3,49.5,"88_WIN",-93.8,"19_SCI_SYR",406.4,28.5,"71_WIL_ZWO",389.3,27.3,"19_SCI_ACD",42.37,"89_DAU_DAN",41.863,"19_SCI_ACD",43.3,"Calculated",740.45,"86_RID_BUN",0.41299999999999998,0.55810000000000004,"14_HAY",25.9,3,"19_SPI_ACD",0,2,0.156,"10_YAL_HE",0.23,"19_SCI_ACD"]
[78,"Cycloalkanes","Methylcyclopentane","96-37-7","CC1CCCC1","C6H12",84.159480000000002,91.3,"58_ASTM",107,"58_ASTM",80,"58_ASTM",99,"58_ASTM",17.329999999999998,"15_DAH_MAR",17.2,"15_DAH_MAR, converted from ID [**]",96.2,92.6,72.8,78.400000000000006,91.4,79.8,9.1,71.8,"05_BRO_CHR",-142.5,"19_SCI_SYR",375.5,31.6,"71_WIL_ZWO",345.8,29.1,"19_SCI_ACD",18.399999999999999,"84_BOU_FRI",16.664999999999999,"19_SCI_ACD",43.3,"Calculated",743.3,"07_IWA_KAS",0.505,0.67969999999999997,"19_GES",23.6,3,"19_SPI_ACD",0,2,4.2000000000000003E-2,"66_MCA",8.3999999999999995E-3,"19_SCI_ACD"]
[79,"Cycloalkanes","Cyclohexane","110-82-7  ","C1CCCCC1","C6H12",84.159480000000002,83,"58_ASTM",110,"58_ASTM",77.2,"58_ASTM",97,"58_ASTM",13.2,"15_DAH_MAR",20.2,"15_DAH_MAR, converted from ID [**]",88.5,88.4,66.099999999999994,73.5,86.8,77,9.8000000000000007,80.75,"88_WIN",6.6,"19_SCI_SYR",392.1,33,"71_WIL_ZWO",356.5,30,"19_SCI_ACD",10.3,"19_ILO, @20°C",12.492000000000001,"19_SCI_ACD",43.3,"Calculated",779,"07_LOP_KUN",null,1.25,"19_ILO, @26°C",25.9,3,"19_SPI_ACD",0,2,5.5E-2,"10_YAL_HE",8.4000000000000005E-2,"19_SCI_ACD"]
[80,"Cycloalkanes","Ethylcyclopentane","1640-89-7","CCC1CCCC1","C7H14",98.186059999999998,67.2,"58_ASTM",74,"58_ASTM",61.2,"58_ASTM",63,"58_ASTM",null,null,null,null,null,null,48.3,56,62.5,61.1,6.6,103.1,"27_CHA_BEC, average",-138.4,"19_SCI_SYR",371.7,36.5,"71_WIL_ZWO",325.89999999999998,32,"19_SCI_ACD",null,null,5.0659999999999998,"19_SCI_ACD",43.3,"Calculated",767.2,"46_BAZ_STE, @20°C",null,null,null,25.7,3,"19_SPI_ACD",0,2,null,null,2.8E-3,"19_SCI_ACD"]
[81,"Cycloalkanes","1,1-Dimethylcyclopentane","1638-26-2  ","CC1(C)CCCC1","C7H14",98.186059999999998,92.3,"58_ASTM",96,"58_ASTM",89.3,"58_ASTM",102,"58_ASTM",null,null,null,null,null,null,90.8,89.7,91,89,1.3,88,"51_PIN_PAV",-69.8,"19_SCI_SYR",344.2,33.799999999999997,"71_WIL_ZWO",319.8,31.4,"19_SCI_ACD",null,null,9.5329999999999995,"19_SCI_ACD",43.3,"Calculated",755.7,"55_LEV_MEZ, @20°C",null,null,null,24.6,3,"19_SPI_ACD",0,2,null,null,3.8E-3,"19_SCI_ACD"]
[82,"Cycloalkanes","1,2-Dimethylcyclopentane","2452-99-5","CC1CCCC1C","C7H14",98.186059999999998,null,null,null,null,null,null,null,null,null,null,null,null,null,null,74.099999999999994,79.3,85.7,79.599999999999994,3.4,96.5,"28_CHA_DEV, average",-119.1,"31_HUF_PAR",364.6,35.799999999999997,"71_WIL_ZWO, cis",329,32.299999999999997,"19_SCI_ACD",null,null,6.4260000000000002,"19_SCI_ACD",43.3,"Calculated",764,"28_CHA_DEV, @20°C",null,null,null,22,3,"19_SPI_ACD",0,2,null,null,2.7000000000000001E-3,"19_SCI_ACD"]
[83,"Cycloalkanes","1,3-Dimethylcyclopentane","2453-00-1","CC1CCC(C)C1","C7H14",98.186059999999998,80.599999999999994,"58_ASTM, trans",90,"58_ASTM, trans",72.599999999999994,"58_ASTM, trans",75,"58_ASTM, trans",null,null,null,null,null,null,74.099999999999994,79.3,81.8,73,3.8,90.7,"27_TIM",-136.69999999999999,"27_TIM",349.3,34.299999999999997,"71_WIL_ZWO",309.60000000000002,30.4,"19_SCI_ACD",null,null,6.4260000000000002,"19_SCI_ACD",43.3,"Calculated",746,"46_BAZ_STE, @20°C",null,null,null,22,3,"19_SPI_ACD",0,2,null,null,2.7000000000000001E-3,"19_SCI_ACD"]
[84,"Cycloalkanes","cis-1,3-Dimethylcyclopentane","2532-58-3","CC1CCC(C1)C","C7H14",98.186059999999998,null,null,null,null,null,null,null,null,null,null,null,null,null,null,74.099999999999994,79.3,81.8,73,3.8,90.77,"55_ROS_LI",-133.69999999999999,"19_SCI_SYR",349.3,34.299999999999997,"71_WIL_ZWO",309.60000000000002,30.4,"19_SCI_ACD",null,null,8.3460000000000001,"19_SCI_ACD",43.3,"Calculated",740.2,"55_ROS_LI",null,null,null,22,3,"19_SPI_ACD",0,2,null,null,2.7E-2,"19_SCI_ACD"]
[85,"Cycloalkanes","Methylcyclohexane","108-87-2  ","CC1CCCCC1","C7H14",98.186059999999998,74.8,"58_ASTM",104,"58_ASTM",71.099999999999994,"58_ASTM",84,"58_ASTM",9.82,"15_DAH_MAR",24.4,"15_DAH_MAR, converted from ID [**]",77.400000000000006,81.599999999999994,67.400000000000006,74.5,78.2,71.3,6.9,101,"88_WIN",-126.6,"19_SCI_SYR",null,null,null,318.8,31.3,"19_SCI_ACD",5.73,"19_ILO",5.48,"19_SCI_ACD",43.3,"Calculated",765.1,"10_GON_GON",0.68100000000000005,0.89019999999999999,"19_MEN_WAN",23.9,3,"19_SPI_ACD",0,2,1.4E-2,"92_YAL_DAN",2.7000000000000001E-3,"19_SCI_ACD"]
[86,"Cycloalkanes","Cycloheptane","291-64-5  ","C1CCCCCC1","C7H14",98.186059999999998,38.9,"58_ASTM",42,"58_ASTM",40.799999999999997,"58_ASTM",40,"58_ASTM",null,null,null,null,null,null,60.2,68.8,73.400000000000006,64.400000000000006,7.3,120,"88_WIN",-8,"19_SCI_SYR",393.1,38.6,"87_STE_MAL",348.3,34.200000000000003,"19_SCI_ACD",2.88,"89_DAU_DAN",2.653,"19_SCI_ACD",43.3,"Calculated",809.8,"38_VOG, @20°C",null,null,null,25.9,3,"19_SPI_ACD",0,2,0.03,"10_YAL_HE",2.8E-3,"19_SCI_ACD"]
[87,"Cycloalkanes","1,1,3-Trimethylcyclopentane","4516-69-2","CC1CCC(C)(C)C1","C8H16",112.21263999999999,87.7,"58_ASTM",94,"58_ASTM",83.5,"58_ASTM",94,"58_ASTM",null,null,null,null,null,null,91.7,90.2,89.2,83.6,4,105.1,"54_BAZ_KOP",-142.4,"19_SCI_SYR",315.5,35.4,"87_STE_MAL, @316 K",294.10000000000002,33,"19_SCI_ACD",null,null,4.6929999999999996,"19_SCI_ACD",43.3,"Calculated",748.4,"54_BAZ_KOP, @20°C",null,null,null,23.1,3,"19_SPI_ACD",0,2,null,null,1.1000000000000001E-3,"19_SCI_ACD"]
[88,"Cycloalkanes","1,2,4-Trimethylcyclopentane","2815-58-9  ","CC1CC(C)C(C)C1","C8H16",112.21263999999999,89.2,"58_ASTM, cis-cis-trans",null,null,79.5,"58_ASTM, cis-cis-trans",86,"58_ASTM, cis-trans-cis",null,null,null,null,null,null,75.3,80.099999999999994,87.9,79.8,5.7,113.75,"51_NAZ_ELI, average, @753 Torr",-68.790000000000006,"19_EPI, predicted",339.5,38.1,"71_WIL_ZWO, cis-cis",303,34,"19_SCI_ACD",null,null,2.9060000000000001,"19_SCI_ACD",43.3,"Calculated",760.9,"51_NAZ_ELI, @20°C",null,null,null,21,3,"19_SPI_ACD",0,2,null,null,7.6E-3,"19_SCI_ACD"]
[89,"Cycloalkanes","Propylcyclopentane","2040-96-2","CCCC1CCCC1","C8H16",112.21263999999999,31.2,"58_ASTM",26,"58_ASTM",28.1,"58_ASTM",27,"58_ASTM",null,null,null,null,null,null,29.1,32,31.2,29.3,2.6,131.4,"27_CHA_BEC, average",-117.3,"19_SCI_SYR",366.3,41.1,"71_WIL_ZWO",309.2,34.700000000000003,"19_SCI_ACD",null,null,1.587,"19_SCI_ACD",43.3,"Calculated",775.25,"46_FOR_GLA, @20°C",null,null,null,26.5,3,"19_SPI_ACD",0,2,null,null,8.5000000000000006E-3,"19_SCI_ACD"]
[90,"Cycloalkanes","Isopropylcyclopentane","3875-51-2","CC(C)C1CCCC1","C8H16",112.21263999999999,81.099999999999994,"58_ASTM",83,"58_ASTM",76.2,"58_ASTM",81,"58_ASTM",null,null,null,null,null,null,68.400000000000006,75.2,76.3,74.5,4.0999999999999996,126,"75_SHA_FIN",-111.4,"19_SCI_SYR",337.8,37.9,"71_WIL_ZWO",299.39999999999998,33.6,"19_SCI_ACD",null,null,1.9870000000000001,"19_SCI_ACD",43.3,"Calculated",776.56,"46_FOR_GLA, @20°C",null,null,null,25.6,3,"19_SPI_ACD",0,2,null,null,1.1999999999999999E-3,"19_SCI_ACD"]
[91,"Cycloalkanes","1-Ethyl-3-methylcyclopentane","3726-47-4  ","CCC1CCC(C)C1","C8H16",112.21263999999999,57.6,"58_ASTM",null,null,59.8,"58_ASTM",null,null,null,null,null,null,null,null,49.8,57.6,58.5,61.1,0.8,124.1,"19_SCI_ACD, ±7 °C",-64.69,"19_EPI, predicted",null,null,null,309.2,34.700000000000003,"19_SCI_ACD",null,null,2.08,"19_SCI_ACD",43.3,"Calculated",767,"19_SCI_ACD, @20°C",null,null,null,24,3,"19_SPI_ACD",0,2,null,null,8.0999999999999996E-3,"19_SCI_ACD"]
[92,"Cycloalkanes","1,1-Dimethylcyclohexane","590-66-9  ","CC1(C)CCCCC1","C8H16",112.21263999999999,87.3,"58_ASTM",95,"58_ASTM",85.9,"58_ASTM",94,"58_ASTM",null,null,null,null,null,null,86.6,87.3,87.6,86.1,-1,119,"87_MAR_ALV",-33.299999999999997,"19_SCI_SYR",336.9,37.799999999999997,"71_WIL_ZWO",289.60000000000002,32.5,"19_SCI_ACD",null,null,2.4260000000000002,"19_SCI_ACD",43.3,"Calculated",781,"49_BAZ_UKH, @20°C",null,null,null,24.8,3,"19_SPI_ACD",0,2,null,null,1.1000000000000001E-3,"19_SCI_ACD"]
[93,"Cycloalkanes","1,2-Dimethylcyclohexane","583-57-3","CC1CCCCC1C","C8H16",112.21263999999999,80.900000000000006,"58_ASTM, trans",85,"58_ASTM, trans",78.599999999999994,"58_ASTM, cis",82,"58_ASTM, cis",null,null,24,"16_JAM_NAS",78.5,82.3,68.7,75.400000000000006,77.599999999999994,78.5,0.8,125.25,"46_BAZ_STE, average",-65.83,"19_EPI, predicted",353.8,39.700000000000003,"71_WIL_ZWO, cis",311,34.9,"19_SCI_ACD",null,null,1.9330000000000001,"19_SCI_ACD",43.3,"Calculated",783.4,"46_BAZ_STE, @20°C",null,null,null,22.5,3,"19_SPI_ACD",0,2,null,null,7.3000000000000001E-3,"19_SCI_ACD"]
[94,"Cycloalkanes","1,3-Dimethylcyclohexane","591-21-9  ","CC1CCCC(C)C1","C8H16",112.21263999999999,71.7,"58_ASTM, cis",67,"58_ASTM, trans",71,"58_ASTM, cis",64,"58_ASTM, trans",null,null,30.5,"16_JAM_NAS",61.2,69.5,68.7,75.400000000000006,70.099999999999994,71.2,1.8,120.6,"46_BAZ_STE, average",-65.83,"19_EPI, predicted",340.4,38.200000000000003,"71_WIL_ZWO, cis",311,34.9,"19_SCI_ACD",null,null,1.9330000000000001,"19_SCI_ACD",43.3,"Calculated",773.4,"46_BAZ_STE, @20°C",null,null,null,22.5,3,"19_SPI_ACD",0,2,null,null,7.7000000000000002E-3,"19_SCI_ACD"]
[95,"Cycloalkanes","1,4-Dimethylcyclohexane","589-90-2  ","CC1CCC(C)CC1","C8H16",112.21263999999999,67.2,"58_ASTM, cis",68,"58_ASTM",68.2,"58_ASTM, cis",66,"58_ASTM, cis",null,null,null,null,null,null,68.7,75.400000000000006,69,69,3.1,120,"20_AUW, average",-87,"19_SCI_SYR",347.6,39,"71_WIL_ZWO, cis",311,34.9,"19_SCI_ACD",null,null,1.9330000000000001,"19_SCI_ACD",43.3,"Calculated",773,"22_SKI_SCH, @20°C",null,null,null,22.5,3,"19_SPI_ACD",0,2,null,null,7.7000000000000002E-3,"19_SCI_ACD"]
[96,"Cycloalkanes","Ethylcyclohexane","1678-91-7","CCC1CCCCC1","C8H16",112.21263999999999,45.6,"58_ASTM",43,"58_ASTM",40.799999999999997,"58_ASTM",40,"58_ASTM",5.95,"15_DAH_MAR",35.799999999999997,"15_DAH_MAR, converted from ID [**]",49.3,57,41.6,48.1,47.3,41.7,4.5,131.80000000000001,"27_TIM",-111.3,"19_SCI_SYR",null,null,null,303,34,"19_SCI_ACD",null,null,1.653,"19_SCI_ACD",43.3,"Calculated",787.92,"46_FOR_GLA, @20°C",null,null,null,25.7,3,"19_SPI_ACD",0,2,null,null,8.2000000000000007E-3,"19_SCI_ACD"]
[97,"Cycloalkanes","Methylcycloheptane","4126-78-7  ","CC1CCCCCC1","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,61.6,69.900000000000006,64.400000000000006,61.3,4.9000000000000004,132.5,"46_BAZ_STE, @750 Torr, average",-62.92,"19_EPI, predicted",null,null,null,319,35.799999999999997,"19_SCI_ACD",null,null,1.256,"19_SCI_ACD",43.3,"Calculated",800.1,"43_TUR_RAP, @20°C",null,null,null,24.1,3,"19_SPI_ACD",0,2,null,null,7.9000000000000008E-3,"19_SCI_ACD"]
[98,"Cycloalkanes","Cyclooctane","292-64-8","C1CCCCCCC1","C8H16",112.21263999999999,69.900000000000006,"58_ASTM",80,"58_ASTM",58.5,"58_ASTM",70,"58_ASTM",11.28,"15_DAH_MAR",22.3,"15_DAH_MAR, converted from ID [**]",83.1,85.2,54,62.1,60.5,52.6,5.2,143,"48_REP_SCH",14.8,"19_SCI_SYR",385.9,43.3,"87_STE_MAL, @304 K",332.4,37.299999999999997,"19_SCI_ACD",null,null,0.60799999999999998,"19_SCI_ACD",43.3,"Calculated",831.5,"10_GON_GON",null,null,null,25.9,3,"19_SPI_ACD",0,2,null,null,8.0999999999999996E-3,"19_SCI_ACD"]
[99,"Cycloalkanes","1,1,2,4-Tetramethylcyclopentane","90674-66-1","CC1CC(C)C(C)(C)C1","C9H18",126.23922,96.2,"58_ASTM",null,null,88,"58_ASTM",null,null,null,null,null,null,null,null,92.6,90.7,96.4,87.6,9.6999999999999993,129,"59_GAU_GER, @768 Torr",-47.99,"19_EPI, predicted",null,null,null,278.8,35.200000000000003,"19_SCI_ACD",null,null,1.627,"19_SCI_ACD",43.3,"Calculated",764.8,"60_SLO_INA, @20°C",null,null,null,22,3,"19_SPI_ACD",0,2,null,null,2.7000000000000001E-3,"19_SCI_ACD"]
[100,"Cycloalkanes","1,1,2-Trimethylcyclohexane","7094-26-0  ","CC1CCCCC1(C)C","C9H18",126.23922,95.7,"58_ASTM",null,null,87.7,"58_ASTM",null,null,null,null,null,null,null,null,87.6,87.9,92.8,87,6.2,145.19999999999999,"48_SHO_CRA",-29,"19_SCI_SYR",null,null,null,289.89999999999998,36.6,"19_SCI_ACD",null,null,0.82499999999999996,"19_SCI_ACD",43.3,"Calculated",798.6,"48_SHO_CRA, @20°C",null,null,null,23.4,3,"19_SPI_ACD",0,2,null,null,2.7000000000000001E-3,"19_SCI_ACD"]
[101,"Cycloalkanes","1,1,3-Trimethylcyclohexane","3073-66-3","CC1CCCC(C)(C)C1","C9H18",126.23922,81.3,"58_ASTM",85,"58_ASTM",82.6,"58_ASTM",92,"58_ASTM",null,null,null,null,null,null,87.6,87.9,85,82.8,0.8,137.5,"20_AUW, average",-65.7,"19_SCI_SYR",298.60000000000002,37.700000000000003,"87_STE_MAL, @363 K",285.2,36,"19_SCI_ACD",null,null,1.111,"19_SCI_ACD",43.3,"Calculated",786.8,"20_AUW, @20°C",null,null,null,23.4,3,"19_SPI_ACD",0,2,null,null,2.7000000000000001E-3,"19_SCI_ACD"]
[102,"Cycloalkanes","1,2,3-Trimethylcyclohexane","1678-97-3  ","CC1CCCC(C)C1C","C9H18",126.23922,83.4,"58_ASTM, cis-trans-cis",null,null,81,"58_ASTM, cis-trans-cis",null,null,null,null,null,null,null,null,69.900000000000006,76.400000000000006,87.3,81,5.5,147.5,"65_MUE_SAL, average",-57.59,"19_EPI, predicted",null,null,null,289.10000000000002,36.5,"19_SCI_ACD",null,null,0.89200000000000002,"19_SCI_ACD",43.3,"Calculated",758,"19_SCI_ACD, @20°C",null,null,null,21.5,3,"19_SPI_ACD",0,2,null,null,1.9E-3,"19_SCI_ACD"]
[103,"Cycloalkanes","1,2,4-Trimethylcyclohexane","2234-75-5","CC1CCC(C)C(C)C1","C9H18",126.23922,73,"58_ASTM, cis-trans-trans",72,"58_ASTM",74.599999999999994,"58_ASTM, cis-trans-trans",77,"58_ASTM, cis-trans-trans",9.7799999999999994,"15_DAH_MAR",24.5,"15_DAH_MAR, converted from ID [**]",77.3,81.5,69.900000000000006,76.400000000000006,75,74.8,0.9,140,"55_TOP_GAL",-57.59,"19_EPI, predicted",null,null,null,289.10000000000002,36.5,"19_SCI_ACD",null,null,0.89200000000000002,"19_SCI_ACD",43.3,"Calculated",778,"20_AUW, @20°C",null,null,null,21.5,3,"19_SPI_ACD",0,2,null,null,1.9E-3,"19_SCI_ACD"]
[104,"Cycloalkanes","1,3,5-Trimethylcyclohexane","1839-63-0  ","CC1CC(C)CC(C)C1","C9H18",126.23922,68.5,"58_ASTM, trans",null,null,70.099999999999994,"58_ASTM, trans",null,null,7.14,"15_DAH_MAR",30.5,"15_DAH_MAR, converted from ID [**]",61.2,69.599999999999994,69.900000000000006,76.400000000000006,70.8,71,0.4,139.5,"55_TOP_GAL, average",-57.59,"19_EPI, predicted",303.39999999999998,38.299999999999997,"87_STE_MAL, cis, @333 K",286,36.1,"19_SCI_ACD",null,null,1.0640000000000001,"19_SCI_ACD",43.3,"Calculated",772,"20_AUW, @20°C",null,null,null,21.5,3,"19_SPI_ACD",0,2,null,null,1.9E-3,"19_SCI_ACD"]
[105,"Cycloalkanes","1,1-Dimethylcycloheptane","13151-49-0  ","CC1(C)CCCCCC1","C9H18",126.23922,null,null,null,null,null,null,null,null,null,null,null,null,null,null,82,84.5,83.4,83,-3.1,147.5,"19_SCI_ACD, ±7 °C",-42.22,"19_EPI, predicted",null,null,null,292.3,36.9,"19_SCI_ACD",null,null,0.745,"19_SCI_ACD",43.3,"Calculated",776,"19_SCI_ACD, @20°C",null,null,null,24.9,3,"19_SPI_ACD",0,2,null,null,2.8E-3,"19_SCI_ACD"]
[106,"Cycloalkanes","Ethylcycloheptane","13151-55-8  ","CCC1CCCCCC1","C9H18",126.23922,28,"58_ASTM",null,null,30,"58_ASTM",null,null,null,null,null,null,null,null,34.5,39.200000000000003,35.9,31.1,2.6,163,"46_BAZ_STE, @750 Torr, average",-50.67,"19_EPI, predicted",null,null,null,301,38,"19_SCI_ACD",null,null,0.42,"19_SCI_ACD",43.3,"Calculated",814.8,"46_BAZ_STE, @20°C",null,null,null,25.8,3,"19_SPI_ACD",0,2,null,null,2E-3,"19_SCI_ACD"]
[107,"Linear alkenes","Ethene","74-85-1  ","C=C","C2H4",28.053159999999998,97.3,"58_ASTM",null,null,75.599999999999994,"58_ASTM",null,null,null,null,null,null,null,null,98.6,93.8,97.7,75.599999999999994,21.2,-103.7,"37_EGA_KEM",-169,"19_SCI_SYR",488.4,13.7,"87_STE_MAL, @258 K",559.70000000000005,15.7,"19_SCI_ACD",8100,"19_ILO, @15°C",5772.8590000000004,"19_SCI_ACD",43.3,"Calculated",482,"19_SCI_ACD, @20°C",0.01,2.07E-2,"81_ENV, @20°C",9.6999999999999993,3,"19_SPI_ACD",0,2,0.13100000000000001,"19_HMDB",0.81,"19_SCI_ACD"]
[108,"Linear alkenes","Propene","115-07-1","CC=C","C3H6",42.079740000000001,101.3,"58_ASTM, converted",null,null,84.9,"58_ASTM",null,null,null,null,null,null,null,null,98.2,93.6,101.1,84.4,16.5,-47,"10_ARA_FON",-185.2,"19_SCI_SYR",439.6,18.5,"87_STE_MAL, @285 K",437.3,18.399999999999999,"19_SCI_ACD",1158,"19_ILO",1130.5740000000001,"19_SCI_ACD",43.3,"Calculated",575,"19_SCI_ACD, @20°C",8.3400000000000002E-3,1.4500000000000001E-2,"79_WEA",13.6,3,"19_SPI_ACD",0,2,0.2,"66_MCA",0.5,"19_SCI_ACD"]
[109,"Linear alkenes","1-Butene","106-98-9  ","CCC=C","C4H8",56.106319999999997,97.5,"58_ASTM",144,"58_ASTM",79.900000000000006,"58_ASTM",126,"58_ASTM",null,null,null,null,null,null,81.900000000000006,84.5,97.4,80,16.7,-6.3,"87_NAG_YON",-185.3,"19_SCI_SYR",358.2,20.100000000000001,"71_WIL_ZWO",393.9,22.1,"19_SCI_ACD",464,"19_ILO, @21°C",294.642,"19_SCI_ACD",43.3,"Calculated",577,"19_SCI_NLM",null,null,null,16.399999999999999,3,"19_SPI_ACD",0,2,0.221,"66_MCA",0.26,"19_SCI_ACD"]
[110,"Linear alkenes","2-Butene","107-01-7  ","CC=CC","C4H8",56.106319999999997,100,"58_ASTM, cis",154,"58_ASTM",83.5,"58_ASTM, cis",130,"58_ASTM, cis",null,null,null,null,null,null,97.7,93.4,98.6,82.9,15.8,3.7,"05_SEM_DUB",-139.30000000000001,"19_SCI_SYR",393.9,22.1,"71_WIL_ZWO, cis",415.3,23.3,"19_SCI_ACD",212,"19_ILO, @20°C",213.316,"19_SCI_ACD",43.3,"Calculated",636,"19_SCI_ACD, @20°C",null,null,null,16.8,3,"19_SPI_ACD",0,2,null,null,0.26,"19_SCI_ACD"]
[111,"Linear alkenes","1-Pentene","109-67-1","CCCC=C","C5H10",70.132900000000006,90.9,"58_ASTM",118,"58_ASTM",77.099999999999994,"58_ASTM",109,"58_ASTM",null,null,null,null,null,null,67.900000000000006,74.8,90.7,77.5,14.8,30,"90_SHA_TOL",-165.2,"19_SCI_SYR",363.6,25.5,"71_WIL_ZWO",359.3,25.2,"19_SCI_ACD",86.66,"84_PER_GRE",84.926000000000002,"19_SCI_ACD",43.3,"Calculated",645.79999999999995,"46_WIB_GEL",null,0.20200000000000001,"98_KIR_OTH, @20°C",18.5,3,"19_SPI_ACD",0,2,0.14799999999999999,"92_YAL_DAN",0.11,"19_SCI_ACD"]
[112,"Linear alkenes","2-Pentene","109-68-2  ","CCC=CC","C5H10",70.132900000000006,null,null,154,"58_ASTM, cis",null,null,138,"58_ASTM, cis",null,null,null,null,null,null,81,83.9,96.5,81.599999999999994,14.6,36.4,"14_RIS, @750 Torr",-140,"19_OXF_SAF",382.1,26.8,"71_WIL_ZWO, cis",386.4,27.1,"19_SCI_ACD",67.459999999999994,"89_DAU_DAN",64.661000000000001,"19_SCI_ACD",43.3,"Calculated",650.6,"41_PEL_WIB, @20°C",null,null,null,18.899999999999999,3,"19_SPI_ACD",0,2,0.20300000000000001,"92_YAW",0.11,"19_SCI_ACD"]
[113,"Linear alkenes","1-Hexene","592-41-6  ","CCCCC=C","C6H12",84.159480000000002,76.400000000000006,"58_ASTM",96,"58_ASTM",63.4,"58_ASTM",94,"58_ASTM",9.0399999999999991,"15_DAH_MAR",25.8,"15_DAH_MAR, converted from ID [**]",73.7,79,54.9,63.1,76.900000000000006,63.9,10.199999999999999,63.5,"52_ROB_HEY",-139.69999999999999,"19_SCI_SYR",363.6,30.6,"71_WIL_ZWO",347,29.2,"19_SCI_ACD",24.5,"89_DAU_DAN",25.065000000000001,"19_SCI_ACD",43.3,"Calculated",668.9,"46_WIB_GEL",null,0.39,"98_KIR_OTH, unknown",20.100000000000001,3,"19_SPI_ACD",0,2,0.05,"92_YAL_DAN",4.1000000000000002E-2,"19_SCI_ACD"]
[114,"Linear alkenes","2-Hexene","592-43-8","CCCC=CC","C6H12",84.159480000000002,92.7,"58_ASTM, trans",134,"58_ASTM, trans",80.8,"58_ASTM, trans",129,"58_ASTM, trans",null,null,null,null,null,null,66.599999999999994,73.900000000000006,91.9,80.8,11.2,68.099999999999994,"27_TIM",-98,"19_SCI_SYR",374.3,31.5,"71_WIL_ZWO, cis",354.1,29.8,"19_SCI_ACD",null,null,19.597999999999999,"19_SCI_ACD",43.3,"Calculated",681.3,"32_SCH_BOO, @20°C",null,null,null,20.6,3,"19_SPI_ACD",0,2,null,null,4.2000000000000003E-2,"19_SCI_ACD"]
[115,"Linear alkenes","3-Hexene","592-47-2  ","CCC=CCC","C6H12",84.159480000000002,94,"58_ASTM, trans",136,"58_ASTM, trans",80.099999999999994,"58_ASTM, trans",120,"58_ASTM, trans",null,null,null,null,null,null,66.599999999999994,73.900000000000006,94.5,80,13.6,67.3,"38_RIS, average",-90,"19_SCI_SYR",371.9,31.3,"71_WIL_ZWO, cis",350.5,29.5,"19_SCI_ACD",null,null,22.532,"19_SCI_ACD",43.3,"Calculated",678.8,"62_BEL, @20°C",null,null,null,20.6,3,"19_SPI_ACD",0,2,null,null,4.2000000000000003E-2,"19_SCI_ACD"]
[116,"Linear alkenes","1-Heptene","592-76-7  ","CCCCCC=C","C7H14",98.186059999999998,54.5,"58_ASTM",64,"58_ASTM",50.7,"58_ASTM",60,"58_ASTM",6.69,"15_DAH_MAR",32.4,"15_DAH_MAR, converted from ID [**]",57.2,65.400000000000006,42.4,49.1,55.6,50.5,2.2000000000000002,93,"84_MAJ_RAN",-119.7,"19_SCI_SYR",363.6,35.700000000000003,"71_WIL_ZWO",324.89999999999998,31.9,"19_SCI_ACD",7.91,"89_DAU_DAN",7.6130000000000004,"19_SCI_ACD",43.3,"Calculated",692.9,"46_WIB_GEL",null,0.5,"98_KIR_OTH, unknown",21.5,3,"19_SPI_ACD",0,2,1.8200000000000001E-2,"92_YAL_DAN",1.4E-2,"19_SCI_ACD"]
[117,"Linear alkenes","2-Heptene","592-77-8  ","CCCCC=CC","C7H14",98.186059999999998,73.400000000000006,"58_ASTM, trans",94,"58_ASTM, trans",68.8,"58_ASTM, trans",86,"58_ASTM, trans",null,null,null,null,null,null,53.3,61.4,77.400000000000006,69.8,5.3,98.5,"53_GRE_KEL, @766 Torr",-81.39,"19_EPI, predicted",393.1,38.6,"71_WIL_ZWO, cis",330,32.4,"19_SCI_ACD",null,null,6.1059999999999999,"19_SCI_ACD",43.3,"Calculated",713,"19_SCI_ACD, @20°C",null,null,null,21.9,3,"19_SPI_ACD",0,2,null,null,1.4E-2,"19_SCI_ACD"]
[118,"Linear alkenes","3-Heptene","592-78-9  ","CCCC=CCC","C7H14",98.186059999999998,89.8,"58_ASTM, trans",124,"58_ASTM",79.3,"58_ASTM, trans",120,"58_ASTM, trans",null,null,null,null,null,null,53.3,61.4,85.7,79.099999999999994,7.1,96.5,"42_BOE_HAN, average",-81.39,"19_EPI, predicted",362.6,35.6,"71_WIL_ZWO, cis",325.89999999999998,32,"19_SCI_ACD",null,null,7.226,"19_SCI_ACD",43.3,"Calculated",701.6,"25_MAT_GIB, @20°C",null,null,null,21.9,3,"19_SPI_ACD",0,2,null,null,1.4E-2,"19_SCI_ACD"]
[119,"Linear alkenes","1-Octene","111-66-0","CCCCCCC=C","C8H16",112.21263999999999,28.7,"58_ASTM",null,null,34.700000000000003,"58_ASTM",null,null,5.25,"15_DAH_MAR",40,"15_DAH_MAR, converted from ID [**]",39.700000000000003,45.8,30.2,33.6,32.299999999999997,35.799999999999997,-4.3,121.26,"54_POM_FOO",-101.7,"19_SCI_SYR",338.6,38,"71_WIL_ZWO",303.89999999999998,34.1,"19_SCI_ACD",2.3199999999999998,"94_YAW",2.3860000000000001,"19_SCI_ACD",43.3,"Calculated",711,"46_WIB_GEL",null,0.65600000000000003,"98_KIR_OTH, @20°C",22.6,3,"19_SPI_ACD",0,2,4.1000000000000003E-3,"92_YAL_DAN",3.7000000000000002E-3,"19_SCI_ACD"]
[120,"Linear alkenes","2-Octene","111-67-1  ","CCCCCC=CC","C8H16",112.21263999999999,56.3,"58_ASTM",74,"58_ASTM",56.5,"58_ASTM",68,"58_ASTM",null,null,null,null,null,null,40.4,46.7,57.3,57.5,-0.2,124.4,"33_WHI_HER, average",-80,"19_SCI_SYR",358.2,40.200000000000003,"71_WIL_ZWO, cis",310.10000000000002,34.799999999999997,"19_SCI_ACD",null,null,1.9730000000000001,"19_SCI_ACD",43.3,"Calculated",725,"27_BOU, @20°C",null,null,null,23,3,"19_SPI_ACD",0,2,null,null,3.7000000000000002E-3,"19_SCI_ACD"]
[121,"Linear alkenes","3-Octene","592-98-3","CCCCC=CCC","C8H16",112.21263999999999,72.5,"58_ASTM, trans",95,"58_ASTM",68.099999999999994,"58_ASTM, trans",85,"58_ASTM, trans",5.92,"15_DAH_MAR",36,"15_DAH_MAR, converted from ID [**]",48.9,56.6,40.4,46.7,71.400000000000006,69.2,1.1000000000000001,120.9,"19_SCI_ACD, ±7 °C",-68.91,"19_SCI_SYR",353.8,39.700000000000003,"71_WIL_ZWO, cis",306.60000000000002,34.4,"19_SCI_ACD",null,null,2.3860000000000001,"19_SCI_ACD",43.3,"Calculated",724.8,"35_MAM, @20°C",null,null,null,23,3,"19_SPI_ACD",0,2,null,null,3.7000000000000002E-3,"19_SCI_ACD"]
[122,"Linear alkenes","4-Octene","592-99-4  ","CCCC=CCCC","C8H16",112.21263999999999,73.3,"58_ASTM, trans",99,"58_ASTM",74.3,"58_ASTM, trans",101,"58_ASTM, trans",null,null,null,null,null,null,40.4,46.7,79.2,74.7,3.1,127,"39_CAM_OCO, @746 Torr",-90,"19_SCI_SYR",353.8,39.700000000000003,"71_WIL_ZWO, cis",306.60000000000002,34.4,"19_SCI_ACD",null,null,2.3860000000000001,"19_SCI_ACD",43.3,"Calculated",718.4,"39_CAM_OCO, @20°C",null,null,null,23,3,"19_SPI_ACD",0,2,null,null,3.7000000000000002E-3,"19_SCI_ACD"]
[123,"Linear alkenes","1-Nonene","124-11-8","CCCCCCCC=C","C9H18",126.23922,null,null,35,"58_ASTM",null,null,22,"58_ASTM",4.01,"15_DAH_MAR",51,"15_DAH_MAR, converted from ID [**]",14.7,10.9,18.2,16.3,9.5,21.4,-8.6,147,"81_VOL",-81.3,"19_SCI_SYR",360.4,45.5,"71_WIL_ZWO",291.5,36.799999999999997,"19_SCI_ACD",0.72,"89_DAU_DAN",0.76900000000000002,"19_SCI_ACD",43.3,"Calculated",725.3,"46_WIB_GEL",null,0.85099999999999998,"98_KIR_OTH, @20°C",23.5,3,"19_SPI_ACD",0,2,1.1199999999999999E-3,"19_HMDB",9.3000000000000005E-4,"19_SCI_ACD"]
[124,"Linear alkenes","3-Nonene","20063-77-8","CCCCCC=CCC","C9H18",126.23922,null,null,null,null,null,null,null,null,null,null,null,null,null,null,27.9,30.3,51.3,58.8,-4,147.4,"39_CAM_OCO, @750 Torr",-56.7,"19_EPI, predicted",319.2,40.299999999999997,"87_STE_MAL, cis, @391 K",290.7,36.700000000000003,"19_SCI_ACD",null,null,0.80800000000000005,"19_SCI_ACD",43.3,"Calculated",739,"19_SCI_ACD, @20°C",null,null,null,23.9,3,"19_SPI_ACD",0,2,null,null,9.3000000000000005E-4,"19_SCI_ACD"]
[125,"Linear alkenes","4-Nonene","2198-23-4","CCCCC=CCCC","C9H18",126.23922,null,null,null,null,null,null,null,null,null,null,null,null,null,null,27.9,30.3,64.5,66.7,-2.5,148,"42_BOE_HAN",-56.7,"19_EPI, predicted",317.7,40.1,"87_STE_MAL, cis, @391 K",290.7,36.700000000000003,"19_SCI_ACD",null,null,0.80800000000000005,"19_SCI_ACD",43.3,"Calculated",733.8,"42_BOE_HAN, @22.2°C",null,null,null,23.9,3,"19_SPI_ACD",0,2,null,null,9.3000000000000005E-4,"19_SCI_ACD"]
[126,"Branched alkenes","2-Methylpropene","115-11-7  ","CC(C)=C","C4H8",56.106319999999997,null,null,170,"58_ASTM",null,null,139,"58_ASTM",null,null,null,null,null,null,98.6,93.8,102.1,84.3,17.3,-7,"10_ARA_FON",-140.4,"19_SCI_SYR",367.2,20.6,"71_WIL_ZWO",418.8,23.5,"19_SCI_ACD",257,"19_ILO, @20°C",285.31,"19_SCI_ACD",43.3,"Calculated",589,"19_SCI_NLM",null,null,null,15.1,3,"19_SPI_ACD",0,2,0.26300000000000001,"10_YAL_HE",0.33,"19_SCI_ACD"]
[127,"Branched alkenes","2-Methyl-2-butene","513-35-9  ","CC=C(C)C","C5H10",70.132900000000006,97.3,"58_ASTM",176,"58_ASTM",84.7,"58_ASTM",140,"58_ASTM",null,null,null,null,null,null,98,93.5,97.5,84.5,15.2,38.42,"27_NOR_REU",-133.69999999999999,"19_SCI_SYR",386.4,27.1,"71_WIL_ZWO",375,26.3,"19_SCI_ACD",62.39,"89_DAU_DAN",68.128,"19_SCI_ACD",43.3,"Calculated",656.94,"27_NOR_REU",null,null,null,17.8,3,"19_SPI_ACD",0,2,null,null,0.14000000000000001,"19_SCI_ACD"]
[128,"Branched alkenes","2-Methyl-1-butene","563-46-2  ","CCC(C)=C","C5H10",70.132900000000006,102.5,"58_ASTM, converted",146,"58_ASTM",81.900000000000006,"58_ASTM",132,"58_ASTM",null,null,null,null,null,null,82.3,84.7,100.3,81.400000000000006,17.399999999999999,31.12,"46_SLA",-137.5,"19_SCI_SYR",340.8,23.9,"71_WIL_ZWO",363.6,25.5,"19_SCI_ACD",81.33,"89_DAU_DAN",83.593000000000004,"19_SCI_ACD",43.3,"Calculated",650.4,"36_SHE_WAL, @20°C",null,null,null,17.399999999999999,3,"19_SPI_ACD",0,2,null,null,0.14000000000000001,"19_SCI_ACD"]
[129,"Branched alkenes","3-Methyl-1-butene","563-45-1  ","CC(C)C=C","C5H10",70.132900000000006,null,null,129,"58_ASTM",null,null,125,"58_ASTM",null,null,null,null,null,null,95.9,92.4,98,84.5,15.7,20.100000000000001,"27_NOR_REU",-168.5,"19_SCI_SYR",340.8,23.9,"71_WIL_ZWO",365,25.6,"19_SCI_ACD",120.39,"94_YAW",120.657,"19_SCI_ACD",43.3,"Calculated",621.29999999999995,"19_SCI_NLM",null,null,null,17.399999999999999,3,"19_SPI_ACD",0,2,0.13,"92_YAL_DAN",0.16,"19_SCI_ACD"]
[130,"Branched alkenes","2-Methyl-1-pentene","763-29-1","CCCC(C)=C","C6H12",84.159480000000002,94.2,"58_ASTM",null,null,81.5,"58_ASTM",null,null,null,null,null,null,null,null,68.2,75.099999999999994,97.1,81.400000000000006,15.4,62.08,"53_SCH_WIB",-135.69999999999999,"19_SCI_SYR",362.4,30.5,"71_WIL_ZWO",347,29.2,"19_SCI_ACD",null,null,25.864999999999998,"19_SCI_ACD",43.3,"Calculated",679.85,"53_SCH_WIB, @20°C",null,null,null,19.100000000000001,3,"19_SPI_ACD",0,2,null,null,0.05,"19_SCI_ACD"]
[131,"Branched alkenes","3-Methyl-1-pentene","760-20-3  ","CCC(C)C=C","C6H12",84.159480000000002,96,"58_ASTM",114,"58_ASTM",81.2,"58_ASTM",114,"58_ASTM",null,null,null,null,null,null,78.400000000000006,82.2,95.6,81.2,15,54,"64_WIT_WIN",-153,"19_SCI_SYR",339.8,28.6,"71_WIL_ZWO",341,28.7,"19_SCI_ACD",null,null,32.264000000000003,"19_SCI_ACD",43.3,"Calculated",670,"32_SCH_BOO, @20°C",null,null,null,19.100000000000001,3,"19_SPI_ACD",0,2,null,null,5.8000000000000003E-2,"19_SCI_ACD"]
[132,"Branched alkenes","4-Methyl-1-pentene","691-37-2  ","CC(C)CC=C","C6H12",84.159480000000002,95.7,"58_ASTM",112,"58_ASTM",80.900000000000006,"58_ASTM",108,"58_ASTM",null,null,null,null,null,null,78.400000000000006,82.2,93.9,80.7,14.4,54,"38_RIS_2, average",-153.6,"19_SCI_SYR",341,28.7,"71_WIL_ZWO",341,28.7,"19_SCI_ACD",null,null,32.264000000000003,"19_SCI_ACD",43.3,"Calculated",671.8,"30_DYK_LEW, @20°C",null,null,null,19.100000000000001,3,"19_SPI_ACD",0,2,null,null,5.8000000000000003E-2,"19_SCI_ACD"]
[133,"Branched alkenes","2-Methyl-2-pentene","625-27-4  ","CCC=C(C)C","C6H12",84.159480000000002,97.8,"58_ASTM",159,"58_ASTM",83,"58_ASTM",148,"58_ASTM",null,null,null,null,null,null,81.3,84.1,96.5,82.7,14.5,66.900000000000006,"56_KAZ_LUK",-135,"19_SCI_SYR",375.5,31.6,"71_WIL_ZWO",351.7,29.6,"19_SCI_ACD",null,null,21.332000000000001,"19_SCI_ACD",43.3,"Calculated",690.4,"32_SCH_BOO, @20°C",null,null,null,19.5,3,"19_SPI_ACD",0,2,null,null,0.05,"19_SCI_ACD"]
[134,"Branched alkenes","3-Methyl-2-pentene","922-61-2  ","CCC(C)=CC","C6H12",84.159480000000002,97.2,"58_ASTM, trans",130,"58_ASTM",81,"58_ASTM, trans",118,"58_ASTM, trans",null,null,null,null,null,null,81.3,84.1,96.4,81.2,15.3,70.45,"52_RIS, average",-103.1,"19_EPI, predicted",371.9,31.3,"71_WIL_ZWO, cis",349.3,29.4,"19_SCI_ACD",null,null,23.465,"19_SCI_ACD",43.3,"Calculated",695.6,"34_PET, @20°C",null,null,null,19.5,3,"19_SPI_ACD",0,2,null,null,0.05,"19_SCI_ACD"]
[135,"Branched alkenes","4-Methyl-2-pentene","4461-48-7","CC=CC(C)C","C6H12",84.159480000000002,99.3,"58_ASTM",130,"58_ASTM",84.3,"58_ASTM",128,"58_ASTM",null,null,null,null,null,null,95.1,92,98.5,84.5,13.7,58,"53_LEV_SKV, average",-120,"19_SCI_SYR",350.5,29.5,"71_WIL_ZWO, cis",343.4,28.9,"19_SCI_ACD",null,null,28.664000000000001,"19_SCI_ACD",43.3,"Calculated",670.2,"32_SCH_BOO, @20°C",null,null,null,19.5,3,"19_SPI_ACD",0,2,null,null,5.8999999999999997E-2,"19_SCI_ACD"]
[136,"Branched alkenes","2-Ethyl-1-butene","760-21-4  ","CCC(=C)CC","C6H12",84.159480000000002,98.3,"58_ASTM",142,"58_ASTM",79.400000000000006,"58_ASTM",129,"58_ASTM",null,null,null,null,null,null,68.2,75.099999999999994,97.8,79.900000000000006,16.100000000000001,64.7,"06_MAK_SAK",-131.5,"19_SCI_SYR",368.3,31,"56_CAM_ROS",347,29.2,"19_SCI_ACD",null,null,25.864999999999998,"19_SCI_ACD",43.3,"Calculated",691.4,"32_SCH_BOO, @20°C",null,null,null,19.100000000000001,3,"19_SPI_ACD",0,2,null,null,0.05,"19_SCI_ACD"]
[137,"Branched alkenes","2,3-Dimethyl-1-butene","563-78-0  ","CC(C)C(C)=C","C6H12",84.159480000000002,101.3,"58_ASTM, converted",148,"58_ASTM",82.8,"58_ASTM",128,"58_ASTM",null,null,null,null,null,null,96.1,92.6,100.5,83,16,55.615000000000002,"52_KEL_GRE",-157.30000000000001,"19_SCI_SYR",347,29.2,"71_WIL_ZWO",339.8,28.6,"19_SCI_ACD",null,null,32.796999999999997,"19_SCI_ACD",43.3,"Calculated",673.22,"40_BRO_HOW",null,null,null,18.100000000000001,3,"19_SPI_ACD",0,2,null,null,7.1999999999999995E-2,"19_SCI_ACD"]
[138,"Branched alkenes","3,3-Dimethyl-1-butene","558-37-2  ","CC(C)(C)C=C","C6H12",84.159480000000002,111.7,"58_ASTM, converted",137,"58_ASTM",93.3,"58_ASTM",121,"58_ASTM",null,null,null,null,null,null,107.6,98.1,106.3,93.8,17.3,41.2,"52_ROB_HEY",-115.2,"19_SCI_SYR",316.10000000000002,26.6,"71_WIL_ZWO",325.60000000000002,27.4,"19_SCI_ACD",null,null,56.262,"19_SCI_ACD",43.3,"Calculated",647.86,"40_BRO_HOW",null,null,null,18.600000000000001,3,"19_SPI_ACD",0,2,null,null,7.1999999999999995E-2,"19_SCI_ACD"]
[139,"Branched alkenes","2,3-Dimethyl-2-butene","563-79-1","CC(C)=C(C)C","C6H12",84.159480000000002,97.4,"58_ASTM",185,"58_ASTM",80.5,"58_ASTM",144,"58_ASTM",null,null,null,null,null,null,98.2,93.7,96.6,80.599999999999994,15.3,72,"52_KEL_GRE",-74.599999999999994,"19_SCI_SYR",386.2,32.5,"71_WIL_ZWO",344.6,29,"19_SCI_ACD",null,null,18.399000000000001,"19_SCI_ACD",43.3,"Calculated",704.5,"40_BRO_HOW",null,null,null,18.5,3,"19_SPI_ACD",0,2,null,null,6.2E-2,"19_SCI_ACD"]
[140,"Branched alkenes","2-Methyl-1-hexene","6094-02-06","CCCCC(C)=C","C7H14",98.186059999999998,90.7,"58_ASTM",118,"58_ASTM",78.8,"58_ASTM",108,"58_ASTM",null,null,null,null,null,null,55.2,63.3,89.9,78.900000000000006,11.1,91.5,"53_SUT",-102.8,"19_SCI_SYR",357.5,35.1,"71_WIL_ZWO",322.89999999999998,31.7,"19_SCI_ACD",null,null,8.2929999999999993,"19_SCI_ACD",43.3,"Calculated",698.7,"53_SUT",null,null,null,20.5,3,"19_SPI_ACD",0,2,null,null,1.7000000000000001E-2,"19_SCI_ACD"]
[141,"Branched alkenes","3-Methyl-1-hexene","3404-61-3","CCCC(C)C=C","C7H14",98.186059999999998,82.2,"58_ASTM",77,"58_ASTM",71.5,"58_ASTM",82,"58_ASTM",null,null,null,null,null,null,63.4,71.400000000000006,84.5,73.099999999999994,11.7,84,"83_BEC_EAS",-94.23,"19_EPI, predicted",349.3,34.299999999999997,"71_WIL_ZWO",317.8,31.2,"19_SCI_ACD",null,null,10.372,"19_SCI_ACD",43.3,"Calculated",694.5,"33_SOD_BOO, @20°C",null,null,null,20.5,3,"19_SPI_ACD",0,2,null,null,1.9E-2,"19_SCI_ACD"]
[142,"Branched alkenes","4-Methyl-1-hexene","3769-23-1","CCC(C)CC=C","C7H14",98.186059999999998,86.4,"58_ASTM",105,"58_ASTM",74,"58_ASTM",92,"58_ASTM",null,null,null,null,null,null,63.4,71.400000000000006,84.5,73.099999999999994,11.7,86,"83_BEC_EAS",-141.5,"19_SCI_SYR",353.4,34.700000000000003,"71_WIL_ZWO",317.8,31.2,"19_SCI_ACD",null,null,10.372,"19_SCI_ACD",43.3,"Calculated",696.9,"33_SOD_BOO, @20°C",null,null,null,20.5,3,"19_SPI_ACD",0,2,null,null,1.9E-2,"19_SCI_ACD"]
[143,"Branched alkenes","5-Methyl-1-hexene","3524-73-0","CC(C)CCC=C","C7H14",98.186059999999998,75.5,"58_ASTM",96,"58_ASTM",64,"58_ASTM",73,"58_ASTM",null,null,null,null,null,null,63.4,71.400000000000006,79.3,64.900000000000006,11,85,"30_SWA_BOO",-94.23,"19_EPI, predicted",349.3,34.299999999999997,"71_WIL_ZWO",317.8,31.2,"19_SCI_ACD",null,null,10.372,"19_SCI_ACD",43.3,"Calculated",713.6,"55_CHE_CHE, @20°C",null,null,null,20.5,3,"19_SPI_ACD",0,2,null,null,1.9E-2,"19_SCI_ACD"]
[144,"Branched alkenes","2-Methyl-2-hexene","2738-19-4","CCCC=C(C)C","C7H14",98.186059999999998,90.4,"58_ASTM",129,"58_ASTM",78.900000000000006,"58_ASTM",118,"58_ASTM",null,null,null,null,null,null,66.900000000000006,74.099999999999994,92.4,79.3,11.9,95.1,"53_SUT",-130.4,"19_SCI_SYR",362.6,35.6,"71_WIL_ZWO",326.89999999999998,32.1,"19_SCI_ACD",null,null,6.8129999999999997,"19_SCI_ACD",43.3,"Calculated",704.1,"53_SUT",null,null,null,20.9,3,"19_SPI_ACD",0,2,null,null,1.7000000000000001E-2,"19_SCI_ACD"]
[145,"Branched alkenes","3-Methyl-2-hexene","17618-77-8  ","CCCC(C)=CC","C7H14",98.186059999999998,92.2,"58_ASTM, cis",139,"58_ASTM, cis",79.900000000000006,"58_ASTM, cis",129,"58_ASTM, cis",null,null,null,null,null,null,66.900000000000006,74.099999999999994,93.9,80.599999999999994,12.8,90.5,"80_VOD_BUR, average",-90.29,"19_EPI, predicted",362.6,35.6,"71_WIL_ZWO, cis",329,32.299999999999997,"19_SCI_ACD",null,null,6.4130000000000003,"19_SCI_ACD",43.3,"Calculated",730.1,"12_BJE",null,null,null,20.9,3,"19_SPI_ACD",0,2,null,null,1.7000000000000001E-2,"19_SCI_ACD"]
[146,"Branched alkenes","4-Methyl-2-hexene","3404-55-5  ","CCC(C)C=CC","C7H14",98.186059999999998,96.8,"58_ASTM, trans",125,"58_ASTM, trans",83,"58_ASTM, trans",119,"58_ASTM, trans",null,null,null,null,null,null,77.2,81.400000000000006,96.2,82.9,13,87.35,"33_SOD_BOO, average",-93.14,"19_EPI, predicted",353.4,34.700000000000003,"71_WIL_ZWO, cis",320.8,31.5,"19_SCI_ACD",null,null,9.1989999999999998,"19_SCI_ACD",43.3,"Calculated",700.7,"33_SOD_BOO, @20°C",null,null,null,20.9,3,"19_SPI_ACD",0,2,null,null,1.9E-2,"19_SCI_ACD"]
[147,"Branched alkenes","5-Methyl-2-hexene","3404-62-4  ","CC=CCC(C)C","C7H14",98.186059999999998,94.3,"58_ASTM, trans",124,"58_ASTM, trans",81.2,"58_ASTM, trans",null,null,null,null,null,null,null,null,77.2,81.400000000000006,95,81.099999999999994,12.6,91.35,"33_SOD_BOO, average",-93.14,"19_EPI, predicted",353.4,34.700000000000003,"71_WIL_ZWO, cis",320.8,31.5,"19_SCI_ACD",null,null,9.1989999999999998,"19_SCI_ACD",43.3,"Calculated",702,"33_SOD_BOO, @20°C",null,null,null,20.9,3,"19_SPI_ACD",0,2,null,null,1.9E-2,"19_SCI_ACD"]
[148,"Branched alkenes","2-Methyl-3-hexene","42154-69-8  ","CCC=CC(C)C","C7H14",98.186059999999998,97.9,"58_ASTM, trans",140,"58_ASTM, trans",82,"58_ASTM, trans",130,"58_ASTM, trans",null,null,null,null,null,null,77.2,81.400000000000006,98.7,81.599999999999994,14.8,86.65,"33_SOD_BOO, average",-93.14,"19_EPI, predicted",349.3,34.299999999999997,"71_WIL_ZWO, cis",320.8,31.5,"19_SCI_ACD",null,null,9.1989999999999998,"19_SCI_ACD",43.3,"Calculated",694.2,"33_SOD_BOO, @20°C",null,null,null,20.9,3,"19_SPI_ACD",0,2,null,null,1.9E-2,"19_SCI_ACD"]
[149,"Branched alkenes","3-Methyl-3-hexene","3404-65-7","CCC=C(C)CC","C7H14",98.186059999999998,96.4,"58_ASTM, trans",143,"58_ASTM, trans",81.400000000000006,"58_ASTM, trans",130,"58_ASTM, trans",null,null,null,null,null,null,66.900000000000006,74.099999999999994,93.9,80.599999999999994,12.8,90.5,"80_VOD_BUR, average",-90.29,"19_EPI, predicted",370.7,36.4,"71_WIL_ZWO, cis",324.89999999999998,31.9,"19_SCI_ACD",null,null,7.5190000000000001,"19_SCI_ACD",43.3,"Calculated",714,"19_SCI_ACD, @20°C",null,null,null,20.9,3,"19_SPI_ACD",0,2,null,null,1.7000000000000001E-2,"19_SCI_ACD"]
[150,"Branched alkenes","2-Ethyl-1-pentene"," 3404-71-5  ","CCCC(=C)CC","C7H14",98.186059999999998,null,null,null,null,null,null,null,null,null,null,null,null,null,null,55.2,63.3,91.9,78.7,11.6,94.1,"33_SOD_BOO, average",-91.34,"19_EPI, predicted",357.5,35.1,"71_WIL_ZWO",322.89999999999998,31.7,"19_SCI_ACD",null,null,8.2929999999999993,"19_SCI_ACD",43.3,"Calculated",707.9,"33_SOD_BOO, @20°C",null,null,null,20.5,3,"19_SPI_ACD",0,2,null,null,1.7000000000000001E-2,"19_SCI_ACD"]
[151,"Branched alkenes","3-Ethyl-1-pentene","4038-04-04","CCC(CC)C=C","C7H14",98.186059999999998,95.6,"58_ASTM",110,"58_ASTM",81.599999999999994,"58_ASTM",105,"58_ASTM",null,null,null,null,null,null,63.4,71.400000000000006,95.8,82,13.5,85,"30_PRE_DAU",-127.5,"19_SCI_SYR",349.3,34.299999999999997,"71_WIL_ZWO",317.8,31.2,"19_SCI_ACD",null,null,10.372,"19_SCI_ACD",43.3,"Calculated",694.8,"30_PRE_DAU, @22°C",null,null,null,20.5,3,"19_SPI_ACD",0,2,null,null,1.9E-2,"19_SCI_ACD"]
[152,"Branched alkenes","2,3-Dimethyl-1-pentene","3404-72-6  ","CCC(C)C(C)=C","C7H14",98.186059999999998,99.3,"58_ASTM",130,"58_ASTM",84.2,"58_ASTM",121,"58_ASTM",null,null,null,null,null,null,78.7,82.4,98.9,83.6,15.3,84.2,"33_SOD_BOO, average",-134.30000000000001,"19_SCI_SYR",340.2,33.4,"87_STE_MAL, @326 K",317.8,31.2,"19_SCI_ACD",null,null,10.506,"19_SCI_ACD",43.3,"Calculated",705.4,"33_SOD_BOO, @20°C",null,null,null,19.600000000000001,3,"19_SPI_ACD",0,2,null,null,2.3E-2,"19_SCI_ACD"]
[153,"Branched alkenes","2,4-Dimethyl-1-pentene","2213-32-3  ","CC(C)CC(C)=C","C7H14",98.186059999999998,99.2,"58_ASTM",142,"58_ASTM",84.6,"58_ASTM",124,"58_ASTM",null,null,null,null,null,null,78.7,82.4,98,84,14.8,81.099999999999994,"33_SOD_BOO, average",-124.1,"19_SCI_SYR",337.1,33.1,"71_WIL_ZWO",317.8,31.2,"19_SCI_ACD",null,null,10.506,"19_SCI_ACD",43.3,"Calculated",693.7,"33_SOD_BOO, @20°C",null,null,null,19.600000000000001,3,"19_SPI_ACD",0,2,null,null,2.3E-2,"19_SCI_ACD"]
[154,"Branched alkenes","3,3-Dimethyl-1-pentene","3404-73-7  ","CCC(C)(C)C=C","C7H14",98.186059999999998,103.5,"58_ASTM, converted",122,"58_ASTM",86.1,"58_ASTM",116,"58_ASTM",null,null,null,null,null,null,95.5,92.2,104.8,86.6,17.899999999999999,77.2,"58_CIO_BUR, @755 Torr",-134.30000000000001,"19_SCI_SYR",341.2,33.5,"71_WIL_ZWO",312.7,30.7,"19_SCI_ACD",null,null,13.052,"19_SCI_ACD",43.3,"Calculated",696.1,"33_SCH_BOO, @20°C",null,null,null,20.100000000000001,3,"19_SPI_ACD",0,2,null,null,2.4E-2,"19_SCI_ACD"]
[155,"Branched alkenes","3,4-Dimethyl-1-pentene","7385-78-6","CC(C)C(C)C=C","C7H14",98.186059999999998,98.9,"58_ASTM",127,"58_ASTM",80.900000000000006,"58_ASTM",106,"58_ASTM",null,null,null,null,null,null,93.1,90.9,99.3,81.2,16.3,80.8,"48_KEU_KWA",-106.14,"19_EPI, predicted",345.3,33.9,"71_WIL_ZWO",312.7,30.7,"19_SCI_ACD",null,null,13.052,"19_SCI_ACD",43.3,"Calculated",701,"19_SCI_ACD, @20°C",null,null,null,19.600000000000001,3,"19_SPI_ACD",0,2,null,null,2.7E-2,"19_SCI_ACD"]
[156,"Branched alkenes","4,4-Dimethyl-1-pentene","762-62-9  ","CC(C)(C)CC=C","C7H14",98.186059999999998,104.4,"58_ASTM, converted",144,"58_ASTM",85.4,"58_ASTM",136,"58_ASTM",null,null,null,null,null,null,95.5,92.2,104.4,86.2,17.5,71.900000000000006,"52_ROB_HEY",-136.6,"19_SCI_SYR",317.8,31.2,"71_WIL_ZWO",306.60000000000002,30.1,"19_SCI_ACD",null,null,17.199000000000002,"19_SCI_ACD",43.3,"Calculated",680.2,"58_HIL_HAY, @20°C",null,null,null,20.100000000000001,3,"19_SPI_ACD",0,2,null,null,2.4E-2,"19_SCI_ACD"]
[157,"Branched alkenes","3-Ethyl-2-pentene","816-79-5","CCC(CC)=CC","C7H14",98.186059999999998,93.7,"58_ASTM",147,"58_ASTM",80.599999999999994,"58_ASTM",132,"58_ASTM",null,null,null,null,null,null,66.900000000000006,74.099999999999994,94.5,80.599999999999994,13.6,96.2,"56_LIB_LAP",-90.29,"19_EPI, predicted",362.6,35.6,"71_WIL_ZWO",324.89999999999998,31.9,"19_SCI_ACD",null,null,7.5190000000000001,"19_SCI_ACD",43.3,"Calculated",720.53,"56_LIB_LAP, @20°C",null,null,null,20.9,3,"19_SPI_ACD",0,2,null,null,1.7000000000000001E-2,"19_SCI_ACD"]
[158,"Branched alkenes","2,3-Dimethyl-2-pentene","10574-37-5  ","CCC(C)=C(C)C","C7H14",98.186059999999998,97.5,"58_ASTM",164,"58_ASTM",80,"58_ASTM",145,"58_ASTM",null,null,null,null,null,null,81.599999999999994,84.2,96,80,15.8,95.25,"80_VOD_BUR, average",-118.3,"19_SCI_SYR",362.6,35.6,"71_WIL_ZWO",329,32.299999999999997,"19_SCI_ACD",null,null,6.3860000000000001,"19_SCI_ACD",43.3,"Calculated",738.3,"63_WAT_SUG, @20°C",null,null,null,20,3,"19_SPI_ACD",0,2,null,null,0.02,"19_SCI_ACD"]
[159,"Branched alkenes","2,4-Dimethyl-2-pentene","625-65-0  ","CC(C)C=C(C)C","C7H14",98.186059999999998,100,"58_ASTM",135,"58_ASTM",86,"58_ASTM",123,"58_ASTM",null,null,null,null,null,null,95.3,92.1,97.7,85.5,13.6,83.2,"24_CHA_GRA, average",-127.7,"19_SCI_SYR",349.3,34.299999999999997,"71_WIL_ZWO",315.7,31,"19_SCI_ACD",null,null,11.226000000000001,"19_SCI_ACD",43.3,"Calculated",695.5,"41_PEL_WIB, @20°C",null,null,null,20,3,"19_SPI_ACD",0,2,null,null,2.3E-2,"19_SCI_ACD"]
[160,"Branched alkenes","3,4-Dimethyl-2-pentene","24910-63-2  ","CC=C(C)C(C)C","C7H14",98.186059999999998,96,"58_ASTM, cis",140,"58_ASTM",82.2,"58_ASTM, cis",125,"58_ASTM, cis",null,null,null,null,null,null,95.3,92.1,97.7,82.7,14.4,91,"39_GUI",-124.2,"19_SCI_SYR",353.4,34.700000000000003,"71_WIL_ZWO, cis",319.8,31.4,"19_SCI_ACD",null,null,9.5589999999999993,"19_SCI_ACD",43.3,"Calculated",712.6,"33_SOD_BOO, @20°C",null,null,null,20,3,"19_SPI_ACD",0,2,null,null,2.3E-2,"19_SCI_ACD"]
[161,"Branched alkenes","4,4-Dimethyl-2-pentene","26232-98-4  ","CC=CC(C)(C)C","C7H14",98.186059999999998,105.3,"58_ASTM, converted",144,"58_ASTM, cis",90.9,"58_ASTM, trans",132,"58_ASTM, trans",null,null,null,null,null,null,107.1,97.9,102.8,91,15.3,76.7,"40_CRA_MIL",-87.28,"19_EPI, predicted",332,32.6,"71_WIL_ZWO, cis",310.60000000000002,30.5,"19_SCI_ACD",null,null,14.666,"19_SCI_ACD",43.3,"Calculated",712,"19_SCI_ACD, @20°C",null,null,null,20.5,3,"19_SPI_ACD",0,2,null,null,2.4E-2,"19_SCI_ACD"]
[162,"Branched alkenes","2-Ethyl-3-methyl-1-butene","7357-93-9","CCC(=C)C(C)C","C7H14",98.186059999999998,97,"58_ASTM",128,"58_ASTM",82,"58_ASTM",119,"58_ASTM",null,null,null,null,null,null,78.7,82.4,98.9,83.6,15.3,88.9,"33_SOD_BOO, average",-103.2,"19_EPI, predicted",349.3,34.299999999999997,"71_WIL_ZWO",317.8,31.2,"19_SCI_ACD",null,null,10.506,"19_SCI_ACD",43.3,"Calculated",718.6,"33_SOD_BOO, @20°C",null,null,null,19.600000000000001,3,"19_SPI_ACD",0,2,null,null,2.3E-2,"19_SCI_ACD"]
[163,"Branched alkenes","2,3,3-Trimethyl-1-butene","594-56-9","CC(=C)C(C)(C)C","C7H14",98.186059999999998,105.3,"58_ASTM, converted",144,"58_ASTM",90.5,"58_ASTM",130,"58_ASTM",null,null,null,null,null,null,107.8,98.2,106.7,91.4,17.8,"77,7","55_TAF_PUR",-109.9,"19_SCI_SYR",349.3,34.299999999999997,"71_WIL_ZWO",312.7,30.7,"19_SCI_ACD",null,null,13.226000000000001,"19_SCI_ACD",43.3,"Calculated",700.54,"40_BRO_HOW",null,null,null,19.2,3,"19_SPI_ACD",0,2,null,null,2.8000000000000001E-2,"19_SCI_ACD"]
[164,"Branched alkenes","2-Methyl-1-heptene","15870-10-7  ","CCCCCC(C)=C","C8H16",112.21263999999999,70.2,"58_ASTM",77,"58_ASTM",66.3,"58_ASTM",null,null,null,null,null,null,null,null,42.6,49.3,70.900000000000006,66.599999999999994,3.1,119.22,"53_SCH_WIB",-90,"19_SCI_SYR",350.2,39.299999999999997,"71_WIL_ZWO",303.89999999999998,34.1,"19_SCI_ACD",null,null,2.746,"19_SCI_ACD",43.3,"Calculated",720.25,"53_SCH_WIB, @20°C",null,null,null,21.7,3,"19_SPI_ACD",0,2,null,null,4.5999999999999999E-3,"19_SCI_ACD"]
[165,"Branched alkenes","3-Methyl-1-heptene","4810-09-07","CCCCC(C)C=C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,49.6,57.4,69.3,67.2,5.0999999999999996,112.4,"19_SCI_ACD, ±7 °C",-81.5,"19_EPI, predicted",343.1,38.5,"71_WIL_ZWO",294.10000000000002,33,"19_SCI_ACD",null,null,3.4260000000000002,"19_SCI_ACD",43.3,"Calculated",719,"19_SCI_ACD, @20°C",null,null,null,21.7,3,"19_SPI_ACD",0,2,null,null,5.3E-3,"19_SCI_ACD"]
[166,"Branched alkenes","4-Methyl-1-heptene","13151-05-8  ","CCCC(C)CC=C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,49.6,57.4,74.900000000000006,70.599999999999994,6,112.5,"52_PET_CHE, average",-81.5,"19_EPI, predicted",346.7,38.9,"71_WIL_ZWO",294.10000000000002,33,"19_SCI_ACD",null,null,3.4260000000000002,"19_SCI_ACD",43.3,"Calculated",719.1,"52_PET_CHE, @20°C",null,null,null,21.7,3,"19_SPI_ACD",0,2,null,null,5.3E-3,"19_SCI_ACD"]
[167,"Branched alkenes","5-Methyl-1-heptene","13151-04-7  ","CCC(C)CCC=C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,49.6,57.4,69.3,67.2,5.0999999999999996,112.4,"19_SCI_ACD, ±7 °C",-81.5,"19_EPI, predicted",346.7,38.9,"71_WIL_ZWO",294.10000000000002,33,"19_SCI_ACD",null,null,3.4260000000000002,"19_SCI_ACD",43.3,"Calculated",719,"19_SCI_ACD, @20°C",null,null,null,21.7,3,"19_SPI_ACD",0,2,null,null,5.3E-3,"19_SCI_ACD"]
[168,"Branched alkenes","6-Methyl-1-heptene","5026-76-6  ","CC(C)CCCC=C","C8H16",112.21263999999999,63.6,"58_ASTM",74,"58_ASTM",62.6,"58_ASTM",69,"58_ASTM",null,null,null,null,null,null,49.6,57.4,63.4,63.1,4.2,112.4,"19_SCI_ACD, ±7 °C",-81.5,"19_EPI, predicted",346.7,38.9,"71_WIL_ZWO",294.10000000000002,33,"19_SCI_ACD",null,null,3.4260000000000002,"19_SCI_ACD",43.3,"Calculated",712.5,"18_BRO_HUM, @20°C",null,null,null,21.7,3,"19_SPI_ACD",0,2,null,null,5.3E-3,"19_SCI_ACD"]
[169,"Branched alkenes","2-methyl-2-heptene","627-97-4  ","CCCCC=C(C)C","C8H16",112.21263999999999,75.900000000000006,"58_ASTM",91,"58_ASTM",71,"58_ASTM",102,"58_ASTM",null,null,null,null,null,null,53.4,61.5,77.099999999999994,71.400000000000006,4.3,113,"87_BAI_NUR",-77.739999999999995,"19_EPI, predicted",353.8,39.700000000000003,"71_WIL_ZWO",308.3,34.6,"19_SCI_ACD",null,null,2.2400000000000002,"19_SCI_ACD",43.3,"Calculated",720.5,"56_LEV_SKV, @20°C",null,null,null,22.1,3,"19_SPI_ACD",0,2,null,null,4.5999999999999999E-3,"19_SCI_ACD"]
[170,"Branched alkenes","3-methyl-2-heptene","3404-75-9  ","CCCCC(C)=CC","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,53.4,61.5,79.7,73.8,4.9000000000000004,121.5,"59_COR_COR",-77.739999999999995,"19_EPI, predicted",353.8,39.700000000000003,"71_WIL_ZWO, cis",305.7,34.299999999999997,"19_SCI_ACD",null,null,2.48,"19_SCI_ACD",43.3,"Calculated",726.5,"42_TUO, @20°C",null,null,null,22.1,3,"19_SPI_ACD",0,2,null,null,4.5999999999999999E-3,"19_SCI_ACD"]
[171,"Branched alkenes","4-methyl-2-heptene","3404-56-6","CCCC(C)C=CC","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,61.8,70.099999999999994,87.2,80.7,9.1999999999999993,113.5,"41_HEN_CHA",-80.510000000000005,"19_EPI, predicted",346.7,38.9,"71_WIL_ZWO, cis",302.10000000000002,33.9,"19_SCI_ACD",null,null,3.04,"19_SCI_ACD",43.3,"Calculated",718.8,"35_MUL_WAK",null,null,null,22.1,3,"19_SPI_ACD",0,2,null,null,5.3E-3,"19_SCI_ACD"]
[172,"Branched alkenes","5-methyl-2-heptene","22487-87-2  ","CCC(C)CC=CC","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,61.8,70.099999999999994,83,76,8.6,115.2,"19_SCI_ACD, ±7 °C",-80.510000000000005,"19_EPI, predicted",350.2,39.299999999999997,"71_WIL_ZWO, cis",302.10000000000002,33.9,"19_SCI_ACD",null,null,3.04,"19_SCI_ACD",43.3,"Calculated",725,"19_SCI_ACD, @20°C",null,null,null,22.1,3,"19_SPI_ACD",0,2,null,null,5.3E-3,"19_SCI_ACD"]
[173,"Branched alkenes","6-methyl-2-heptene","73548-72-8","CC=CCCC(C)C","C8H16",112.21263999999999,71.3,"58_ASTM",75,"58_ASTM",65.5,"58_ASTM",null,null,null,null,null,null,null,null,61.8,70.099999999999994,78.8,66.2,7.8,115.2,"19_SCI_ACD, ±7 °C",-80.510000000000005,"19_EPI, predicted",350.2,39.299999999999997,"71_WIL_ZWO, cis",302.10000000000002,33.9,"19_SCI_ACD",null,null,3.04,"19_SCI_ACD",43.3,"Calculated",725,"19_SCI_ACD, @20°C",null,null,null,22.1,3,"19_SPI_ACD",0,2,null,null,5.3E-3,"19_SCI_ACD"]
[174,"Branched alkenes","2-methyl-3-heptene","17618-76-7","CCCC=CC(C)C","C8H16",112.21263999999999,94.4,"58_ASTM, trans",124,"58_ASTM, trans",80.400000000000006,"58_ASTM, trans",120,"58_ASTM, trans",null,null,null,null,null,null,61.8,70.099999999999994,91.9,81,12,115.2,"19_SCI_ACD, ±7 °C",-107.5,"19_SCI_SYR",346.7,38.9,"71_WIL_ZWO, cis",302.10000000000002,33.9,"19_SCI_ACD",null,null,3.04,"19_SCI_ACD",43.3,"Calculated",725,"19_SCI_ACD, @20°C",null,null,null,22.1,3,"19_SPI_ACD",0,2,null,null,5.3E-3,"19_SCI_ACD"]
[175,"Branched alkenes","3-methyl-3-heptene","7300-03-0","CCCC=C(C)CC","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,53.4,61.5,79.7,73.8,4.9000000000000004,118.5,"41_MAN_KNI, average",-77.739999999999995,"19_EPI, predicted",353.8,39.700000000000003,"71_WIL_ZWO, cis",305.7,34.299999999999997,"19_SCI_ACD",null,null,2.48,"19_SCI_ACD",43.3,"Calculated",728,"19_SCI_ACD, @20°C",null,null,null,22.1,3,"19_SPI_ACD",0,2,null,null,4.5999999999999999E-3,"19_SCI_ACD"]
[176,"Branched alkenes","4-methyl-3-heptene","4485-16-9","CCCC(C)=CCC","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,53.4,61.5,82.3,76,5.7,121,"19_SCI_SYR",-77.739999999999995,"19_EPI, predicted",353.8,39.700000000000003,"71_WIL_ZWO, cis",305.7,34.299999999999997,"19_SCI_ACD",null,null,2.48,"19_SCI_ACD",43.3,"Calculated",741.1,"12_BJE",null,null,null,22.1,3,"19_SPI_ACD",0,2,null,null,4.5999999999999999E-3,"19_SCI_ACD"]
[177,"Branched alkenes","5-methyl-3-heptene","13172-91-3  ","CCC=CC(C)CC","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,61.8,70.099999999999994,93.8,81.3,12.8,115.2,"19_SCI_ACD, ±7 °C",-80.510000000000005,"19_EPI, predicted",346.7,38.9,"71_WIL_ZWO, cis",302.10000000000002,33.9,"19_SCI_ACD",null,null,3.04,"19_SCI_ACD",43.3,"Calculated",725,"19_SCI_ACD, @20°C",null,null,null,22.1,3,"19_SPI_ACD",0,2,null,null,5.3E-3,"19_SCI_ACD"]
[178,"Branched alkenes","6-methyl-3-heptene","3404-57-7","CCC=CCC(C)C","C8H16",112.21263999999999,93.4,"58_ASTM, trans",null,null,82,"58_ASTM, trans",null,null,null,null,null,null,null,null,61.8,70.099999999999994,91.9,81,12,113,"42_TUO, average",-80.510000000000005,"19_EPI, predicted",346.7,38.9,"71_WIL_ZWO, cis",302.10000000000002,33.9,"19_SCI_ACD",null,null,3.04,"19_SCI_ACD",43.3,"Calculated",725.6,"42_TUO, @20°C",null,null,null,22.1,3,"19_SPI_ACD",0,2,null,null,5.3E-3,"19_SCI_ACD"]
[179,"Branched alkenes","2,3-Dimethyl-1-hexene","16746-86-4","CCCC(C)C(C)=C","C8H16",112.21263999999999,96.3,"58_ASTM",118,"58_ASTM",83.6,"58_ASTM",109,"58_ASTM",null,null,null,null,null,null,63.6,71.5,94.9,83.6,12.5,110.5,"19_SCI_SYR",-90.39,"19_EPI, predicted",343.1,38.5,"71_WIL_ZWO",299.39999999999998,33.6,"19_SCI_ACD",null,null,3.48,"19_SCI_ACD",43.3,"Calculated",719,"19_SCI_ACD, @20°C",null,null,null,20.8,3,"19_SPI_ACD",0,2,null,null,6.4000000000000003E-3,"19_SCI_ACD"]
[180,"Branched alkenes","2,4-Dimethyl-1-hexene","16746-87-5","CCC(C)CC(C)=C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,63.6,71.5,94.9,83.6,12.5,112.1,"19_SCI_ACD, ±7 °C",-90.39,"19_EPI, predicted",343.1,38.5,"71_WIL_ZWO",299.39999999999998,33.6,"19_SCI_ACD",null,null,3.48,"19_SCI_ACD",43.3,"Calculated",719,"19_SCI_ACD, @20°C",null,null,null,20.8,3,"19_SPI_ACD",0,2,null,null,6.4000000000000003E-3,"19_SCI_ACD"]
[181,"Branched alkenes","2,5-Dimethyl-1-hexene","6975-92-4","CC(C)CCC(C)=C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,63.6,71.5,92.4,82.4,11.8,111.6,"19_SCI_SYR",-90.39,"19_EPI, predicted",346.7,38.9,"71_WIL_ZWO",299.39999999999998,33.6,"19_SCI_ACD",null,null,3.48,"19_SCI_ACD",43.3,"Calculated",719,"19_SCI_ACD, @20°C",null,null,null,20.8,3,"19_SPI_ACD",0,2,null,null,6.4000000000000003E-3,"19_SCI_ACD"]
[182,"Branched alkenes","3,4-Dimethyl-1-hexene","16745-94-1","CCC(C)C(C)C=C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,74.3,79.400000000000006,96.1,82.3,14.5,112,"19_SCI_SYR",-93.25,"19_EPI, predicted",346.7,38.9,"71_WIL_ZWO",299.39999999999998,33.6,"19_SCI_ACD",null,null,3.48,"19_SCI_ACD",43.3,"Calculated",717,"19_SCI_ACD, @20°C",null,null,null,20.8,3,"19_SPI_ACD",0,2,null,null,7.4000000000000003E-3,"19_SCI_ACD"]
[183,"Branched alkenes","3,5-Dimethyl-1-hexene","7423-69-0  ","CC(C)CC(C)C=C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,74.3,79.400000000000006,93.6,80.2,13.8,106.9,"19_SCI_ACD, ±7 °C",-93.25,"19_EPI, predicted",339.5,38.1,"71_WIL_ZWO",295,33.1,"19_SCI_ACD",null,null,4.32,"19_SCI_ACD",43.3,"Calculated",717,"19_SCI_ACD, @20°C",null,null,null,20.8,3,"19_SPI_ACD",0,2,null,null,7.4000000000000003E-3,"19_SCI_ACD"]
[184,"Branched alkenes","4,5-Dimethyl-1-hexene","16106-59-5","CC(C)C(C)CC=C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,74.3,79.400000000000006,93.6,80.2,13.8,109,"19_SCI_SYR",-93.25,"19_EPI, predicted",343.1,38.5,"71_WIL_ZWO",295,33.1,"19_SCI_ACD",null,null,4.32,"19_SCI_ACD",43.3,"Calculated",717,"19_SCI_ACD, @20°C",null,null,null,20.8,3,"19_SPI_ACD",0,2,null,null,7.4000000000000003E-3,"19_SCI_ACD"]
[185,"Branched alkenes","3,3-Dimethyl-1-hexene","3404-77-1","CCCC(C)(C)C=C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,84.1,85.8,101.3,83.5,16.3,104,"19_SCI_SYR",-75.569999999999993,"19_EPI, predicted",320.8,36,"71_WIL_ZWO",295,33.1,"19_SCI_ACD",null,null,4.32,"19_SCI_ACD",43.3,"Calculated",712.7,"56_LEV_SKV, @20°C",null,null,null,21.3,3,"19_SPI_ACD",0,2,null,null,6.4999999999999997E-3,"19_SCI_ACD"]
[186,"Branched alkenes","4,4-Dimethyl-1-hexene","1647-08-1  ","CCC(C)(C)CC=C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,84.1,85.8,101.3,83.5,16.3,107,"83_BEC_EAS",-75.569999999999993,"19_EPI, predicted",276.3,31,"71_WIL_ZWO",295,33.1,"19_SCI_ACD",null,null,4.32,"19_SCI_ACD",43.3,"Calculated",720.9,"43_LIB_KAZ, @20°C",null,null,null,21.3,3,"19_SPI_ACD",0,2,null,null,6.4999999999999997E-3,"19_SCI_ACD"]
[187,"Branched alkenes","5,5-Dimethyl-1-hexene","7116-86-1  ","CC(C)(C)CCC=C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,84.1,85.8,100,82.7,16,103.1,"50_WHI_WHI",-75.569999999999993,"19_EPI, predicted",336,37.700000000000003,"71_WIL_ZWO",292.3,32.799999999999997,"19_SCI_ACD",null,null,5.173,"19_SCI_ACD",43.3,"Calculated",706,"50_WHI_WHI, @20°C",null,null,null,21.3,3,"19_SPI_ACD",0,2,null,null,6.4999999999999997E-3,"19_SCI_ACD"]
[188,"Branched alkenes","2,3-Dimethyl-2-hexene","7145-20-2","CCCC(C)=C(C)C","C8H16",112.21263999999999,93.1,"58_ASTM",144,"58_ASTM",79.3,"58_ASTM",134,"58_ASTM",null,null,null,null,null,null,67,74.2,93.8,79.5,13.5,119,"60_CLO_BRO",-115.1,"19_SCI_SYR",353.8,39.700000000000003,"71_WIL_ZWO",307.5,34.5,"19_SCI_ACD",null,null,2.2799999999999998,"19_SCI_ACD",43.3,"Calculated",740.04,"50_LEV_FAI, @20°C",null,null,null,21.2,3,"19_SPI_ACD",0,2,null,null,5.5999999999999999E-3,"19_SCI_ACD"]
[189,"Branched alkenes","2,4-Dimethyl-2-hexene","14255-23-3  ","CCC(C)C=C(C)C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,77.3,81.5,95.8,81.8,13.6,110.6,"50_WHI_WHI",-89.37,"19_EPI, predicted",343.1,38.5,"71_WIL_ZWO",298.5,33.5,"19_SCI_ACD",null,null,3.6930000000000001,"19_SCI_ACD",43.3,"Calculated",721.3,"50_WHI_WHI, @20°C",null,null,null,21.2,3,"19_SPI_ACD",0,2,null,null,6.4000000000000003E-3,"19_SCI_ACD"]
[190,"Branched alkenes","2,5-Dimethyl-2-hexene","3404-78-2  ","CC(C)CC=C(C)C","C8H16",112.21263999999999,95.2,"58_ASTM",132,"58_ASTM",82.2,"58_ASTM",121,"58_ASTM",null,null,null,null,null,null,77.3,81.5,95,82.4,12.9,111.4,"50_SKV, @747 Torr, average",-89.37,"19_EPI, predicted",346.7,38.9,"71_WIL_ZWO",301.2,33.799999999999997,"19_SCI_ACD",null,null,3.16,"19_SCI_ACD",43.3,"Calculated",726.5,"33_TUO, @20°C",null,null,null,21.2,3,"19_SPI_ACD",0,2,null,null,6.4000000000000003E-3,"19_SCI_ACD"]
[191,"Branched alkenes","3,4-Dimethyl-2-hexene","2213-37-8","CCC(C)C(C)=CC","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,77.3,81.5,96.2,82.1,14,114.3,"19_SCI_ACD, ±7",-89.37,"19_EPI, predicted",350.2,39.299999999999997,"71_WIL_ZWO, cis",301.2,33.799999999999997,"19_SCI_ACD",null,null,3.16,"19_SCI_ACD",43.3,"Calculated",726,"19_SCI_ACD, @20°C",null,null,null,21.2,3,"19_SPI_ACD",0,2,null,null,6.4000000000000003E-3,"19_SCI_ACD"]
[192,"Branched alkenes","3,5-Dimethyl-2-hexene","3404-79-3  ","CC=C(C)CC(C)C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,77.3,81.5,95.8,81.8,13.6,109,"33_TUO, @737 Torr",-89.37,"19_EPI, predicted",346.7,38.9,"71_WIL_ZWO, cis",301.2,33.799999999999997,"19_SCI_ACD",null,null,3.16,"19_SCI_ACD",43.3,"Calculated",731.3,"33_TUO, @20°C",null,null,null,21.2,3,"19_SPI_ACD",0,2,null,null,6.4000000000000003E-3,"19_SCI_ACD"]
[193,"Branched alkenes","4,4-Dimethyl-2-hexene","3404-59-9  ","CCC(C)(C)C=CC","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,94.6,91.8,101.9,86,16.5,106.5,"51_LEV_FAI, @749 Torr, average",-74.540000000000006,"19_EPI, predicted",339.5,38.1,"71_WIL_ZWO, cis",295,33.1,"19_SCI_ACD",null,null,4.4800000000000004,"19_SCI_ACD",43.3,"Calculated",720.2,"33_SCH_BOO, @20°C",null,null,null,21.7,3,"19_SPI_ACD",0,2,null,null,6.4999999999999997E-3,"19_SCI_ACD"]
[194,"Branched alkenes","4,5-Dimethyl-2-hexene","73548-71-7","CC=CC(C)C(C)C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,92,90.4,100.1,87.6,14.2,109.7,"19_SCI_ACD, ±7",-92.2,"19_EPI, predicted",343.1,38.5,"71_WIL_ZWO, cis",297.60000000000002,33.4,"19_SCI_ACD",null,null,3.84,"19_SCI_ACD",43.3,"Calculated",724,"19_SCI_ACD, @20°C",null,null,null,21.2,3,"19_SPI_ACD",0,2,null,null,7.4000000000000003E-3,"19_SCI_ACD"]
[195,"Branched alkenes","5,5-Dimethyl-2-hexene","36382-10-2  ","CC=CCC(C)(C)C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,94.6,91.8,101.4,89.6,15,106,"59_BEN_HAZ, average",-74.540000000000006,"19_EPI, predicted",339.5,38.1,"71_WIL_ZWO, cis",293.2,32.9,"19_SCI_ACD",null,null,4.84,"19_SCI_ACD",43.3,"Calculated",727,"19_SCI_ACD, @20°C",null,null,null,21.7,3,"19_SPI_ACD",0,2,null,null,6.4999999999999997E-3,"19_SCI_ACD"]
[196,"Branched alkenes","2,2-Dimethyl-3-hexene","3123-93-1  ","CCC=CC(C)(C)C","C8H16",112.21263999999999,106.7,"58_ASTM, cis, converted",144,"58_ASTM, cis",88,"58_ASTM, cis",136,"58_ASTM, cis",null,null,null,null,null,null,94.6,91.8,105.5,88.5,17.7,100.1,"33_SCH_BOO",-74.540000000000006,"19_EPI, predicted",331.5,37.200000000000003,"71_WIL_ZWO, cis",294.10000000000002,33,"19_SCI_ACD",null,null,4.5730000000000004,"19_SCI_ACD",43.3,"Calculated",704.8,"33_SCH_BOO, @20°C",null,null,null,21.7,3,"19_SPI_ACD",0,2,null,null,6.4999999999999997E-3,"19_SCI_ACD"]
[197,"Branched alkenes","2,3-Dimethyl-3-hexene","7145-23-5","CCC=C(C)C(C)C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,77.3,81.5,95.8,81.8,13.6,114.3,"19_SCI_ACD, ±7 °C",-89.37,"19_EPI, predicted",343.1,38.5,"71_WIL_ZWO, cis",301.2,33.799999999999997,"19_SCI_ACD",null,null,3.16,"19_SCI_ACD",43.3,"Calculated",726,"19_SCI_ACD, @20°C",null,null,null,21.2,3,"19_SPI_ACD",0,2,null,null,6.4000000000000003E-3,"19_SCI_ACD"]
[198,"Branched alkenes","2,4-Dimethyl-3-hexene","82085-14-1","CCC(C)=CC(C)C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,77.3,81.5,95.8,81.8,13.6,103.3,"50_SKV, @756 Torr",-89.37,"19_EPI, predicted",343.1,38.5,"71_WIL_ZWO, cis",296.8,33.299999999999997,"19_SCI_ACD",null,null,3.9460000000000002,"19_SCI_ACD",43.3,"Calculated",712.2,"50_SKV, @20°C",null,null,null,21.2,3,"19_SPI_ACD",0,2,null,null,6.4000000000000003E-3,"19_SCI_ACD"]
[199,"Branched alkenes","2,5-Dimethyl-3-hexene","15910-22-2  ","CC(C)C=CC(C)C","C8H16",112.21263999999999,103.5,"58_ASTM, cis, converted",129,"58_ASTM, cis",87.5,"58_ASTM, cis",115,"58_ASTM, cis",null,null,null,null,null,null,92,90.4,102.3,87.3,15.9,103.5,"50_LEV_SKV, @750 Torr",-92.2,"19_EPI, predicted",331.5,37.200000000000003,"71_WIL_ZWO, cis",291.39999999999998,32.700000000000003,"19_SCI_ACD",null,null,5.28,"19_SCI_ACD",43.3,"Calculated",712.2,"50_LEV_SKV, @20°C",null,null,null,21.2,3,"19_SPI_ACD",0,2,null,null,7.4000000000000003E-3,"19_SCI_ACD"]
[200,"Branched alkenes","3,4-Dimethyl-3-hexene","30951-95-2","CCC(C)=C(C)CC","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,67,74.2,94.3,79.8,13.8,119.3,"53_LEV_SKV_2, @765 Torr, average",-86.58,"19_EPI, predicted",353.8,39.700000000000003,"71_WIL_ZWO, cis",307.5,34.5,"19_SCI_ACD",null,null,2.2799999999999998,"19_SCI_ACD",43.3,"Calculated",741.5,"53_LEV_SKV_2, @20°C",null,null,null,21.2,3,"19_SPI_ACD",0,2,null,null,5.5999999999999999E-3,"19_SCI_ACD"]
[201,"Branched alkenes","3-Ethyl-2-methyl-1-pentene","19780-66-6","CCC(CC)C(C)=C","C8H16",112.21263999999999,99.5,"58_ASTM",115,"58_ASTM",85.3,"58_ASTM",113,"58_ASTM",null,null,null,null,null,null,63.6,71.5,98.8,85.5,14.3,109.5,"19_SCI_SYR",-112.9,"19_SCI_SYR",336,37.700000000000003,"71_WIL_ZWO",299.39999999999998,33.6,"19_SCI_ACD",null,null,3.48,"19_SCI_ACD",43.3,"Calculated",719,"19_SCI_ACD, @20°C",null,null,null,20.8,3,"19_SPI_ACD",0,2,null,null,6.4000000000000003E-3,"19_SCI_ACD"]
[202,"Branched alkenes","3-Ethyl-4-methyl-1-pentene","61847-80-1","CCC(C=C)C(C)C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,74.3,79.400000000000006,102.1,85.8,16.2,107.5,"50_WHI_WHI",-93.25,"19_EPI, predicted",343.1,38.5,"71_WIL_ZWO",295,33.1,"19_SCI_ACD",null,null,4.319,"19_SCI_ACD",43.3,"Calculated",720,"50_WHI_WHI, @20°C",null,null,null,20.8,3,"19_SPI_ACD",0,2,null,null,7.4000000000000003E-3,"19_SCI_ACD"]
[203,"Branched alkenes","2,3,3-Trimethyl-1-pentene","560-23-6","CCC(C)(C)C(C)=C","C8H16",112.21263999999999,106,"58_ASTM, converted",138,"58_ASTM",85.7,"58_ASTM",128,"58_ASTM",null,null,null,null,null,null,95.7,92.3,105.6,86.3,18.7,108.3,"19_SCI_SYR",-69,"19_SCI_SYR",343.1,38.5,"71_WIL_ZWO",295,33.1,"19_SCI_ACD",null,null,4.3730000000000002,"19_SCI_ACD",43.3,"Calculated",721,"19_SCI_ACD, @20°C",null,null,null,20.399999999999999,3,"19_SPI_ACD",0,2,null,null,8.0000000000000002E-3,"19_SCI_ACD"]
[204,"Branched alkenes","2,3,4-trimethyl-1-pentene","565-76-4","CC(C)C(C)C(C)=C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,93.2,91,103.3,85.2,17.100000000000001,107.5,"48_HUS_KRA, @736 Torr, average",-102.18,"19_EPI, predicted",343.1,38.5,"71_WIL_ZWO",295,33.1,"19_SCI_ACD",null,null,4.3730000000000002,"19_SCI_ACD",43.3,"Calculated",718,"19_SCI_ACD, @20°C",null,null,null,20,3,"19_SPI_ACD",0,2,null,null,8.9999999999999993E-3,"19_SCI_ACD"]
[205,"Branched alkenes","2,4,4-Trimethyl-1-pentene","107-39-1","CC(=C)CC(C)(C)C","C8H16",112.21263999999999,106,"58_ASTM, converted",164,"58_ASTM",86.5,"58_ASTM",153,"58_ASTM",null,null,null,null,null,null,95.7,92.3,104.9,86.9,17.8,101.2,"32_TON_PIC",-93.5,"19_SCI_SYR",318.10000000000002,35.700000000000003,"71_WIL_ZWO",291.39999999999998,32.700000000000003,"19_SCI_ACD",10,"19_ILO, @38°C",5.4130000000000003,"19_SCI_ACD",43.3,"Calculated",715.1,"32_TON_PIC, @20°C",null,null,null,20.399999999999999,3,"19_SPI_ACD",0,2,"insouble","19_ILO",8.0000000000000002E-3,"19_SCI_ACD"]
[206,"Branched alkenes","3,3,4-trimethyl-1-pentene","560-22-5","CC(C)C(C)(C)C=C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,105.7,97.2,111.9,90.7,18.2,105,"62_ISA_DES",-87.38,"19_EPI, predicted",null,null,null,294.10000000000002,33,"19_SCI_ACD",null,null,4.6660000000000004,"19_SCI_ACD",43.3,"Calculated",718,"19_SCI_ACD, @20°C",null,null,null,20.399999999999999,3,"19_SPI_ACD",0,2,null,null,9.1000000000000004E-3,"19_SCI_ACD"]
[207,"Branched alkenes","3,4,4-trimethyl-1-pentene","564-03-4","CC(C=C)C(C)(C)C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,105.7,97.2,110.7,91.1,17.399999999999999,101.5,"19_SCI_ACD",-87.38,"19_EPI, predicted",339.5,38.1,"71_WIL_ZWO",291.39999999999998,32.700000000000003,"19_SCI_ACD",null,null,5.399,"19_SCI_ACD",43.3,"Calculated",718,"19_SCI_ACD, @20°C",null,null,null,20.399999999999999,3,"19_SPI_ACD",0,2,null,null,9.1000000000000004E-3,"19_SCI_ACD"]
[208,"Branched alkenes","2,4,4-Trimethyl-2-pentene","107-40-4","CC(C)=CC(C)(C)C","C8H16",112.21263999999999,103.5,"58_ASTM, converted",148,"58_ASTM",86.2,"58_ASTM",139,"58_ASTM",null,null,null,null,null,null,107.2,97.9,103,86.7,16.600000000000001,104.5,"32_TON_PIC",-106.3,"19_SCI_SYR",350.2,39.299999999999997,"71_WIL_ZWO",294.10000000000002,33,"19_SCI_ACD",11.02,"19_ILO, @38°C",4.6790000000000003,"19_SCI_ACD",43.3,"Calculated",721.1,"32_TON_PIC, @20°C",null,null,null,20.8,3,"19_SPI_ACD",0,2,"insoluble","19_ILO",8.0000000000000002E-3,"19_SCI_ACD"]
[209,"Branched alkenes","3-Ethyl-2-methyl-2-pentene","19780-67-7","CCC(CC)=C(C)C","C8H16",112.21263999999999,95.6,"58_ASTM",149,"58_ASTM",82,"58_ASTM",134,"58_ASTM",null,null,null,null,null,null,67,74.2,94.8,81.8,14.8,117,"19_SCI_ACD",-86.58,"19_EPI, predicted",350.2,39.299999999999997,"71_WIL_ZWO",303.89999999999998,34.1,"19_SCI_ACD",null,null,2.8260000000000001,"19_SCI_ACD",43.3,"Calculated",729,"19_SCI_ACD, @20°C",null,null,null,21.2,3,"19_SPI_ACD",0,2,null,null,5.5999999999999999E-3,"19_SCI_ACD"]
[210,"Branched alkenes","3-Ethyl-4-methyl-2-pentene","19780-68-8","CCC(=CC)C(C)C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,77.3,81.5,97.6,83.9,15.5,114.3,"50_WHI_WHI",-89.37,"19_EPI, predicted",null,null,null,301.2,33.799999999999997,"19_SCI_ACD",null,null,3.16,"19_SCI_ACD",43.3,"Calculated",735,"50_WHI_WHI, @20°C",null,null,null,21.2,3,"19_SPI_ACD",0,2,null,null,6.4000000000000003E-3,"19_SCI_ACD"]
[211,"Branched alkenes","2,3,4-Trimethyl-2-pentene","565-77-5","CC(C)C(C)=C(C)C","C8H16",112.21263999999999,96.6,"58_ASTM",142,"58_ASTM",80.900000000000006,"58_ASTM",130,"58_ASTM",null,null,null,null,null,null,95.5,92.2,97.5,81.3,16.3,115,"80_HAM_TRE",-113.4,"19_SCI_SYR",350.2,39.299999999999997,"71_WIL_ZWO",303,34,"19_SCI_ACD",null,null,2.8929999999999998,"19_SCI_ACD",43.3,"Calculated",727,"19_SCI_ACD, @20°C",null,null,null,20.3,3,"19_SPI_ACD",0,2,null,null,7.9000000000000008E-3,"19_SCI_ACD"]
[212,"Branched alkenes","3,4,4-Trimethyl-2-pentene","598-96-9","CC=C(C)C(C)(C)C","C8H16",112.21263999999999,102.5,"58_ASTM, converted",158,"58_ASTM",85.8,"58_ASTM",138,"58_ASTM",null,null,null,null,null,null,107.2,97.9,103.2,86,17.7,111.9,"52_SHU_ALE",-83.43,"19_EPI, predicted",null,null,null,296.8,33.299999999999997,"19_SCI_ACD",null,null,3.9860000000000002,"19_SCI_ACD",43.3,"Calculated",735,"19_SCI_NLM",null,null,null,20.8,3,"19_SPI_ACD",0,2,null,null,8.0000000000000002E-3,"19_SCI_ACD"]
[213,"Branched alkenes","2-Ethyl-3,3-dimethyl-1-butene","18231-53-3","CCC(=C)C(C)(C)C","C8H16",112.21263999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,95.7,92.3,105.3,86.4,18.2,105.2,"67_MAR_LAN, @738 Torr, average",-84.49,"19_EPI, predicted",null,null,null,295,33.1,"19_SCI_ACD",null,null,4.3730000000000002,"19_SCI_ACD",43.3,"Calculated",721,"19_SCI_ACD, @20°C",null,null,null,20.399999999999999,3,"19_SPI_ACD",0,2,null,null,8.0000000000000002E-3,"19_SCI_ACD"]
[214,"Cycloalkenes","Cyclopropene","2781-85-3","C1C=C1","C3H4",40.063859999999998,null,null,null,null,null,null,null,null,null,null,null,null,null,null,93.4,91.1,100.9,94,18.8,-35.5,"41_SCH, @744 Torr, average",-117.67,"19_EPI, predicted",null,null,null,541.6,21.7,"19_SCI_ACD",null,null,594.58699999999999,"19_SCI_ACD",40.700000000000003,"Calculated",860,"19_SCI_ACD, @20°C",null,null,null,33,3,"19_SPI_ACD",0,1.33,null,null,1.7,"19_SCI_ACD"]
[215,"Cycloalkenes","Cyclobutene","822-35-5","C1CC=C1","C4H6",54.090440000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,89.6,89,95.9,81.3,19.3,2,"86_SAL_FAD",-105.27,"19_EPI, predicted",null,null,null,445.6,24.1,"19_SCI_ACD",null,null,225.303,"19_SCI_ACD",41.4,"Calculated",807,"39_MOU_PAU",null,null,null,30.9,3,"19_SPI_ACD",0,1.5,null,null,0.92,"19_SCI_ACD"]
[216,"Cycloalkenes","Cyclopentene","142-29-0","C1CC=CC1","C5H8",68.117019999999997,93.3,"58_ASTM",171,"58_ASTM",69.7,"58_ASTM",126,"58_ASTM",null,null,null,null,null,null,85.4,86.6,91.6,71.599999999999994,19.7,44,"60_OVE_BOR, @755 Torr",-135.1,"19_SCI_SYR",416.9,28.4,"41_LIS, @300K",405.2,27.6,"19_SCI_ACD",null,null,50.393000000000001,"19_SCI_ACD",41.8,"Calculated",772,"56_ALD_FLO, @20°C",null,null,null,29.8,3,"19_SPI_ACD",0,1.6,null,null,0.42,"19_SCI_ACD"]
[217,"Cycloalkenes","1-Methylcyclopentene","693-89-0","CC1=CCCC1","C6H10",82.143600000000006,93.6,"58_ASTM",184,"58_ASTM",72.900000000000006,"58_ASTM",146,"58_ASTM",null,null,null,null,null,null,84.6,86.1,90.1,71.2,18.100000000000001,75.7,"89_OND_ZIM",-126.5,"19_SCI_SYR",396.9,32.6,"79_FUC_PEA, average",372.5,30.6,"19_SCI_ACD",null,null,13.731999999999999,"19_SCI_ACD",42.1,"Calculated",776.5,"53_LEV_MEZ, @20°C",null,null,null,25.4,3,"19_SPI_ACD",0,1.67,null,null,0.21,"19_SCI_ACD"]
[218,"Cycloalkenes","Cyclohexene","110-83-8","C1CCC=CC1","C6H10",82.143600000000006,83.9,"58_ASTM",137,"58_ASTM",63,"58_ASTM",102,"58_ASTM",15.96,"15_DAH_MAR",18,"15_DAH_MAR, converted from ID [**]",94.1,91.5,80.7,83.7,87.4,65.099999999999994,19.7,83,"80_TEM_MON",-103.5,"19_SCI_SYR",407.8,33.5,"96_STE_CHI, average",371.3,30.5,"19_SCI_ACD",8.9,"19_ILO, @20°C",10.265000000000001,"19_SCI_ACD",42.1,"Calculated",803.4,"31_KOM_KAW",0.625,0.77829999999999999,"05_LID",29.1,3,"19_SPI_ACD",0,1.67,0.21299999999999999,"03_YAL_HE",0.16,"19_SCI_ACD"]
[219,"Cycloalkenes","1-Ethylcyclopentene","2146-38-5"," CCC1=CCCC1 ","C7H12",96.170180000000002,90.3,"58_ASTM",164,"58_ASTM",72,"58_ASTM",132,"58_ASTM",null,null,null,null,null,null,63,71.099999999999994,87.8,73,17.2,106.5,"59_PIN_SHA",-118.5,"19_SCI_SYR",400.3,38.5,"79_FUC_PEA, average",344.2,33.1,"19_SCI_ACD",null,null,4.319,"19_SCI_ACD",42.2,"Calculated",797.4,"88_ELV_VIN, @20°C",null,null,null,25.7,3,"19_SPI_ACD",0,1.71,null,null,7.1999999999999995E-2,"19_SCI_ACD"]
[220,"Cycloalkenes","3-Ethylcyclopentene","694-35-9"," CCC1CCC=C1 ","C7H12",96.170180000000002,90.8,"58_ASTM",125,"58_ASTM",71.400000000000006,"58_ASTM",111,"58_ASTM",null,null,null,null,null,null,65.400000000000006,72.900000000000006,91.8,73.3,16.8,98.1,"45_CRA_BOO",-71.790000000000006,"19_EPI, predicted",379.5,36.5,"87_STE_MAL, @303K",335.9,32.299999999999997,"19_SCI_ACD",null,null,6.2789999999999999,"19_SCI_ACD",42.2,"Calculated",783,"88_ELV_VIN, @20°C",null,null,null,28.3,3,"19_SPI_ACD",0,1.71,null,null,5.6000000000000001E-2,"19_SCI_ACD"]
[221,"Cycloalkenes","1-Methylcyclohexene","591-49-1","CC1=CCCCC1","C7H12",96.170180000000002,89.1,"58_ASTM",157,"58_ASTM",71.900000000000006,"58_ASTM",null,null,null,null,null,null,null,null,79.900000000000006,83.2,86.8,72.400000000000006,18.3,112,"61_BAR_HUG",-120.4,"19_SCI_SYR",389.9,37.5,"00_VER_WAN, average",346.3,33.299999999999997,"19_SCI_ACD",null,null,3.9590000000000001,"19_SCI_ACD",42.2,"Calculated",809.9,"24_ZEL, @20°C",null,null,null,25.5,3,"19_SPI_ACD",0,1.71,null,null,6.9000000000000006E-2,"19_SCI_ACD"]
[222,"Cycloalkenes","Cycloheptene","628-92-2","C1CCC=CCC1","C7H12",96.170180000000002,null,null,null,null,null,null,null,null,null,null,null,null,null,null,75.7,80.400000000000006,84.1,65.900000000000006,19.7,115,"88_WIN",-56,"19_SCI_SYR",381.6,36.700000000000003,"41_LIS, @300K",352.5,33.9,"19_SCI_ACD",null,null,3,"19_SCI_ACD",42.2,"Calculated",826.1,"62_MIL_PLA, @20°C",null,null,null,28.6,3,"19_SPI_ACD",0,1.71,null,null,5.5E-2,"19_SCI_ACD"]
[223,"Cycloalkenes","1,5,5-Trimethylcyclopentene","62184-83-2"," CC1=CCCC1(C)C ","C8H14",110.19676,null,null,null,null,null,null,null,null,null,null,null,null,null,null,100.1,94.6,96.2,83.5,13.7,107.5,"59_LEV_KOS, average",-45.29,"19_EPI, predicted",null,null,null,304,33.5,"19_SCI_ACD",null,null,3.5859999999999999,"19_SCI_ACD",42.4,"Calculated",784.5,"59_LEV_KOS, @20°C",null,null,null,22.4,3,"19_SPI_ACD",0,1.75,null,null,2.8000000000000001E-2,"19_SCI_ACD"]
[224,"Cycloalkenes","1-Propylcyclopentene","3074-61-1"," CCCC1=CCCC1 ","C8H14",110.19676,null,null,null,null,null,null,null,null,null,null,null,null,null,null,45.3,52.6,82.1,64.099999999999994,13.8,131.30000000000001,"88_ELV_VIN",-49.63,"19_EPI, predicted",null,null,null,322.2,35.5,"19_SCI_ACD",null,null,1.4259999999999999,"19_SCI_ACD",42.4,"Calculated",800.9,"88_ELV_VIN, @20°C",null,null,null,26.7,3,"19_SPI_ACD",0,1.75,null,null,2.1999999999999999E-2,"19_SCI_ACD"]
[225,"Cycloalkenes","1-Ethylcyclohexene","1453-24-3"," CCC1=CCCCC1 ","C8H14",110.19676,85,"58_ASTM",142,"58_ASTM",70.5,"58_ASTM",120,"58_ASTM",null,null,null,null,null,null,56.8,65,83.9,71.599999999999994,17.100000000000001,136,"56_OHL_FAR",-109.9,"19_SCI_SYR",354.8,39.1,"87_STE_MAL, @368K",324,35.700000000000003,"19_SCI_ACD",null,null,1.2929999999999999,"19_SCI_ACD",42.4,"Calculated",876.2,"65_KAM_TSU",null,null,null,25.7,3,"19_SPI_ACD",0,1.75,null,null,2.1000000000000001E-2,"19_SCI_ACD"]
[226,"Cycloalkenes","1-Methylcycloheptene","1453-25-4","CC1=CCCCCC1","C8H14",110.19676,null,null,null,null,null,null,null,null,null,null,null,null,null,null,74.7,79.7,83.6,72.3,18.3,136,"58_TUR_GAR",-51.94,"19_EPI, predicted",null,null,null,325.8,35.9,"19_SCI_ACD",null,null,1.1870000000000001,"19_SCI_ACD",42.4,"Calculated",813,"19_SCI_ACD, @20°C",null,null,null,25.6,3,"19_SPI_ACD",0,1.75,null,null,2.1000000000000001E-2,"19_SCI_ACD"]
[227,"Cycloalkenes","Cyclooctene","931-88-4","C1CCCC=CCC1","C8H14",110.19676,null,null,null,null,null,null,null,null,null,null,null,null,null,null,70.3,76.7,81.400000000000006,67.8,19.7,143.5,"27_GOD_CAU, average",-58.8,"19_EPI, predicted",377.5,41.6,"41_LIS, @300K",331.2,36.5,"19_SCI_ACD",null,null,0.90100000000000002,"19_SCI_ACD",42.4,"Calculated",850,"48_REP_SCH, @20°C",null,null,null,28.2,3,"19_SPI_ACD",0,1.75,null,null,1.7000000000000001E-2,"19_SCI_ACD"]
[228,"Cycloalkenes","α-Pinene","80-56-8","CC1=CCC2CC1C2(C)C","C10H16",136.23403999999999,83.1,"58_ASTM",119,"58_ASTM",68.599999999999994,"58_ASTM",100,"58_ASTM",14.73,"15_DAH_MAR",18.899999999999999,"15_DAH_MAR, converted from ID [**]",91.9,90.3,94.1,91.5,95,81.7,14.1,155,"04_BAK_BIS",-64,"19_SCI_SYR",330.3,45,"87_STE_MAL, @307K",277.5,37.799999999999997,"19_SCI_ACD",0.63300000000000001,"89_DAU_DAN",0.46500000000000002,"19_SCI_ACD",41.8,"Calculated",853.9,"54_HAW_ARM",1.3029999999999999,1.526,"99_YAW",25.3,3,"19_SPI_ACD",0,1.6,2.49E-3,"98_LI_PER",8.8999999999999999E-3,"19_SCI_ACD"]
[229,"Cycloalkenes","β-Pinene","127-91-3","CC1(C2CCC(=C)C1C2)C","C10H16",136.23403999999999,80.599999999999994,"58_ASTM",112,"58_ASTM",60.3,"58_ASTM",96,"58_ASTM",12.81,"15_DAH_MAR",20.6,"15_DAH_MAR, converted from ID [**]",87.6,87.9,91.5,90.1,87.2,79.7,13.5,165,"07_RIB_CAR",-61.5,"19_SCI_SYR",338.4,46.1,"87_STE_MAL, @306K",283.3,38.6,"19_SCI_ACD",0.39100000000000001,"89_DAU_DAN",0.32,"19_SCI_ACD",41.8,"Calculated",866.7,"54_HAW_ARM",1.522,1.756,"99_YAW",27.1,3,"19_SPI_ACD",0,1.6,null,null,1.0999999999999999E-2,"19_SCI_ACD"]
[230,"Cycloalkenes","Dipentene (Limonene)","138-86-3","CC1=CCC(CC1)C(=C)C","C10H16",136.23403999999999,90.6,"58_ASTM",148,"58_ASTM",73.2,"58_ASTM",126,"58_ASTM",14.73,"15_DAH_MAR",18.899999999999999,"15_DAH_MAR, converted from ID [**]",91.9,90.3,86.1,87,82.7,77.099999999999994,17.5,177,"07_RIB_CAR",-95,"19_SCI_SYR",336.9,45.9,"87_STE_MAL, @302K",289.89999999999998,39.5,"19_SCI_ACD",null,null,0.20499999999999999,"19_SCI_ACD",41.8,"Calculated",839,"59_BAG_TEI",null,null,null,25.9,3,"19_SPI_ACD",0,1.6,null,null,3.3999999999999998E-3,"19_SCI_ACD"]
[231,"Dienes/Cyclodienes/Trienes","Propadiene","463-49-0","C=C=C","C3H4",40.063859999999998,null,null,null,null,null,null,null,null,null,null,null,null,null,null,104.4,96.6,null,null,null,-34.5,"54_POM_FOO",-136.19999999999999,"19_SCI_SYR",564.1,22.6,"87_STE_MAL, @259K",534.1,21.4,"19_SCI_ACD",null,null,669.27599999999995,"19_SCI_ACD",40.700000000000003,"Calculated",546,"19_SCI_ACD, @20°C",null,null,null,3.6,3,"19_SPI_ACD",0,1.33,null,null,1.2,"19_SCI_ACD"]
[232,"Dienes/Cyclodienes/Trienes","1,2-Butadiene","590-19-2","CC=C=C","C4H6",54.090440000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,103.9,96.4,null,null,null,10.3,"31_HUR_MEI",-136.19999999999999,"19_SCI_SYR",441.9,23.9,"71_WIL_ZWO",443.7,24,"19_SCI_ACD",167.99,"89_DAU_DAN",167.98599999999999,"19_SCI_ACD",41.4,"Calculated",676,"31_HUR_MEI, @0°C",null,null,null,6.1,3,"19_SPI_ACD",0,1.5,null,null,0.59,"19_SCI_ACD"]
[233,"Dienes/Cyclodienes/Trienes","1,3-Butadiene","106-99-0","C=CC=C","C4H6 ",54.090440000000001,null,null,196,"58_ASTM",null,null,144,"58_ASTM",null,null,null,null,null,null,102.1,95.5,null,null,null,-4.5,"08_MAT_ELL",-108.9,"19_SCI_SYR",425.2,23,"87_STE_MAL, @285K",416,22.5,"19_SCI_ACD",245,"19_ILO, @20°C",279.976,"19_SCI_ACD",41.4,"Calculated",614.9,"19_SCI_NLM",null,null,null,15.9,3,"19_SPI_ACD",0,1.5,0.73499999999999999,"19_HMDB",0.65,"19_SCI_ACD"]
[234,"Dienes/Cyclodienes/Trienes","3-Methyl-1,2-butadiene","598-25-4","CC(=C=C)C","C5H8",68.117019999999997,61,"58_ASTM",130,"58_ASTM",42.4,"58_ASTM",110,"58_ASTM",null,null,null,null,null,null,104.2,96.5,null,null,null,40.1,"55_BAI_PFE, average",-113.6,"19_SCI_SYR",411.1,28,"71_WIL_ZWO",405.2,27.6,"19_SCI_ACD",null,null,52.128999999999998,"19_SCI_ACD",41.8,"Calculated",688.2,"40_GIN, @20°C",null,null,null,7.8,3,"19_SPI_ACD",0,1.6,null,null,0.33,"19_SCI_ACD"]
[235,"Dienes/Cyclodienes/Trienes","2-Methyl-1,3-butadiene","78-79-5","CC(=C)C=C","C5H8",68.117019999999997,99.1,"58_ASTM",202,"58_ASTM",81,"58_ASTM",150,"58_ASTM",27.94,"15_DAH_MAR",13.3,"15_DAH_MAR, converted from ID [**]",105.5,97.2,102.3,95.7,null,null,null,34.299999999999997,"88_WIN",-145.9,"19_SCI_SYR",387.6,26.4,"71_WIL_ZWO",393.4,26.8,"19_SCI_ACD",53.2,"19_ILO, @20°C",73.194000000000003,"19_SCI_ACD",41.8,"Calculated",681,"83_ROM_KAN, @20°C",null,0.3,"19_ILO, @20-25°C",17,3,"19_SPI_ACD",0,1.6,0.64200000000000002,"19_ILO",0.35,"19_SCI_ACD"]
[236,"Dienes/Cyclodienes/Trienes","1,2-Pentadiene","591-95-7","CCC=C=C","C5H8",68.117019999999997,null,null,null,null,null,null,null,null,null,null,null,null,null,null,90,89.3,null,null,null,45,"28_BOU",-137.30000000000001,"19_SCI_SYR",421.3,28.7,"71_WIL_ZWO",406.7,27.7,"19_SCI_ACD",null,null,49.329000000000001,"19_SCI_ACD",41.8,"Calculated",689,"28_BOU, @20°C",null,null,null,8.4,3,"19_SPI_ACD",0,1.6,null,null,0.27,"19_SCI_ACD"]
[237,"Dienes/Cyclodienes/Trienes","1,3-Pentadiene","504-60-9","CC=CC=C","C5H8",68.117019999999997,null,null,200,"58_ASTM",null,null,145,"58_ASTM",null,null,null,null,null,null,101.5,95.3,null,null,null,44,"04_MON_PET",-108.58,"19_SCI_SYR",null,null,null,405.2,27.6,"19_SCI_ACD",53.3,"19_ILO",50.661999999999999,"19_SCI_ACD",41.8,"Calculated",679.4,"08_REI",null,null,null,18.600000000000001,3,"19_SPI_ACD",0,1.6,0.69,"19_ILO, unknown",0.28999999999999998,"19_SCI_ACD"]
[238,"Dienes/Cyclodienes/Trienes","1,4-Pentadiene","591-93-5","C=CCC=C","C5H8",68.117019999999997,null,null,172,"58_ASTM",null,null,125,"58_ASTM",null,null,null,null,null,null,87.3,87.7,null,null,null,26.1,"49_ELS_WAL",-148.80000000000001,"19_SCI_SYR",370,25.2,"71_WIL_ZWO",386.1,26.3,"19_SCI_ACD",null,null,87.593000000000004,"19_SCI_ACD",41.8,"Calculated",657,"45_SCH_GEL, @26°C",null,null,null,18.2,3,"19_SPI_ACD",0,1.6,null,null,0.28999999999999998,"19_SCI_ACD"]
[239,"Dienes/Cyclodienes/Trienes","2,3-Pentadiene","591-96-8","CC=C=CC","C5H8",68.117019999999997,null,null,null,null,null,null,null,null,null,null,null,null,null,null,103.4,96.2,null,null,null,48.2,"54_POM_FOO",-125.6,"19_SCI_SYR",433.1,29.5,"71_WIL_ZWO",411.1,28,"19_SCI_ACD",null,null,43.595999999999997,"19_SCI_ACD",41.8,"Calculated",695.7,"54_POM_FOO, @20°C",null,null,null,8.6,3,"19_SPI_ACD",0,1.6,null,null,0.27,"19_SCI_ACD"]
[240,"Dienes/Cyclodienes/Trienes","1,3-Cyclopentadiene","542-92-7","C1C=CC=C1","C5H6",66.101140000000001,103.5,"58_ASTM, converted",218,"58_ASTM",86.1,"58_ASTM",149,"58_ASTM",null,null,null,null,null,null,96.5,92.8,null,null,null,42,"59_CUR_FRA",-85,"19_SCI_SYR",429.6,28.4,"65_HUL_REI, average",414.5,27.4,"19_SCI_ACD",59.34,"65_HUL_REI",55.725999999999999,"19_SCI_ACD",40.200000000000003,"Calculated",804,"62_GIN_YAK, @20°C",null,null,null,34.9,3,"19_SPI_ACD",0,1.2,"insoluble","19_ILO",0.86,"19_SCI_ACD"]
[241,"Dienes/Cyclodienes/Trienes","2,3-Dimethyl-1,3-butadiene","513-81-5","CC(=C)C(=C)C","C6H10",82.143600000000006,99.2,"58_ASTM",201,"58_ASTM",83.4,"58_ASTM",155,"58_ASTM",null,null,null,null,null,null,102.6,95.8,null,null,null,68.599999999999994,"50_LEV_FAI",-76,"19_SCI_SYR",392,32.200000000000003,"87_STE_MAL, @288K",362.8,29.8,"19_SCI_ACD",null,null,19.998000000000001,"19_SCI_ACD",42.1,"Calculated",721.7,"53_HAT_JOU",null,null,null,17.8,3,"19_SPI_ACD",0,1.67,null,null,0.16,"19_SCI_ACD"]
[242,"Dienes/Cyclodienes/Trienes","3-Methyl-1,2-Pentadiene","7417-48-3","CCC(=C=C)C","C6H10",82.143600000000006,null,null,null,null,null,null,null,null,null,null,null,null,null,null,90.3,89.4,null,null,null,70.25,"56_BER, average",-100.41,"19_EPI, predicted",null,null,null,364,29.9,"19_SCI_ACD",null,null,19.065000000000001,"19_SCI_ACD",42.1,"Calculated",716,"56_BER, @20°C",null,null,null,9.8000000000000007,3,"19_SPI_ACD",0,1.67,null,null,0.13,"19_SCI_ACD"]
[243,"Dienes/Cyclodienes/Trienes","1,2-Hexadiene","592-44-9","CCCC=C=C","C6H10",82.143600000000006,null,null,null,null,null,null,null,null,null,null,null,null,null,null,77.5,81.599999999999994,null,null,null,74.7,"49_HEN_SHE, average",-91.43,"19_EPI, predicted",null,null,null,370.1,30.4,"19_SCI_ACD",null,null,14.798999999999999,"19_SCI_ACD",42.1,"Calculated",710.2,"49_HEN_SHE",null,null,null,10.5,3,"19_SPI_ACD",0,1.67,null,null,0.11,"19_SCI_ACD"]
[244,"Dienes/Cyclodienes/Trienes","1,5-Hexadiene","592-42-7","C=CCCC=C","C6H10",82.143600000000006,71.099999999999994,"58_ASTM",118,"58_ASTM",37.6,"58_ASTM",71,"58_ASTM",null,null,null,null,null,null,74.2,79.400000000000006,null,null,null,60,"88_WIN",-140.69999999999999,"19_SCI_SYR",371.3,30.5,"87_STE_MAL, @288K",350.6,28.8,"19_SCI_ACD",null,null,30.131,"19_SCI_ACD",42.1,"Calculated",686.3,"29_COR",null,null,null,19.899999999999999,3,"19_SPI_ACD",0,1.67,null,null,0.16,"19_SCI_ACD"]
[245,"Dienes/Cyclodienes/Trienes","2,3-Hexadiene","592-49-4","CCC=C=CC","C6H10",82.143600000000006,null,null,null,null,null,null,null,null,null,null,null,null,null,null,89.1,88.8,null,null,null,67.5,"35_RIS, average",-90.3,"19_EPI, predicted",null,null,null,361.6,29.7,"19_SCI_ACD",null,null,20.532,"19_SCI_ACD",42.1,"Calculated",680.4,"35_RIS, @20°C",null,null,null,10.6,3,"19_SPI_ACD",0,1.67,null,null,0.11,"19_SCI_ACD"]
[246,"Dienes/Cyclodienes/Trienes","2,4-Hexadiene","592-46-1","CC=CC=CC","C6H10",82.143600000000006,97.1,"58_ASTM",202,"58_ASTM",80.7,"58_ASTM",155,"58_ASTM",null,null,null,null,null,null,100.9,95,null,null,null,82,"88_WIN",-79,"19_SCI_SYR",null,null,null,373.7,30.7,"19_SCI_ACD",null,null,12.852,"19_SCI_ACD",42.1,"Calculated",718,"41_PRE, @21°C",null,null,null,20.8,3,"19_SPI_ACD",0,1.67,null,null,0.11,"19_SCI_ACD"]
[247,"Dienes/Cyclodienes/Trienes","1,3-Cyclohexadiene","592-57-4","C1CC=CC=C1","C6H8",80.127719999999997,74.8,"58_ASTM",201,"58_ASTM",53,"58_ASTM",140,"58_ASTM",null,null,null,null,null,null,92.8,90.8,null,null,null,77,"88_WIN",-89,"19_SCI_SYR",406.9,32.6,"87_STE_MAL, @322K",399.4,32,"19_SCI_ACD",null,null,7.4260000000000002,"19_SCI_ACD",40.700000000000003,"Calculated",844,"58_ERO_EME, @20°C",null,null,null,33,3,"19_SPI_ACD",0,1.33,"insoluble","19_ILO",0.35,"19_SCI_ACD"]
[248,"Dienes/Cyclodienes/Trienes","1,4-Cyclohexadiene","628-41-1","C1C=CCC=C1","C6H8",80.127719999999997,75.400000000000006,"58_ASTM",207,"58_ASTM",39.9,"58_ASTM",147,"58_ASTM",null,null,null,null,null,null,92.8,90.8,null,null,null,87,"09_KUE_OCO, average",-49.2,"19_SCI_SYR",424.3,34,"87_STE_MAL, @319K",389.4,31.2,"19_SCI_ACD",null,null,10.319000000000001,"19_SCI_ACD",40.700000000000003,"Calculated",857.3,"48_WIB_HAA, @20°C",null,null,null,33,3,"19_SPI_ACD",0,1.33,null,null,0.38,"19_SCI_ACD"]
[249,"Dienes/Cyclodienes/Trienes","2-Methyl-1,5-Hexadiene","4049-81-4","CC(=C)CCC=C","C7H12",96.170180000000002,null,null,null,null,null,null,null,null,null,null,null,null,null,null,74.5,79.599999999999994,null,null,null,92,"88_WIN",-128.80000000000001,"19_SCI_SYR",null,null,null,326.5,31.4,"19_SCI_ACD",null,null,9.7189999999999994,"19_SCI_ACD",42.2,"Calculated",723,"49_COL_LAG, @24°C",null,null,null,20.399999999999999,3,"19_SPI_ACD",0,1.71,null,null,6.4000000000000001E-2,"19_SCI_ACD"]
[250,"Dienes/Cyclodienes/Trienes","2-Methyl-2,4-Hexadiene","28823-41-8","CC=CC=C(C)C","C7H12",96.170180000000002,null,null,null,null,null,null,null,null,null,null,null,null,null,null,101,95,null,null,null,107,"42_ZIE_SPA",-74.2,"19_SCI_SYR",null,null,null,349.4,33.6,"19_SCI_ACD",null,null,3.56,"19_SCI_ACD",42.2,"Calculated",743.9,"42_ZIE_SPA, @20°C",null,null,null,21.2,3,"19_SPI_ACD",0,1.71,null,null,4.4999999999999998E-2,"19_SCI_ACD"]
[251,"Dienes/Cyclodienes/Trienes","1-Methyl-1,4-cyclohexadiene","4313-57-9","CC1=CCC=CC1","C7H10",94.154300000000006,75,"58_ASTM",196,"58_ASTM",42.1,"58_ASTM",132,"58_ASTM",null,null,null,null,null,null,92.1,90.4,null,null,null,117.5,"80_BAN_HAL, average",-61.86,"19_EPI, predicted",null,null,null,356.9,33.6,"19_SCI_ACD",null,null,3.5329999999999999,"19_SCI_ACD",41.1,"Calculated",837.9,"58_HUC_GRA, @20°C",null,null,null,26.6,3,"19_SPI_ACD",0,1.43,null,null,0.17,"19_SCI_ACD"]
[252,"Dienes/Cyclodienes/Trienes","2,5-Dimethyl-1,5-hexadiene","627-58-7","CC(=C)CCC(=C)C","C8H14",110.19676,90.2,"58_ASTM",145,"58_ASTM",65.5,"58_ASTM",112,"58_ASTM",null,null,null,null,null,null,74.7,79.7,null,null,null,114.3,"41_HEN_CHA",-75.599999999999994,"19_SCI_SYR",352.1,38.799999999999997,"87_STE_MAL, @345K",306.7,33.799999999999997,"19_SCI_ACD",null,null,3.24,"19_SCI_ACD",42.4,"Calculated",742.3,"41_HEN_CHA, @20°C",null,null,null,20.7,3,"19_SPI_ACD",0,1.75,null,null,2.3E-2,"19_SCI_ACD"]
[253,"Dienes/Cyclodienes/Trienes","2,5-Dimethyl-2,4-hexadiene","764-13-6","CC(=CC=C(C)C)C","C8H14",110.19676,94.3,"58_ASTM",187,"58_ASTM",78.900000000000006,"58_ASTM",152,"58_ASTM",12.68,"15_DAH_MAR",20.7,"15_DAH_MAR, converted from ID [**]",87.2,87.7,101.1,95.1,null,null,null,134.6,"27_PRE",14,"19_SCI_SYR",null,null,null,324,35.700000000000003,"19_SCI_ACD",null,null,1.327,"19_SCI_ACD",42.4,"Calculated",764.6,"27_PRE, @17.8°C",null,null,null,21.4,3,"19_SPI_ACD",0,1.75,null,null,1.7000000000000001E-2,"19_SCI_ACD"]
[254,"Dienes/Cyclodienes/Trienes","2,6-Octadiene","4974-27-0","CC=CCCC=CC","C8H14",110.19676,null,null,null,null,null,null,null,null,null,null,null,null,null,null,71.400000000000006,77.400000000000006,null,null,null,124.5,"57_MUL_ROS",-76,"19_SCI_SYR",null,null,null,314.89999999999998,34.700000000000003,"19_SCI_ACD",null,null,2.0529999999999999,"19_SCI_ACD",42.4,"Calculated",745,"19_SCI_ACD, @20°C",null,null,null,23.3,3,"19_SPI_ACD",0,1.75,null,null,1.4999999999999999E-2,"19_SCI_ACD"]
[255,"Dienes/Cyclodienes/Trienes","1,3,5,7-Cyclo-octatetraene","629-20-9","C1=CC=CC=CC=C1","C8H8",104.14912,null,null,154,"58_ASTM",null,null,84,"58_ASTM",null,null,null,null,null,null,104.4,96.6,null,null,null,142.5,"48_REP_SCH, average",-4.7,"19_SCI_SYR",421.5,43.9,"87_STE_MAL, @288K",347.6,36.200000000000003,"19_SCI_ACD",null,null,1.0189999999999999,"19_SCI_ACD",39.4,"Calculated",925,"12_WIL_WAS, @20°C",null,null,null,38,3,"19_SPI_ACD",0,1,null,null,0.12,"19_SCI_ACD"]
[256,"Dienes/Cyclodienes/Trienes","2,6-Dimethyl-1,5-Heptadiene","6709-39-3","CC(=CCCC(=C)C)C","C9H16",124.22333999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,73.099999999999994,78.7,null,null,null,141.9,"44_HEN_CHA",-70,"19_SCI_SYR",null,null,null,292.2,36.299999999999997,"19_SCI_ACD",null,null,0.98399999999999999,"19_SCI_ACD",42.5,"Calculated",756,"44_HEN_CHA, @20°C",null,null,null,22.1,3,"19_SPI_ACD",0,1.78,null,null,5.7999999999999996E-3,"19_SCI_ACD"]
[257,"Dienes/Cyclodienes/Trienes","3,7-Dimethyl-1,6-Octadiene","2436-90-0","CC(CCC=C(C)C)C=C","C10H18",138.24992,null,null,null,null,null,null,null,null,null,null,null,null,null,null,68.2,75.099999999999994,null,null,null,166,"08_TIF, average, @750 Torr",-66.099999999999994,"19_SCI_SYR",null,null,null,280.7,38.799999999999997,"19_SCI_ACD",null,null,0.29199999999999998,"19_SCI_ACD",42.6,"Calculated",758,"36_MAN_HAN, @20°C",null,null,null,23,3,"19_SPI_ACD",0,1.8,null,null,1E-3,"19_SCI_ACD"]
[258,"Dienes/Cyclodienes/Trienes"," 3,7-Dimethyl-1,3,6-Octatriene","13877-91-3","CC(=CCC=C(C)C=C)C","C10H16",136.23403999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,90.2,89.4,null,null,null,175.2,"19_SCI_ACD, ±10",-64.069999999999993,"19_EPI, predicted",null,null,null,289.89999999999998,39.5,"19_SCI_ACD",null,null,0.20799999999999999,"19_SCI_ACD",41.8,"Calculated",776,"19_SCI_ACD, @20°C",null,null,null,23.3,3,"19_SPI_ACD",0,1.6,null,null,2.7000000000000001E-3,"19_SCI_ACD"]
[259,"Dienes/Cyclodienes/Trienes","Dicyclopentadiene","77-73-6"," C1C=CC2C1C3CC2C=C3 ","C10H12",132.20228,107.4,"58_ASTM, converted",229,"58_ASTM",95.9,"58_ASTM",167,"58_ASTM",null,null,null,null,null,null,77.400000000000006,81.599999999999994,null,null,null,170,"08_BLA_SOT",-1,"19_SCI_SYR",329.8,43.6,"87_STE_MAL, @365K",295,39,"19_SCI_ACD",0.18,"19_ILO, @20°C",0.26500000000000001,"19_SCI_ACD",40.200000000000003,"Calculated",982,"63_KOL_FOR, @20°C",null,null,null,41.9,3,"19_SPI_ACD",0,1.2,"insoluble","19_ILO",7.3999999999999996E-2,"19_SCI_ACD"]
[260,"Dienes/Cyclodienes/Trienes","4-Ethynyl-4-vinyl-1,6-heptadiene","19781-40-9 ","C=CCC(CC=C)(C=C)C#C","C11H14",146.22886,null,null,null,null,null,null,null,null,null,null,null,null,null,null,88.1,88.2,null,null,null,184.7,"19_SCI_ACD, ±9",-15.64,"19_EPI, predicted",null,null,null,276.3,40.4,"19_SCI_ACD",null,null,0.13200000000000001,"19_SCI_ACD",40.5,"Calculated",816,"19_SCI_ACD, @20°C",null,null,null,27.6,3,"19_SPI_ACD",0,1.27,null,null,0.44,"19_SCI_ACD"]
[261,"Aromatics","Benzene","71-43-2","C1=CC=CC=C1","C6H6",78.111840000000001,120,"19_COO, >",98,"58_ASTM",115,"58_ASTM, converted",90,"58_ASTM",null,null,14.3,"87_RYA_STA",103.2,96.1,116.5,101.9,118.1,114.2,9.3000000000000007,80.099999999999994,"08_SOR_ATZ",5.5,"19_SCI_SYR",434,33.9,"71_WIL_ZWO",393,30.7,"19_SCI_ACD",10,"19_ILO, @20°C",13.465,"19_SCI_ACD",39.4,"Calculated",873.6,"07_MAR_PIR",0.60399999999999998,0.69110000000000005,"14_HAY",28.9,3,"19_SPI_ACD",0,1,1.8,"19_ILO, @20°C",0.94,"19_SCI_ACD"]
[262,"Aromatics","Toluene","108-88-3","CC1=CC=CC=C1","C7H8",92.138419999999996,120.1,"58_ASTM, converted",124,"58_ASTM",103.5,"58_ASTM, converted",112,"58_ASTM",null,null,6,"16_JAM_NAS",118.8,102.9,116.3,101.8,116.5,104.1,8.5,111,"08_WAL_ALB",-94.9,"19_SCI_SYR",412.4,38,"71_WIL_ZWO",363.6,33.5,"19_SCI_ACD",3.8,"19_ILO",3.6930000000000001,"19_SCI_ACD",40,"Calculated",862.3,"06_ALI_NAI",0.56000000000000005,0.64970000000000006,"15_HAY",28.8,3,"19_SPI_ACD",0,1.1399999999999999,0.52600000000000002,"19_HMDB",0.32,"19_SCI_ACD"]
[263,"Aromatics","1,2-Dimethylbenzene","95-47-6","CC1=C(C)C=CC=C1","C8H10",106.16500000000001,null,null,120,"58_ASTM",100,"58_ASTM",102,"58_ASTM",null,null,8.3000000000000007,"16_JAM_NAS",115.5,101.5,116.1,101.7,106.2,99.8,7,144.5,"09_YAN_WAN",-25.2,"19_SCI_SYR",404.1,42.9,"95_CHI_HOS",341,36.200000000000003,"19_SCI_ACD",0.7,"19_ILO, @20°C",0.79900000000000004,"19_SCI_ACD",40.4,"Calculated",875.7,"06_ALI_NAI",0.76,0.86760000000000004,"15_HAY",28.8,3,"19_SPI_ACD",0,1.25,0.18,"10_YAL_HE",0.12,"19_SCI_ACD"]
[264,"Aromatics","1,3-Dimethylbenzene","108-38-3","CC1=CC(=CC=C1)C","C8H10",106.16500000000001,117.5,"58_ASTM, converted",145,"58_ASTM",115,"58_ASTM, converted",124,"58_ASTM",null,null,7,"16_JAM_NAS",117.5,102.3,116.1,101.7,115.8,112.7,7,139.1,"08_ZUR_THA",-47.8,"19_SCI_SYR",402.2,42.7,"71_WIL_ZWO",336.3,35.700000000000003,"19_SCI_ACD",0.8,"19_ILO, @20°C",1.0149999999999999,"19_SCI_ACD",40.4,"Calculated",859.9,"06_ALI_NAI",0.58099999999999996,0.67559999999999998,"15_HAY",28.8,3,"19_SPI_ACD",0,1.25,0.16,"10_YAL_HE",9.9000000000000005E-2,"19_SCI_ACD"]
[265,"Aromatics","1,4-Dimethylbenzene","106-42-3","CC1=CC=C(C)C=C1","C8H10",106.16500000000001,116.4,"58_ASTM, converted",146,"58_ASTM",109.6,"58_ASTM, converted",126,"58_ASTM",null,null,6.2,"16_JAM_NAS",118.6,102.8,116.1,101.7,115.8,112.7,7,138,"06_HAA_HAN",13.2,"19_SCI_SYR",398.4,42.3,"95_CHI_HOS",336.3,35.700000000000003,"19_SCI_ACD",0.9,"19_ILO, @20°C",1.0589999999999999,"19_SCI_ACD",40.4,"Calculated",856.7,"11_SAS_PAT",0.60299999999999998,0.7036,"15_HAY",28.8,3,"19_SPI_ACD",0,1.25,0.16500000000000001,"10_YAL_HE",0.1,"19_SCI_ACD"]
[266,"Aromatics","Ethylbenzene","100-41-4","CCC1=CC=CC=C1","C8H10",106.16500000000001,107.4,"58_ASTM, converted",124,"58_ASTM",97.9,"58_ASTM",107,"58_ASTM",null,null,6.3,"16_JAM_NAS",118.4,102.7,110.1,99.2,112,97.8,10.7,136,"06_ADA_MIT",-94.9,"19_SCI_SYR",398.4,42.3,"71_WIL_ZWO",335.3,35.6,"19_SCI_ACD",0.9,"19_ILO, @20°C",1.228,"19_SCI_ACD",40.4,"Calculated",862.6,"07_MAR_PIR",null,0.6,"19_ILO",29.1,3,"19_SPI_ACD",0,1.25,0.15,"19_ILO, @20°C",0.11,"19_SCI_ACD"]
[267,"Aromatics","Ethenylbenzene","100-42-5","C=CC1=CC=CC=C1","C8H8",104.14912,115.5,"58_ASTM, converted, >",167,"58_ASTM",102.5,"58_ASTM, converted",142,"58_ASTM",null,null,null,null,null,null,117.4,102.3,111.1,102.3,11.3,145.19999999999999,"08_ZUR_THA",-31,"19_SCI_SYR",414.8,43.2,"39_PAT_SCH",352.4,36.700000000000003,"19_SCI_ACD",0.67,"19_ILO, @20°C",0.82799999999999996,"19_SCI_ACD",39.4,"Calculated",909,"10_ASN_KHA",0.69599999999999995,0.76570000000000005,"86_RID_BUN",31,3,"19_SPI_ACD",0,1,0.3,"19_ILO, @20°C",0.3,"19_SCI_ACD"]
[268,"Aromatics","1,2,3-Trimethylbenzene","526-73-8","CC1=C(C(=CC=C1)C)C","C9H12",120.19158,105.3,"58_ASTM, converted",118,"58_ASTM",100.8,"58_ASTM, converted",104,"58_ASTM",null,null,10.1,"16_JAM_NAS",112.2,100.1,115.8,101.6,104,100.7,5.4,176.2,"40_SMI_SPI",-25.4,"19_SCI_SYR",407.7,49,"94_RUZ_ZAB",329.5,39.6,"19_SCI_ACD",0.18,"19_ILO, @20°C",0.193,"19_SCI_ACD",40.700000000000003,"Calculated",890.6,"40_SMI_SPI",null,null,null,28.8,3,"19_SPI_ACD",0,1.33,7.5200000000000003E-2,"03_YAL_HE",3.7999999999999999E-2,"19_SCI_ACD"]
[269,"Aromatics","1,2,4-Trimethylbenzene","95-63-6","CC1=CC(=C(C=C1)C)C","C9H12",120.19158,110.5,"58_ASTM, converted",148,"58_ASTM",108,"58_ASTM, converted",124,"58_ASTM",67.14,"15_DAH_MAR",8.9,"15_DAH_MAR, converted from ID [**]",114.4,101,115.8,101.6,107.2,108.1,5.4,169.3,"10_ARA_FON",-43.8,"19_SCI_SYR",399.4,48,"94_RUZ_ZAB",325.3,39.1,"19_SCI_ACD",null,null,0.25600000000000001,"19_SCI_ACD",40.700000000000003,"Calculated",871.71,"07_HE_JIA",null,null,null,28.8,3,"19_SPI_ACD",0,1.33,5.7000000000000002E-2,"19_HMDB",3.2000000000000001E-2,"19_SCI_ACD"]
[270,"Aromatics","1,3,5-Trimethylbenzene","108-67-8","CC1=CC(=CC(=C1)C)C","C9H12",120.19158,120.3,"58_ASTM, converted, >",170,"58_ASTM",120.3,"58_ASTM, converted, >",136,"58_ASTM",null,null,8,"16_JAM_NAS",116,101.7,115.8,101.6,116.6,120,5.4,165,"10_ARA_FON",-44.7,"19_SCI_SYR",396,47.6,"94_RUZ_ZAB",322,38.700000000000003,"19_SCI_ACD",0.25,"19_ILO, @20°C",0.309,"19_SCI_ACD",40.700000000000003,"Calculated",861.1,"10_GON_GON",null,0.84299999999999997,"19_SIG, @20°C",28.8,3,"19_SPI_ACD",0,1.33,0.02,"19_GES",2.5000000000000001E-2,"19_SCI_ACD"]
[271,"Aromatics","n-Propylbenzene","103-65-1","CCCC1=CC=CC=C1","C9H12",120.19158,111,"58_ASTM, converted",127,"58_ASTM",98.7,"58_ASTM",129,"58_ASTM",null,null,null,null,null,null,103.3,96.1,108.4,98.2,12.5,160,"88_WIN",-99.5,"19_SCI_SYR",384.4,46.2,"94_RUZ_ZAB",317,38.1,"19_SCI_ACD",0.45600000000000002,"89_DAU_DAN",0.41199999999999998,"19_SCI_ACD",40.700000000000003,"Calculated",858.1,"07_MAR_PIR",null,null,null,29.6,3,"19_SPI_ACD",0,1.33,2.3400000000000001E-2,"82_TEW_MIL",3.1E-2,"19_SCI_ACD"]
[272,"Aromatics","iso-Propylbenzene","98-82-8","CC(C)C1=CC=CC=C1","C9H12",120.19158,113.1,"58_ASTM, converted",132,"58_ASTM",99.3,"58_ASTM",124,"58_ASTM",null,null,null,null,null,null,115.3,101.4,110.8,98.6,11.7,152.4,"04_KHA_SHO",-96,"19_SCI_SYR",375.2,45.1,"94_RUZ_ZAB",310.3,37.299999999999997,"19_SCI_ACD",0.42699999999999999,"19_ILO, @20°C",0.59699999999999998,"19_SCI_ACD",40.700000000000003,"Calculated",856.6,"07_MAR_PIR",null,0.85,"19_ILO",28.5,3,"19_SPI_ACD",0,1.33,6.13E-2,"19_HMDB",4.2999999999999997E-2,"19_SCI_ACD"]
[273,"Aromatics","1-Methyl-2-ethylbenzene","611-14-3","CCC1=CC=CC=C1C","C9H12",120.19158,102.5,"58_ASTM, converted",126,"58_ASTM",92.1,"58_ASTM",112,"58_ASTM",null,null,null,null,null,null,109.6,99,103.9,91.8,10.4,165.2,"11_ALO_CER",-80.8,"19_SCI_SYR",390.2,46.9,"94_RUZ_ZAB",319.5,38.4,"19_SCI_ACD",null,null,0.34899999999999998,"19_SCI_ACD",40.700000000000003,"Calculated",880.8,"46_HIR_FAU",null,null,null,29,3,"19_SPI_ACD",0,1.33,null,null,3.5000000000000003E-2,"19_SCI_ACD"]
[274,"Aromatics","1-Methyl-3-ethylbenzene","620-14-4","CCC1=CC=CC(=C1)C","C9H12",120.19158,112.1,"58_ASTM, converted",162,"58_ASTM",100,"58_ASTM",138,"58_ASTM",null,null,null,null,null,null,109.6,99,112.9,98.2,10.4,161,"10_ARA_FON",-95.5,"19_SCI_SYR",387.7,46.6,"94_RUZ_ZAB",317,38.1,"19_SCI_ACD",null,null,0.40100000000000002,"19_SCI_ACD",40.700000000000003,"Calculated",862.3,"54_CAR_EAS",null,null,null,29,3,"19_SPI_ACD",0,1.33,null,null,2.9000000000000001E-2,"19_SCI_ACD"]
[275,"Aromatics","1-Methyl-4-ethylbenzene","622-96-8","CCC1=CC=C(C=C1)C","C9H12",120.19158,null,null,155,"58_ASTM",97,"58_ASTM",116,"58_ASTM",null,null,null,null,null,null,109.6,99,112.9,98.2,10.4,162,"51_KUT_NIC",-62.3,"19_SCI_SYR",386.9,46.5,"94_RUZ_ZAB",317.8,38.200000000000003,"19_SCI_ACD",null,null,0.39100000000000001,"19_SCI_ACD",40.700000000000003,"Calculated",860.9,"51_KUT_NIC",null,null,null,29,3,"19_SPI_ACD",0,1.33,null,null,0.03,"19_SCI_ACD"]
[276,"Aromatics","Indane (hydrindene)","496-11-7","C1CC2=CC=CC=C2C1","C9H10",118.17570000000001,104.4,"58_ASTM, converted",161,"58_ASTM",89.8,"58_ASTM",140,"58_ASTM",null,null,8.6,"16_JAM_NAS",115,101.3,111.5,99.8,104,89.3,12.1,177,"63_BLA_SCH",-51.4,"19_SCI_SYR",414.6,49,"81_HOS_SCO",335.1,39.6,"19_SCI_ACD",null,null,0.19600000000000001,"19_SCI_ACD",39.799999999999997,"Calculated",946,"54_CAR_EAS",null,null,null,37.6,3,"19_SPI_ACD",0,1.1100000000000001,null,null,0.18,"19_SCI_ACD"]
[277,"Aromatics","cis-1-Propenylbenzene","766-90-5","CC=CC1=CC=CC=C1","C9H10",118.17570000000001,105.3,"58_ASTM, converted",146,"58_ASTM",91.7,"58_ASTM",139,"58_ASTM",null,null,null,null,null,null,117.1,102.1,103.9,91.5,12.6,167,"89_BRU_SHO",-35.619999999999997,"19_EPI, predicted",379.1,44.8,"87_STE_MAL, @363K",327.5,38.700000000000003,"19_SCI_ACD",null,null,0.29899999999999999,"19_SCI_ACD",39.799999999999997,"Calculated",910.7,"53_MIX_HEC",null,null,null,32,3,"19_SPI_ACD",0,1.1100000000000001,null,null,0.09,"19_SCI_ACD"]
[278,"Aromatics","trans-1-Propenylbenzene","873-66-5","CC=CC1=CC=CC=C1","C9H10",118.17570000000001,104.4,"58_ASTM, converted",152,"58_ASTM",92.1,"58_ASTM",136,"58_ASTM",null,null,null,null,null,null,117.1,102.1,103.9,91.5,12.6,176,"55_OVE_TAN",-29.3,"19_SCI_SYR",392.6,46.4,"87_STE_MAL, @306K",327.5,38.700000000000003,"19_SCI_ACD",0.15,"19_ILO",0.29899999999999999,"19_SCI_ACD",39.799999999999997,"Calculated",915.5,"55_OVE_TAN",null,null,null,32,3,"19_SPI_ACD",0,1.1100000000000001,0.14000000000000001,"19_ILO",0.09,"19_SCI_ACD"]
[279,"Aromatics","Allylbenzene","300-57-2","C=CCC1=CC=CC=C1","C9H10",118.17570000000001,102.5,"58_ASTM, converted",145,"58_ASTM",90.9,"58_ASTM",123,"58_ASTM",null,null,null,null,null,null,112.1,100.1,105.3,90.7,11.4,156,"81_KAB_SUM",-40,"19_SCI_SYR",391.8,46.3,"99_VER, average",319.89999999999998,37.799999999999997,"19_SCI_ACD",null,null,0.47899999999999998,"19_SCI_ACD",39.799999999999997,"Calculated",923.7,"53_HIL_HAY, @20°C",null,null,null,29.8,3,"19_SPI_ACD",0,1.1100000000000001,null,null,0.12,"19_SCI_ACD"]
[280,"Aromatics","2-Phenylpropene","98-83-9","CC(=C)C1=CC=CC=C1","C9H10",118.17570000000001,113.1,"58_ASTM, converted",180,"58_ASTM",101.3,"58_ASTM, converted",150,"58_ASTM",null,null,null,null,null,null,117.4,102.3,111.2,101.5,12.2,165,"50_BRA_TIM",-23.2,"19_SCI_SYR",413.8,48.9,"99_VER, average",324.10000000000002,38.299999999999997,"19_SCI_ACD",0.3,"19_ILO, @20°C",0.377,"19_SCI_ACD",39.799999999999997,"Calculated",909.5,"56_NIC_MOD",0.94,1.0329999999999999,"97_LEW, @20°C",28.5,3,"19_SPI_ACD",0,1.1100000000000001,0.12,"19_ILO, @20°C",0.11,"19_SCI_ACD"]
[281,"Aromatics","Indene (benzocyclopentadiene)","95-13-6","C1C=CC2=CC=CC=C21","C9H8",116.15982,113.7,"58_ASTM, converted",164,"58_ASTM",106.7,"58_ASTM, converted",141,"58_ASTM",null,null,null,null,null,null,115.5,101.5,112.2,106.4,8.5,182,"10_ARA_FON",-1.8,"19_SCI_SYR",375.3,43.6,"87_STE_MAL, @304K",345.2,40.1,"19_SCI_ACD",0.14699999999999999,"89_DAU_DAN",0.153,"19_SCI_ACD",38.9,"Calculated",998,"44_SCH, @20°C",null,null,null,42.1,3,"19_SPI_ACD",0,0.89,"insoluble","19_NIO",0.28000000000000003,"19_SCI_ACD"]
[282,"Aromatics","n-Butylbenzene","104-51-8","CCCCC1=CC=CC=C1","C10H14",134.21816000000001,104.4,"58_ASTM, converted",114,"58_ASTM",95.3,"58_ASTM",116,"58_ASTM",29.37,"15_DAH_MAR",13,"15_DAH_MAR, converted from ID [**]",106.3,97.5,95.8,92.4,104.4,95.5,11.2,184,"06_KAL_JUS",-87.9,"19_SCI_SYR",378.5,50.8,"94_RUZ_ZAB",289.8,38.9,"19_SCI_ACD",null,null,0.14000000000000001,"19_SCI_ACD",41,"Calculated",855.9,"07_MAR_PIR",0.95,1.1097999999999999,"00_LID",30,3,"19_SPI_ACD",0,1.4,1.18E-2,"03_YAL_HE",8.0999999999999996E-3,"19_SCI_ACD"]
[283,"Aromatics","iso-Butylbenzene","538-93-2","CC(C)CC1=CC=CC=C1","C10H14",134.21816000000001,111.4,"58_ASTM, converted",122,"58_ASTM",98,"58_ASTM",118,"58_ASTM",null,null,null,null,null,null,108.1,98.3,107.8,97,12.9,172.8,"10_BOG_VIL",-51.4,"19_SCI_SYR",357.6,48,"94_RUZ_ZAB",294.3,39.5,"19_SCI_ACD",null,null,0.20699999999999999,"19_SCI_ACD",41,"Calculated",849,"06_WIT_KOE",null,null,null,28.9,3,"19_SPI_ACD",0,1.4,null,null,1.0999999999999999E-2,"19_SCI_ACD"]
[284,"Aromatics","sec-Butylbenzene","135-98-8","CCC(C)C1=CC=CC=C1","C10H14",134.21816000000001,106.7,"58_ASTM, converted",116,"58_ASTM",95.7,"58_ASTM",116,"58_ASTM",null,null,null,null,null,null,108.1,98.3,107.5,95.6,12.6,173.3,"49_BIR_DEA",-82.7,"19_SCI_SYR",358.4,48.1,"94_RUZ_ZAB",292.8,39.299999999999997,"19_SCI_ACD",0.23300000000000001,"94_YAW",0.22700000000000001,"19_SCI_ACD",41,"Calculated",859.8,"57_NEN_IOA",null,null,null,29,3,"19_SPI_ACD",0,1.4,1.7600000000000001E-2,"03_YAL_HE",1.0999999999999999E-2,"19_SCI_ACD"]
[285,"Aromatics","tert-Butylbenzene","98-06-6","CC(C)(C)C1=CC=CC=C1","C10H14",134.21816000000001,115.5,"58_ASTM, converted, >",138,"58_ASTM",107.4,"58_ASTM, converted",127,"58_ASTM",null,null,null,null,null,null,118.7,102.9,111.7,107.8,9,169.5,"49_BIR_DEA",-57.8,"19_SCI_SYR",354.6,47.6,"94_RUZ_ZAB",289.10000000000002,38.799999999999997,"19_SCI_ACD",0.22,"19_GES, @20°C",0.29499999999999998,"19_SCI_ACD",41,"Calculated",862.3,"07_MAR_PIR",1.1499999999999999,1.3340000000000001,"19_GES, @20°C",26.8,3,"19_SPI_ACD",0,1.4,2.9499999999999998E-2,"92_YAL_DAN",1.2999999999999999E-2,"19_SCI_ACD"]
[286,"Aromatics","1,3-Diethylbenzene","141-93-5","CCC1=CC(=CC=C1)CC","C10H14",134.21816000000001,115.5,"58_ASTM, converted, >",155,"58_ASTM",97,"58_ASTM",144,"58_ASTM",null,null,null,null,null,null,102.5,95.7,109.6,97.6,12.6,181.25,"49_BIR_DEA",-83.9,"19_SCI_SYR",391.2,52.5,"71_WIL_ZWO",298.8,40.1,"19_SCI_ACD",0.16,"89_DAU_DAN",0.153,"19_SCI_ACD",41,"Calculated",859.7,"27_COP_REI",null,null,null,29.2,3,"19_SPI_ACD",0,1.4,2.4E-2,"92_CIT",7.4000000000000003E-3,"19_SCI_ACD"]
[287,"Aromatics","1,4-Diethylbenzene","105-05-5","CCC1=CC=C(C=C1)CC","C10H14",134.21816000000001,106,"58_ASTM, converted",151,"58_ASTM",96.4,"58_ASTM",138,"58_ASTM",null,null,null,null,null,null,102.5,95.7,109.6,97.6,12.6,183.6,"49_BIR_DEA",-42.83,"19_SCI_SYR",391.2,52.5,"71_WIL_ZWO",299.5,40.200000000000003,"19_SCI_ACD",0.13700000000000001,"89_DAU_DAN",0.14299999999999999,"19_SCI_ACD",41,"Calculated",861.9,"49_BIR_DEA, @20°C",null,null,null,29.2,3,"19_SPI_ACD",0,1.4,2.4799999999999999E-2,"92_YAL_DAN",7.7000000000000002E-3,"19_SCI_ACD"]
[288,"Aromatics","1,2-Dimethyl-3-ethylbenzene","933-98-2","CCC1=CC=CC(=C1C)C","C10H14",134.21816000000001,104.4,"58_ASTM, converted",130,"58_ASTM",91.9,"58_ASTM",119,"58_ASTM",null,null,null,null,null,null,109,98.7,102.2,91.7,9.3000000000000007,193.8,"49_BIR_DEA",-49.5,"19_SCI_SYR",409,54.9,"71_WIL_ZWO",306.2,41.1,"19_SCI_ACD",null,null,9.2999999999999999E-2,"19_SCI_ACD",41,"Calculated",892,"49_BIR_DEA, @20°C",null,null,null,29,3,"19_SPI_ACD",0,1.4,null,null,9.7999999999999997E-3,"19_SCI_ACD"]
[289,"Aromatics","1,3-Dimethyl-4-ethylbenzene","874-41-9","CCC1=C(C)C=C(C)C=C1","C10H14",134.21816000000001,106,"58_ASTM, converted",144,"58_ASTM",95.9,"58_ASTM",121,"58_ASTM",null,null,null,null,null,null,109,98.7,105,95.3,9.3000000000000007,188.45,"49_BIR_DEA",-62.9,"19_SCI_SYR",397.1,53.3,"71_WIL_ZWO",304.7,40.9,"19_SCI_ACD",null,null,0.113,"19_SCI_ACD",41,"Calculated",875.9,"49_BIR_DEA, @20°C",null,null,null,29,3,"19_SPI_ACD",0,1.4,null,null,8.5000000000000006E-3,"19_SCI_ACD"]
[290,"Aromatics","1,3-Dimethyl-5-ethylbenzene","934-74-7","CCC1=CC(=CC(=C1)C)C","C10H14",134.21816000000001,114.8,"58_ASTM, converted",162,"58_ASTM",102.5,"58_ASTM, converted",144,"58_ASTM",null,null,null,null,null,null,109,98.7,114.1,102.4,9.3000000000000007,183.65,"49_BIR_DEA",-84.3,"19_SCI_SYR",390.4,52.4,"71_WIL_ZWO",301,40.4,"19_SCI_ACD",null,null,0.13300000000000001,"19_SCI_ACD",41,"Calculated",864.4,"49_BIR_DEA, @20°C",null,null,null,29,3,"19_SPI_ACD",0,1.4,null,null,6.6E-3,"19_SCI_ACD"]
[291,"Aromatics","1,4-Dimethyl-2-ethylbenzene","1758-88-9","CCC1=C(C=CC(=C1)C)C","C10H14",134.21816000000001,106,"58_ASTM, converted",140,"58_ASTM",96,"58_ASTM",122,"58_ASTM",null,null,null,null,null,null,109,98.7,105,95.3,9.3000000000000007,186.45,"49_BIR_DEA",-53.7,"19_SCI_SYR",391.9,52.6,"71_WIL_ZWO",301.7,40.5,"19_SCI_ACD",null,null,0.121,"19_SCI_ACD",41,"Calculated",877.7,"49_BIR_DEA, @20°C",null,null,null,29,3,"19_SPI_ACD",0,1.4,null,null,8.5000000000000006E-3,"19_SCI_ACD"]
[292,"Aromatics","1-Methyl-2-n-propylbenzene","1074-17-5","CCCC1=CC=CC=C1C","C10H14",134.21816000000001,103.5,"58_ASTM, converted",119,"58_ASTM",92.2,"58_ASTM",111,"58_ASTM",null,null,null,null,null,null,102.5,95.7,101.9,91.1,12.6,184.75,"49_BIR_DEA",-60.3,"19_SCI_SYR",392.6,52.7,"71_WIL_ZWO",301.7,40.5,"19_SCI_ACD",null,null,0.121,"19_SCI_ACD",41,"Calculated",874.4,"49_BIR_DEA, @20°C",null,null,null,29.5,3,"19_SPI_ACD",0,1.4,null,null,8.9999999999999993E-3,"19_SCI_ACD"]
[293,"Aromatics","1-Methyl-3-n-propylbenzene","1074-43-7","CCCC1=CC=CC(=C1)C","C10H14",134.21816000000001,112.1,"58_ASTM, converted",148,"58_ASTM",100.5,"58_ASTM, converted",134,"58_ASTM",null,null,null,null,null,null,102.5,95.7,109.6,97.6,12.6,181.75,"49_BIR_DEA",-82.5,"19_SCI_SYR",388.2,52.1,"71_WIL_ZWO",300.3,40.299999999999997,"19_SCI_ACD",null,null,0.13900000000000001,"19_SCI_ACD",41,"Calculated",861,"49_BIR_DEA, @20°C",null,null,null,29.5,3,"19_SPI_ACD",0,1.4,null,null,7.4000000000000003E-3,"19_SCI_ACD"]
[294,"Aromatics","1-Methyl-4-n-propylbenzene","1074-55-1","CCCC1=CC=C(C=C1)C","C10H14",134.21816000000001,null,null,152,"58_ASTM",null,null,139,"58_ASTM",null,null,null,null,null,null,102.5,95.7,109.6,97.6,12.6,183.1,"49_BIR_DEA",-63.6,"19_SCI_SYR",386.7,51.9,"71_WIL_ZWO",300.3,40.299999999999997,"19_SCI_ACD",null,null,0.13500000000000001,"19_SCI_ACD",41,"Calculated",858,"28_IPA_ORL",null,null,null,29.5,3,"19_SPI_ACD",0,1.4,null,null,7.7000000000000002E-3,"19_SCI_ACD"]
[295,"Aromatics","1-Methyl-2-isopropylbenzene","527-84-4","CC1=CC=CC=C1C(C)C","C10H14",134.21816000000001,106,"58_ASTM, converted",115,"58_ASTM",96,"58_ASTM",106,"58_ASTM",null,null,null,null,null,null,115,101.3,104,95.9,10.3,178.35,"49_BIR_DEA",-71.5,"19_SCI_SYR",377,50.6,"71_WIL_ZWO",295.8,39.700000000000003,"19_SCI_ACD",0.2,"89_DAU_DAN",0.18099999999999999,"19_SCI_ACD",41,"Calculated",876.6,"49_BIR_DEA, @20°C",null,null,null,28.5,3,"19_SPI_ACD",0,1.4,2.3300000000000001E-2,"19_HMDB",1.6E-2,"19_SCI_ACD"]
[296,"Aromatics","1-Methyl-3-isopropylbenzene","535-77-3","CC1=CC(=CC=C1)C(C)C","C10H14",134.21816000000001,null,null,154,"58_ASTM",null,null,136,"58_ASTM",null,null,null,null,null,null,115,101.3,110.7,97.2,10.3,175.2,"49_BIR_DEA",-63.7,"19_SCI_SYR",372.5,50,"71_WIL_ZWO",293.60000000000002,39.4,"19_SCI_ACD",0.23,"89_DAU_DAN",0.20899999999999999,"19_SCI_ACD",41,"Calculated",861,"49_BIR_DEA, @20°C",null,null,null,28.5,3,"19_SPI_ACD",0,1.4,4.2500000000000003E-2,"19_HMDB",8.8999999999999999E-3,"19_SCI_ACD"]
[297,"Aromatics","1-Methyl-4-isopropylbenzene","99-87-6","CC1=CC=C(C=C1)C(C)C","C10H14",134.21816000000001,110.5,"58_ASTM, converted",150,"58_ASTM",97.7,"58_ASTM",132,"58_ASTM",null,null,null,null,null,null,115,101.3,110.7,97.2,10.3,177.25,"49_BIR_DEA",-68.900000000000006,"19_SCI_SYR",364.3,48.9,"94_RUZ_ZAB",292.8,39.299999999999997,"19_SCI_ACD",0.2,"89_DAU_DAN",0.22,"19_SCI_ACD",41,"Calculated",862,"51_BAR_BUC",null,null,null,28.5,3,"19_SPI_ACD",0,1.4,2.3400000000000001E-2,"19_HMDB",1.2999999999999999E-2,"19_SCI_ACD"]
[298,"Aromatics","1,2,3,4-Tetramethylbenzene","488-23-3","CC1=C(C(=C(C=C1)C)C)C","C10H14",134.21816000000001,105.3,"58_ASTM, converted",146,"58_ASTM",100.3,"58_ASTM, converted",123,"58_ASTM",null,null,null,null,null,null,115.5,101.5,103.4,100.7,4.3,205.1,"49_BIR_DEA",-6.2,"19_SCI_SYR",402.3,54,"94_RUZ_ZAB",314.39999999999998,42.2,"19_SCI_ACD",null,null,5.0999999999999997E-2,"19_SCI_ACD",41,"Calculated",904.6,"49_BIR_DEA, @20°C",null,null,null,28.8,3,"19_SPI_ACD",0,1.4,null,null,1.0999999999999999E-2,"19_SCI_ACD"]
[299,"Aromatics","1,2,3,5-Tetramethylbenzene","527-53-7","CC1=CC(=C(C(=C1)C)C)C","C10H14",134.21816000000001,null,null,154,"58_ASTM",102.5,"58_ASTM, converted",128,"58_ASTM",null,null,null,null,null,null,115.5,101.5,105.1,102.4,4.3,198.15,"49_BIR_DEA",-23.7,"19_SCI_SYR",396.4,53.2,"94_RUZ_ZAB",311.39999999999998,41.8,"19_SCI_ACD",null,null,6.5000000000000002E-2,"19_SCI_ACD",41,"Calculated",890.4,"49_BIR_DEA, @20°C",null,null,null,28.8,3,"19_SPI_ACD",0,1.4,null,null,9.1000000000000004E-3,"19_SCI_ACD"]
[300,"Aromatics","1,2,4,5-Tetramethylbenzene","95-93-2","CC1=CC(=C(C=C1C)C)C","C10H14",134.21816000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,115.5,101.5,107.5,112.3,4.3,196.85,"49_BIR_DEA",79.3,"19_SCI_SYR",368.1,49.4,"87_STE_MAL, @368K",306.2,41.1,"19_SCI_ACD",null,null,9.2999999999999999E-2,"19_SCI_ACD",41,"Calculated",868,"19_SCI_ACD, @20°C",null,null,null,28.8,3,"19_SPI_ACD",0,1.4,null,null,9.7000000000000003E-3,"19_SCI_ACD"]
[301,"Aromatics","1-Ethenyl-2-Ethylbenzene","7564-63-8","CCC1=CC=CC=C1C=C","C10H12",132.20228,null,null,null,null,null,null,null,null,null,null,null,null,null,null,111.7,99.9,96.8,85.7,11.4,187.3,"19_SCI_SYR",-75.5,"19_SCI_SYR",350.2,46.3,"87_STE_MAL, @378K",307.10000000000002,40.6,"19_SCI_ACD",null,null,0.11700000000000001,"19_SCI_ACD",40.200000000000003,"Calculated",911.4,"36_FRI_BES, @22°C",null,null,null,30.7,3,"19_SPI_ACD",0,1.2,null,null,2.1999999999999999E-2,"19_SCI_ACD"]
[302,"Aromatics","1-Ethenyl-3-Ethylbenzene","7525-62-4","CCC1=CC=CC(=C1)C=C","C10H12",132.20228,null,null,null,null,null,null,null,null,null,null,null,null,null,null,111.7,99.9,107,93.4,11.4,190,"19_SCI_SYR",-101,"19_SCI_SYR",375.2,49.6,"87_STE_MAL, @358K",309.39999999999998,40.9,"19_SCI_ACD",null,null,0.10199999999999999,"19_SCI_ACD",40.200000000000003,"Calculated",892,"19_SCI_ACD, @20°C",null,null,null,30.7,3,"19_SPI_ACD",0,1.2,null,null,2.1999999999999999E-2,"19_SCI_ACD"]
[303,"Aromatics","1-Ethenyl-4-Ethylbenzene","3454-07-07","CCC1=CC=C(C=C1)C=C","C10H12",132.20228,null,null,null,null,null,null,null,null,null,null,null,null,null,null,111.7,99.9,107,93.4,11.4,192.3,"19_SCI_SYR",-49.7,"19_SCI_SYR",366.1,48.4,"87_STE_MAL, @356K",310.89999999999998,41.1,"19_SCI_ACD",null,null,9.0999999999999998E-2,"19_SCI_ACD",40.200000000000003,"Calculated",897.6,"41_MAT",null,null,null,30.7,3,"19_SPI_ACD",0,1.2,null,null,2.1999999999999999E-2,"19_SCI_ACD"]
[304,"Aromatics","1-Methyl-4-(Trans-1-n-Propenyl)Benzene","2077-30-7","CC=CC1=CC=C(C=C1)C","C10H12",132.20228,null,null,null,null,null,null,null,null,null,null,null,null,null,null,116.8,102,104.5,92.4,11.6,195.5,"64_CAB_MAC, average",-17.739999999999998,"19_EPI, predicted",null,null,null,315.39999999999998,41.7,"19_SCI_ACD",null,null,6.9000000000000006E-2,"19_SCI_ACD",40.200000000000003,"Calculated",901,"19_SCI_ACD, @20°C",null,null,null,31.6,3,"19_SPI_ACD",0,1.2,null,null,2.1999999999999999E-2,"19_SCI_ACD"]
[305,"Aromatics","1-Methyl-2-allylbenzene","1587-04-8","CC1=CC=CC=C1CC=C","C10H12",132.20228,98.6,"58_ASTM",null,null,86,"58_ASTM",null,null,null,null,null,null,null,null,111.7,99.9,96.8,85.7,11.4,182.5,"37_LEV_GRI, average",-18.34,"19_EPI, predicted",null,null,null,305.60000000000002,40.4,"19_SCI_ACD",null,null,0.13,"19_SCI_ACD",40.200000000000003,"Calculated",897,"34_HUR_BOL",null,null,null,29.6,3,"19_SPI_ACD",0,1.2,null,null,3.5999999999999997E-2,"19_SCI_ACD"]
[306,"Aromatics","1-Methyl-4-allylbenzene","3333-13-9","CC1=CC=C(C=C1)CC=C","C10H12",132.20228,null,null,160,"58_ASTM",null,null,134,"58_ASTM",null,null,null,null,null,null,111.7,99.9,107,93.4,11.4,180.5,"34_HUR_BOL, average",-18.34,"19_EPI, predicted",null,null,null,304.10000000000002,40.200000000000003,"19_SCI_ACD",null,null,0.14499999999999999,"19_SCI_ACD",40.200000000000003,"Calculated",883,"37_LEV, @20°C",null,null,null,29.6,3,"19_SPI_ACD",0,1.2,null,null,0.03,"19_SCI_ACD"]
[307,"Aromatics","1-Phenyl-2-methylpropene","768-49-0","CC(=CC1=CC=CC=C1)C","C10H12",132.20228,105.3,"58_ASTM, converted",148,"58_ASTM",91.7,"58_ASTM",136,"58_ASTM",null,null,null,null,null,null,117.1,102.1,103.7,91.3,13.1,187.7,"46_BUE_KAR",-32.590000000000003,"19_EPI, predicted",null,null,null,307.89999999999998,40.700000000000003,"19_SCI_ACD",null,null,0.113,"19_SCI_ACD",40.200000000000003,"Calculated",905,"46_BUE_KAR, @20°C",null,null,null,31,3,"19_SPI_ACD",0,1.2,null,null,2.9000000000000001E-2,"19_SCI_ACD"]
[308,"Aromatics","2-Phenyl-1-Butene","2039-93-2","CCC(=C)C1=CC=CC=C1","C10H12",132.20228,null,null,null,null,null,null,null,null,null,null,null,null,null,null,112.1,100.1,107.2,93,12.7,181,"55_OVE_TAN",-33.22,"19_SCI_SYR",null,null,null,305.60000000000002,40.4,"19_SCI_ACD",null,null,0.13100000000000001,"19_SCI_ACD",40.200000000000003,"Calculated",898.4,"52_CRA",null,null,null,29,3,"19_SPI_ACD",0,1.2,null,null,2.9000000000000001E-2,"19_SCI_ACD"]
[309,"Aromatics","1,2,3,4-Tetrahydronaphthalene","119-64-2","C1CCC2=CC=CC=C2C1","C10H12",132.20228,96.4,"58_ASTM",133,"58_ASTM",81.900000000000006,"58_ASTM",110,"58_ASTM",67.14,"15_DAH_MAR",8.9,"15_DAH_MAR, converted from ID [**]",114.4,101,109.4,98.9,99.5,87.9,12.5,207,"09_YAN_BOE",-35.700000000000003,"19_SCI_SYR",386.5,51.1,"87_STE_MAL, @326K",323.7,42.8,"19_SCI_ACD",null,"19_ILO",3.6999999999999998E-2,"19_SCI_ACD",40.200000000000003,"Calculated",965,"06_WIT_KOE",2.012,2.085,"81_KIR_OTH",35.9,3,"19_SPI_ACD",0,1.2,null,null,4.5999999999999999E-2,"19_SCI_ACD"]
[310,"Aromatics","Naphthalene ","91-20-3","C1=CC=C2C=CC=CC2=C1","C10H8",128.17052000000001,null,null,null,null,null,null,90,"58_ASTM",null,null,null,null,null,null,120.2,103.6,115.1,105.4,11.6,218,"10_ARA_FON",80.2,"19_SCI_SYR",416.6,53.4,"98_CHI_HES",342.5,43.9,"19_SCI_ACD",1.0999999999999999E-2,"19_ILO",2.1000000000000001E-2,"19_SCI_ACD",38.5,"Calculated",1037,"19_SCI_ACD, @20°C",0.754,0.72709999999999997,"02_MAS",40.200000000000003,3,"19_SPI_ACD",0,0.8,3.1E-2,"19_HMDB",0.14000000000000001,"19_SCI_ACD"]
[311,"Aromatics","1-Phenylpentane","538-68-1","CCCCCC1=CC=CC=C1","C11H16",148.24474000000001,89.2,"58_ASTM",88,"58_ASTM",81.7,"58_ASTM",82,"58_ASTM",null,null,null,null,null,null,87.7,88,92.9,81.7,8.1,205.3,"06_COW_KLE",-75,"19_SCI_SYR",373,55.3,"94_RUZ_ZAB",286,42.4,"19_SCI_ACD",null,null,4.8000000000000001E-2,"19_SCI_ACD",41.2,"Calculated",860.2,"21_RAD_SIM, @22°C",null,null,null,30.4,3,"19_SPI_ACD",0,1.45,null,null,1.8E-3,"19_SCI_ACD"]
[312,"Aromatics","2-Phenylpentane","2719-52-0","CCCC(C)C1=CC=CC=C1","C11H16",148.24474000000001,103.5,"58_ASTM, converted",null,null,92.1,"58_ASTM",70,"58_ASTM",null,null,null,null,null,null,100.4,94.7,103.2,91.6,10,193,"06_COW_KLE",-22.81,"19_EPI, predicted",339.3,50.3,"87_STE_MAL, @317K",277.2,41.1,"19_SCI_ACD",null,null,9.2999999999999999E-2,"19_SCI_ACD",41.2,"Calculated",864.1,"63_KHA_TSU",null,null,null,29.4,3,"19_SPI_ACD",0,1.45,null,null,2.5000000000000001E-3,"19_SCI_ACD"]
[313,"Aromatics","tert-Amylbenzene","2049-95-8","CCC(C)(C)C1=CC=CC=C1","C11H16",148.24474000000001,108,"58_ASTM, converted",137,"58_ASTM",96.8,"58_ASTM",124,"58_ASTM",null,null,null,null,null,null,115.1,101.3,108.8,97.1,11,192.4,"06_COW_KLE",-16.43,"19_EPI, predicted",null,null,null,275.89999999999998,40.9,"19_SCI_ACD",null,null,0.10199999999999999,"19_SCI_ACD",41.2,"Calculated",868,"59_NEN_NEC",null,null,null,27.4,3,"19_SPI_ACD",0,1.45,null,null,3.0999999999999999E-3,"19_SCI_ACD"]
[314,"Aromatics","2-Methylnaphthalene","91-57-6","CC1=CC2=CC=CC=C2C=C1","C11H10",142.19710000000001,null,null,127,"58_ASTM",null,null,116,"58_ASTM",null,null,null,null,null,null,120.1,103.5,114.3,101.1,11.3,241,"10_ARA_FON",34.4,"19_SCI_SYR",360.1,51.2,"87_STE_MAL, @438K",321.39999999999998,45.7,"19_SCI_ACD",8.9999999999999993E-3,"19_ILO, unknown",8.0000000000000002E-3,"19_SCI_ACD",39,"Calculated",1004.4,"58_GAV_ALT, @20°C",null,null,null,38.700000000000003,3,"19_SPI_ACD",0,0.91,2.46E-2,"10_YAL_HE",3.5999999999999997E-2,"19_SCI_ACD"]
[315,"Aromatics"," 1,3-Di-tert-butylbenzene ","1014-60-4","CC(C)(C)C1=CC(=CC=C1)C(C)(C)C","C14H22",190.32447999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,119.9,103.4,121.3,104.2,12.8,152.5,"84_SUB_GAR, average",10,"87_HAE_MAR",313.10000000000002,59.6,"98_VER, average",231.7,44.1,"19_SCI_ACD",null,null,1.9E-2,"19_SCI_ACD",41.7,"Calculated",858.9,"49_PIN_CZA",null,null,null,26,3,"19_SPI_ACD",0,1.57,null,null,9.1000000000000003E-5,"19_SCI_ACD"]
[316,"Aromatics","n-Decylbenzene","104-72-3","CCCCCCCCCCC1=CC=CC=C1","C16H26",218.37764000000001,null,null,17,"58_ASTM",null,null,11,"58_ASTM",null,null,null,null,null,null,40.4,46.7,-28,-12.2,-11.8,297.89,"54_CAM_FOR",-14.4,"19_SCI_SYR",365.4,79.8,"71_WIL_ZWO",237.2,51.8,"19_SCI_ACD",2.0000000000000001E-4,"89_DAU_DAN",2.0000000000000001E-4,"19_SCI_ACD",41.9,"Calculated",851.89,"54_CAM_FOR",null,null,null,31.4,3,"19_SPI_ACD",0,1.63,null,null,1.9000000000000001E-7,"19_SCI_ACD"]
[317,"Alcohols","Methanol","67-56-1","CO","CH4O",32.04186,108.7,"82_HUN",null,null,88.6,"82_HUN",null,null,null,null,null,null,null,null,117.3,102.3,107.8,89.2,17.899999999999999,65,"11_LIU_JIA",-97.6,"19_SCI_SYR",1179.7,37.799999999999997,"83_SCH_STR",1098.5999999999999,35.200000000000003,"19_SCI_ACD",12.9,"19_ILO, @20°C",35.329000000000001,"19_SCI_ACD",19.5,"Calculated",787,"11_CSE_HSU",0.54400000000000004,0.69120000000000004,"19_ILO",18.899999999999999,3,"19_SPI_ACD",49.93,4,"miscible","19_ILO",234,"19_SCI_ACD"]
[318,"Alcohols","Ethanol","64-17-5","CCO","C2H6O",46.068440000000002,108.6,"82_HUN",null,null,89.7,"82_HUN",null,null,null,null,null,null,null,null,112,100,105.8,90.1,17.5,78.3,"11_CHA_KUM",-114.1,"19_SCI_SYR",920.4,42.4,"95_DIO_SAN",837.9,38.6,"19_SCI_ACD",5.8,"19_ILO, @20°C",11.039,"19_SCI_ACD",26.8,"11_YAN_CHR",785.3,"08_YAN_SUN",1.0740000000000001,1.3682000000000001,"19_ILO, @20°C",22.4,3,"19_SPI_ACD",34.729999999999997,3,"miscible","19_ILO",183,"19_SCI_ACD"]
[319,"Alcohols","1-Propanol","71-23-8","CCCO","C3H8O",60.095019999999998,104,"11_YAN_CHR",null,null,89,"11_YAN_CHR",null,null,null,null,null,null,null,null,105.7,97.2,102.8,89.2,15.9,97.2,"10_ALT_STE",-126.1,"19_SCI_SYR",818.7,49.2,"95_CHI_HOS",688.9,41.4,"19_SCI_ACD",2,"19_ILO, @20°C",3.5059999999999998,"19_SCI_ACD",30.7,"11_YAN_CHR",799.6,"09_HUS_ASF",2.2559999999999998,2.82,"98_KIR_OTH, @20°C",24.6,3,"19_SPI_ACD",26.62,2.67,"miscible","19_ILO",99.8,"19_SCI_ACD"]
[320,"Alcohols","2-Propanol","67-63-0","CC(C)O","C3H8O",60.095019999999998,106,"11_YAN_CHR",null,null,99,"11_YAN_CHR",null,null,null,null,null,null,null,null,116.3,101.8,105.5,99,10.6,82,"10_MER_SPE",-89.5,"19_SCI_SYR",718.9,43.2,"02_SEG_GAL, @337K",662.3,39.799999999999997,"19_SCI_ACD",4.4000000000000004,"19_ILO, @20°C",10.839,"19_SCI_ACD",30.4,"11_YAN_CHR",780.98,"10_ALM_ILO",2.0379999999999998,2.6095000000000002,"11_HAY",22.6,3,"19_SPI_ACD",26.62,2.67,"miscible","19_ILO",141,"19_SCI_ACD"]
[321,"Alcohols","2-Methyl-1-propanol","78-83-1","CC(C)CO","C4H10O",74.121600000000001,106.3,"82_HUN",null,null,90.4,"82_HUN",null,null,75.36,"15_DAH_MAR",8.5,"15_DAH_MAR, converted from ID [**]",115.1,101.3,109.8,99.1,102.5,90,12.9,108.1,"00_COR_FIS",-108,"19_SCI_SYR",685.4,50.8,"84_MAJ_SVO",563.9,41.8,"19_SCI_ACD",1.2,"19_ILO",2.1859999999999999,"19_SCI_ACD",33.1,"11_YAN_CHR",798.03,"07_LAN_MAI",null,4,"19_SIG, @20°C",24.4,3,"19_SPI_ACD",21.59,2.5,85,"19_HMDB",68,"19_SCI_ACD"]
[322,"Alcohols","2-Methyl-2-propanol","75-65-0","CC(C)(C)O","C4H10O",74.121600000000001,105,"11_YAN_CHR",null,null,89,"11_YAN_CHR",null,null,null,null,null,null,null,null,116.4,101.8,105.8,89.6,15.1,82.5,"90_BOE_BEN",25.4,"19_SCI_SYR",612.5,45.4,"95_CHI_HOS",511.3,37.9,"19_SCI_ACD",4.0999999999999996,"19_ILO, @20°C",6.133,"19_SCI_ACD",32.700000000000003,"11_YAN_CHR",781,"06_HEI_WAN",null,null,null,23.6,3,"19_SPI_ACD",21.59,2.5,"miscible","19_ILO",91.9,"19_SCI_ACD"]
[323,"Alcohols","1-Butanol","71-36-3","CCCCO","C4H10O",74.121600000000001,98,"11_YAN_CHR",null,null,85,"11_YAN_CHR",null,null,34.29,"15_DAH_MAR",12,"15_DAH_MAR, converted from ID [**]",108.4,98.4,98.6,93.8,97.9,85.4,13.2,118,"06_LIB_STE",-89.8,"19_SCI_SYR",620.6,46,"01_MUN_KRA, @372K",584.20000000000005,43.3,"19_SCI_ACD",0.57999999999999996,"19_ILO, @20°C",1.1359999999999999,"19_SCI_ACD",33.200000000000003,"11_YAN_CHR",805.8,"07_KAT_KOD",2.544,3.1562999999999999,"14_HAY",26.1,3,"19_SPI_ACD",21.59,2.5,63.2,"19_HMDB",48,"19_SCI_ACD"]
[324,"Alcohols","2-Butanol","78-92-2","CCC(C)O","C4H10O",74.121600000000001,105,"11_YAN_CHR",null,null,93,"11_YAN_CHR",null,null,75.36,"15_DAH_MAR",8.5,"15_DAH_MAR, converted from ID [**]",115.1,101.3,109.8,99.1,103.2,93.5,11.5,99.5,"00_COR_FIS",-114.7,"19_SCI_SYR",677.3,50.2,"75_CAB_CON, @295K",550.4,40.799999999999997,"19_SCI_ACD",1.7,"19_ILO, @20°C",3.36,"19_SCI_ACD",32.9,"11_YAN_CHR",802.4,"10_DOG_ROS",null,3.8,"19_ILO",24.4,3,"19_SPI_ACD",21.59,2.5,181,"19_HMDB",68,"19_SCI_ACD"]
[325,"Alcohols","2,2-Dimethyl-1-propanol","75-84-3","CC(C)(C)CO","C5H12O",88.148179999999996,null,null,null,null,null,null,null,null,null,null,null,null,null,null,115.8,101.6,104.6,87.9,15.5,114,"68_TAT_KOT",52.5,"19_SCI_SYR",587.6,51.8,"01_KUL_VER, average",465.1,41,"19_SCI_ACD",1.21,"01_KUL_VER",1.44,"19_SCI_ACD",34.6,"Calculated",812,"19_SCI_NLM, @20°C",2.5,3.0788000000000002,"98_KIR_OTH, @20°C",25,3,"19_SPI_ACD",18.149999999999999,2.4,35,"92_YAL_DAN",41,"19_SCI_ACD"]
[326,"Alcohols","2-Methyl-1-butanol","137-32-6","CCC(C)CO","C5H12O",88.148179999999996,101,"17_MCC_FIO",null,null,88.3,"17_MCC_FIO",null,null,null,null,null,null,null,null,102.4,95.7,99.5,87.8,12.2,128,"08_CAS_MAR",-70,"19_NIO",613.70000000000005,54.1,"63_MCC_LAI",484.4,42.7,"19_SCI_ACD",0.42,"19_ILO",0.63500000000000001,"19_SCI_ACD",34.6,"Calculated",814.78,"07_GOE_GAY",null,null,null,25.7,3,"19_SPI_ACD",18.149999999999999,2.4,30,"19_ILO",30,"19_SCI_ACD"]
[327,"Alcohols","3-Methyl-1-butanol","123-51-3","CC(C)CCO","C5H12O",88.148179999999996,98.8,"17_LAW",null,null,86.8,"17_LAW",null,null,28.5,"15_DAH_MAR",13.2,"15_DAH_MAR, converted from ID [**]",105.8,97.3,102.4,95.7,99.5,87.8,12.2,132,"88_WIN",-117.2,"19_SCI_SYR",627.4,55.3,"95_CHI_HOS",487.8,43,"19_SCI_ACD",0.4,"19_ILO, @20°C",0.55500000000000005,"19_SCI_ACD",34.6,"Calculated",806.31,"07_GOE_GAY",null,4.67,"19_ILO",25.7,3,"19_SPI_ACD",18.149999999999999,2.4,26.7,"19_HMDB",30,"19_SCI_ACD"]
[328,"Alcohols","2-Methyl-2-butanol","75-85-4","CCC(C)(C)O","C5H12O",88.148179999999996,111,"19_COO",null,null,null,null,null,null,32.14,"15_DAH_MAR",12.4,"15_DAH_MAR, converted from ID [**]",107.5,98.1,109.9,99.1,105.4,89.2,15.2,102.4,"08_CAS_MAR",-8.8000000000000007,"19_SCI_SYR",572.9,50.5,"95_CHI_HOS",451.5,39.799999999999997,"19_SCI_ACD",null,null,2.56,"19_SCI_ACD",34.6,"Calculated",804.01,"04_FEN_PER",3.79,4.7138999999999998,"05_LAP_HOF",25,3,"19_SPI_ACD",18.149999999999999,2.4,110,"19_HMDB",41,"19_SCI_ACD"]
[329,"Alcohols","3-Methyl-2-butanol","598-75-4","CC(C)C(C)O","C5H12O",88.148179999999996,null,null,null,null,null,null,null,null,null,null,null,null,null,null,115,101.3,103.4,95.2,7.7,112.9,"00_COR_FIS",-75.36,"19_EPI, predicted",586.5,51.7,"63_MCC_LAI",465.1,41,"19_SCI_ACD",0.55000000000000004,"19_ILO, @20°C",1.413,"19_SCI_ACD",34.6,"Calculated",812.31,"04_FEN_PER",null,5.3,"19_ILO, @20°C",24.2,3,"19_SPI_ACD",18.149999999999999,2.4,56,"19_HMDB",43,"19_SCI_ACD"]
[330,"Alcohols","1-Pentanol","71-41-0","CCCCCO","C5H12O",88.148179999999996,85.8,"17_LAW",null,null,75.900000000000006,"17_LAW",null,null,null,null,null,null,null,null,90.7,89.7,87.2,76,10.1,138,"00_COR_FIS",-78.900000000000006,"19_SCI_SYR",655.7,57.8,"95_CHI_HOS",496.9,43.8,"19_SCI_ACD",0.6,"19_ILO, @20°C",0.375,"19_SCI_ACD",34.6,"Calculated",810.91,"07_GOE_GAY",null,5,"19_ILO, @20°C",27.1,3,"19_SPI_ACD",18.149999999999999,2.4,22,"19_HMDB",21,"19_SCI_ACD"]
[331,"Alcohols","2-Pentanol","6032-29-7","CCCC(C)O","C5H12O",88.148179999999996,99.4,"17_MCC_FIO",null,null,90.8,"17_MCC_FIO",null,null,null,null,null,null,null,null,102.4,95.7,100,91,11,119.3,"00_COR_FIS",-73,"19_SCI_SYR",608.1,53.6,"95_CHI_HOS",471.9,41.6,"19_SCI_ACD",0.55000000000000004,"19_ILO, @20°C",1.073,"19_SCI_ACD",34.6,"Calculated",805.24,"09_ILO_ALM",null,5.3,"19_ILO, @20°C",25.7,3,"19_SPI_ACD",18.149999999999999,2.4,44.6,"19_HMDB",30,"19_SCI_ACD"]
[332,"Alcohols","3-Pentanol","584-02-1","CCC(O)CC","C5H12O",88.148179999999996,103,"19_COO",null,null,90.8,"19_COO",null,null,null,null,null,null,null,null,102.4,95.7,100,91,11,116,"88_WIN",-69,"19_SCI_SYR",600.1,52.9,"63_MCC_LAI",467.4,41.2,"19_SCI_ACD",0.8,"19_ILO, @20°C",1.288,"19_SCI_ACD",34.6,"Calculated",815.3,"04_FEN_PER",null,8.1300000000000008,"19_ILO, @20°C",25.7,3,"19_SPI_ACD",18.149999999999999,2.4,55,"19_ILO, @30°C",30,"19_SCI_ACD"]
[333,"Alcohols","3-Methyl-2-buten-1-ol"," 556-82-1","CC(=CCO)C","C5H10O",86.132300000000001,93.5,"19_COO",null,null,74,"19_COO",null,null,null,null,null,null,null,null,112.6,100.3,93.5,73.5,18.600000000000001,140,"81_CAR_ORE",-59.25,"19_EPI, predicted",null,null,null,512,44.1,"19_SCI_ACD",0.14000000000000001,"19_ILO, @20°C",0.317,"19_SCI_ACD",33.200000000000003,"Calculated",868,"83_ROM_KAN, @20°C",null,3.5,"19_ILO",26.4,3,"19_SPI_ACD",18.579999999999998,2,170,"19_ILO, @20°C",46,"19_SCI_ACD"]
[334,"Alcohols","2-Methyl-3-buten-2-ol ","115-18-4","CC(C)(C=C)O","C5H10O",86.132300000000001,102.7,"19_COO",null,null,95,"19_COO",null,null,null,null,null,null,null,null,117.3,102.2,101.5,95.5,9.5,97.5,"58_KIM_SAX, average",-28,"19_SCI_SYR",500.4,43.1,"88_BAG_GUR, average, @331K",457.4,39.4,"19_SCI_ACD",3.13,"19_ILO",3.0529999999999999,"19_SCI_ACD",33.200000000000003,"Calculated",820,"58_KIM_SAX",null,null,null,25,3,"19_SPI_ACD",18.579999999999998,2,190,"19_ILO, @20°C",53,"19_SCI_ACD"]
[335,"Alcohols","2,3-Dimethyl-1-butanol","19550-30-2","CC(C)C(C)CO","C6H14O",102.17476000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,107.2,97.9,100.6,90.6,9.3000000000000007,144.5,"08_CAS_MAR",-60.69,"19_EPI, predicted",503.1,51.4,"87_STE_MAL, @339K",432.6,44.2,"19_SCI_ACD",null,null,0.309,"19_SCI_ACD",35.799999999999997,"Calculated",824.6,"73_WIL_ZWO",null,null,null,25.4,3,"19_SPI_ACD",15.66,2.33,null,null,17,"19_SCI_ACD"]
[336,"Alcohols","2,3-Dimethyl-2-butanol","594-60-5","CC(C)C(C)(C)O","C6H14O",102.17476000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,115.1,101.3,106.7,94.3,11.8,119,"58_SCH_SCH, average",-14,"19_SCI_SYR",528.5,54,"91_WIB_HAO, average",406.2,41.5,"19_SCI_ACD",1.173,"73_WIL_ZWO",1.129,"19_SCI_ACD",35.799999999999997,"Calculated",815.5,"52_OVE_BER",null,null,null,24.8,3,"19_SPI_ACD",15.66,2.33,null,null,23,"19_SCI_ACD"]
[337,"Alcohols","3,3-Dimethyl-2-butanol","464-07-3","CC(O)C(C)(C)C","C6H14O",102.17476000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,118.5,102.8,106.7,94.3,11.8,119,"56_MOS_LOE",4.8,"19_SCI_SYR",526.5,53.8,"01_KUL_VER, average",406.2,41.5,"19_SCI_ACD",0.97099999999999997,"01_KUL_VER",1.129,"19_SCI_ACD",35.799999999999997,"Calculated",812.2,"56_SAR_NEW",null,null,null,24.8,3,"19_SPI_ACD",15.66,2.33,23.7,"03_YAL_HE",23,"19_SCI_ACD"]
[338,"Alcohols","2,2-Dimethyl-1-butanol","1185-33-7","CCC(C)(C)CO","C6H14O",102.17476000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,111.5,99.8,103.3,87.6,13.8,137,"65_SHU_PUZ",-15,"19_SCI_SYR, <",525.6,53.7,"73_WIL_ZWO, @313K",426.7,43.6,"19_SCI_ACD",0.42699999999999999,"73_WIL_ZWO",0.41699999999999998,"19_SCI_ACD",35.799999999999997,"Calculated",824.6,"65_SHU_PUZ, @20°C",null,null,null,26,3,"19_SPI_ACD",15.66,2.33,null,null,16,"19_SCI_ACD"]
[339,"Alcohols","3,3-Dimethyl-1-butanol","624-95-3","CC(C)(C)CCO","C6H14O",102.17476000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,111.5,99.8,103.3,87.6,13.8,143,"49_BIR",-60,"19_SCI_SYR",569.6,58.2,"01_KUL_VER, average",433.6,44.3,"19_SCI_ACD",0.22700000000000001,"01_KUL_VER",0.29299999999999998,"19_SCI_ACD",35.799999999999997,"Calculated",809.7,"56_SAR_NEW",null,null,null,26,3,"19_SPI_ACD",15.66,2.33,null,null,16,"19_SCI_ACD"]
[340,"Alcohols","2-Methyl-1-pentanol","105-30-6","CCCC(C)CO","C6H14O",102.17476000000001,91.7,"19_COO",null,null,null,null,null,null,null,null,null,null,null,null,94.2,91.6,92.6,82.9,9.9,149,"08_CAS_MAR",-49.23,"19_EPI, predicted",581.4,59.4,"01_KUL_VER, average",438.5,44.8,"19_SCI_ACD",0.17699999999999999,"01_KUL_VER",0.223,"19_SCI_ACD",35.799999999999997,"Calculated",820.6,"73_WIL_ZWO",null,null,null,26.6,3,"19_SPI_ACD",15.66,2.33,6,"92_YAL_DAN",12,"19_SCI_ACD"]
[341,"Alcohols","2-Methyl-2-pentanol","590-36-3","CCCC(C)(C)O","C6H14O",102.17476000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,102.6,95.8,103.6,89.1,13.4,121.1,"00_COR_FIS",-103,"19_SCI_SYR",535.4,54.7,"85_MAJ_SVO, average",387.6,39.6,"19_SCI_ACD",0.84,"73_WIL_ZWO",0.93500000000000005,"19_SCI_ACD",35.799999999999997,"Calculated",809.5,"73_WIL_ZWO",null,null,null,26,3,"19_SPI_ACD",15.66,2.33,null,null,16,"19_SCI_ACD"]
[342,"Alcohols","3-Methyl-2-pentanol","565-60-6","CCC(C)C(C)O","C6H14O",102.17476000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,107.2,97.9,100.6,91,8.5,134.30000000000001,"07_WAN_RIC",-62.85,"19_EPI, predicted",569.6,58.2,"01_KUL_VER, average",422.8,43.2,"19_SCI_ACD",0.435,"01_KUL_VER",0.49099999999999999,"19_SCI_ACD",35.799999999999997,"Calculated",811,"19_SCI_ACD, @20°C",null,null,null,25.4,3,"19_SPI_ACD",15.66,2.33,17.399999999999999,"19_HMDB",17,"19_SCI_ACD"]
[343,"Alcohols","4-Methyl-2-pentanol","108-11-2","CC(C)CC(C)O","C6H14O",102.17476000000001,102,"19_COO",null,null,null,null,null,null,null,null,null,null,null,null,107.2,97.9,100.7,91.6,7.6,131.6,"08_CAS_MAR",-90,"19_SCI_SYR",560.79999999999995,57.3,"01_KUL_VER, average",422.8,43.2,"19_SCI_ACD",0.51700000000000002,"01_KUL_VER",0.49099999999999999,"19_SCI_ACD",35.799999999999997,"Calculated",802.45,"21_BRU_CRE",null,null,null,25.4,3,"19_SPI_ACD",15.66,2.33,20,"19_ILO, unknown",17,"19_SCI_ACD"]
[344,"Alcohols","2-Methyl-3-pentanol","565-67-3","CCC(O)C(C)C","C6H14O",102.17476000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,107.2,97.9,100.7,91.6,7.6,126.5,"08_CAS_MAR",-62.85,"19_EPI, predicted",548.1,56,"01_KUL_VER, average",416,42.5,"19_SCI_ACD",0.64500000000000002,"01_KUL_VER",0.71299999999999997,"19_SCI_ACD",35.799999999999997,"Calculated",823,"39_PUK, @20°C",null,null,null,25.4,3,"19_SPI_ACD",15.66,2.33,null,null,17,"19_SCI_ACD"]
[345,"Alcohols","3-Methyl-3-pentanol","77-74-7","CCC(C)(O)CC","C6H14O",102.17476000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,102.6,95.8,103.5,88.1,13.6,122.4,"08_CAS_MAR",-23.6,"19_SCI_SYR",545.1,55.7,"01_KUL_VER, average",411.1,42,"19_SCI_ACD",0.89900000000000002,"01_KUL_VER",0.88700000000000001,"19_SCI_ACD",35.799999999999997,"Calculated",823.8,"73_WIL_ZWO",null,null,null,26,3,"19_SPI_ACD",15.66,2.33,null,null,16,"19_SCI_ACD"]
[346,"Alcohols","2-Hexanol","626-93-7","CCCCC(C)O","C6H14O",102.17476000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,94.2,91.6,93,81.7,9.1,140,"00_COR_FIS",71.5,"61_PRA, average",570.6,58.3,"01_KUL_VER, average",401.3,41,"19_SCI_ACD",0.26200000000000001,"01_KUL_VER",0.35099999999999998,"19_SCI_ACD",35.799999999999997,"Calculated",810.14,"14_ALM",null,null,null,26.6,3,"19_SPI_ACD",15.66,2.33,"poor","19_ILO",12,"19_SCI_ACD"]
[347,"Alcohols","3-Hexanol","623-37-0","CCCC(O)CC","C6H14O",102.17476000000001,94.1,"19_COO",null,null,null,null,null,null,null,null,null,null,null,null,94.2,91.6,93,81.7,9.1,135,"00_COR_FIS",-51.34,"19_EPI, predicted",573.5,58.6,"01_KUL_VER, average",424.8,43.4,"19_SCI_ACD",0.42399999999999999,"01_KUL_VER",0.45200000000000001,"19_SCI_ACD",35.799999999999997,"Calculated",820,"35_LES_LOM",null,null,null,26.6,3,"19_SPI_ACD",15.66,2.33,16.100000000000001,"19_HMDB",12,"19_SCI_ACD"]
[348,"Alcohols","2,2-Dimethylpentanol","2370-12-09","CCCC(C)(C)CO","C7H16O",116.20134,null,null,null,null,null,null,null,null,null,null,null,null,null,null,106.2,97.5,99.3,86.8,10.5,154,"60_MCE_FRI",-31.01,"19_EPI, predicted",null,null,null,384.7,44.7,"19_SCI_ACD",null,null,0.24099999999999999,"19_SCI_ACD",36.700000000000003,"Calculated",837.9,"65_SHU_PUZ, @20°C",null,null,null,26.9,3,"19_SPI_ACD",13.77,2.29,null,null,6.3,"19_SCI_ACD"]
[349,"Alcohols","3,3-Dimethylpentanol","19264-94-9","CCC(C)(C)CCO","C7H16O",116.20134,null,null,null,null,null,null,null,null,null,null,null,null,null,null,106.2,97.5,98.8,87.1,10.4,167,"49_BIR",-31.01,"19_EPI, predicted",null,null,null,384.7,44.7,"19_SCI_ACD",null,null,0.24099999999999999,"19_SCI_ACD",36.700000000000003,"Calculated",832,"45_SCH, @20°C",null,null,null,26.9,3,"19_SPI_ACD",13.77,2.29,null,null,6.3,"19_SCI_ACD"]
[350,"Alcohols","4,4-Dimethylpentanol","3121-79-7","CC(C)(C)CCCO","C7H16O",116.20134,null,null,null,null,null,null,null,null,null,null,null,null,null,null,106.2,97.5,99.3,86.8,10.5,158,"33_WHI_HOM",-31.01,"19_EPI, predicted",null,null,null,384.7,44.7,"19_SCI_ACD",null,null,0.24099999999999999,"19_SCI_ACD",36.700000000000003,"Calculated",815,"33_WHI_HOM, @20°C",null,null,null,26.9,3,"19_SPI_ACD",13.77,2.29,null,null,6.3,"19_SCI_ACD"]
[351,"Alcohols","2,3,3-Trimethylbutanol","36794-64-6","CC(CO)C(C)(C)C","C7H16O",116.20134,null,null,null,null,null,null,null,null,null,null,null,null,null,null,114.3,101,106.1,91.8,12.9,160.75,"41_STE_MCC, average",-42.38,"19_EPI, predicted",null,null,null,376.9,43.8,"19_SCI_ACD",null,null,0.377,"19_SCI_ACD",36.700000000000003,"Calculated",823.8,"56_SAR_NEW",null,null,null,25.7,3,"19_SPI_ACD",13.77,2.29,null,null,8.8000000000000007,"19_SCI_ACD"]
[352,"Alcohols","2-Methyl-2-hexanol","625-23-0","CCCCC(C)(C)O","C7H16O",116.20134,null,null,null,null,null,null,null,null,null,null,null,null,null,null,94.5,91.7,98.8,87.2,10.4,142,"51_PAN_PRI, average",-36.1,"19_EPI, predicted",469,54.5,"87_STE_MAL, @326K",381.2,44.3,"19_SCI_ACD",null,null,0.29299999999999998,"19_SCI_ACD",36.700000000000003,"Calculated",809.4,"33_WHI_WOO",null,null,null,26.9,3,"19_SPI_ACD",13.77,2.29,null,null,6.3,"19_SCI_ACD"]
[353,"Alcohols","3-Methyl-3-hexanol","597-96-6","CCCC(C)(O)CC","C7H16O",116.20134,null,null,null,null,null,null,null,null,null,null,null,null,null,null,94.5,91.7,99.2,86.9,10.5,140,"56_FLE_WOO",-36.1,"19_EPI, predicted",461.3,53.6,"73_WIL_ZWO, @338K",381.2,44.3,"19_SCI_ACD",null,null,0.29299999999999998,"19_SCI_ACD",36.700000000000003,"Calculated",820.4,"73_WIL_ZWO",null,null,null,26.9,3,"19_SPI_ACD",13.77,2.29,null,null,6.3,"19_SCI_ACD"]
[354,"Alcohols","3,7-Dimethyl-1,6-Octadien-3-ol","78-70-6","CC(=CCCC(C)(C=C)O)C","C10H18O",154.24932000000001,null,null,null,null,null,null,null,null,29.67,"15_DAH_MAR",12.9,"15_DAH_MAR, converted from ID [**]",106.4,97.6,105.9,97.3,99.1,83.3,15,198,"04_BAK_BIS",-11.39,"19_EPI, predicted",333.2,51.4,"02_HAZ_DOL, @399K",328,50.6,"19_SCI_ACD",2.1000000000000001E-2,"19_ILO",1.2E-2,"19_SCI_ACD",37,"Calculated",853.1,"53_SUT",null,null,null,28.3,3,"19_SPI_ACD",10.37,1.8,1.59,"19_HMDB",1,"19_SCI_ACD"]
[355,"Alcohols","2-Furanmethanol","98-00-0","C1=COC(=C1)CO","C5H6O2",98.099940000000004,null,null,null,null,null,null,null,null,null,null,10.8,"14_SUD_CAI",110.8,99.5,118.5,102.8,103.9,87.3,13.3,170,"04_LIU_CHU",-31,"19_SCI_SYR",546.4,53.6,"87_STE_MAL, @319K",438.3,43,"19_SCI_ACD",5.2999999999999999E-2,"19_ILO, @20°C",0.13500000000000001,"19_SCI_ACD",23.6,"Calculated",1133,"29_LAN_BAY, @20°C",null,4.09,"19_ILO",38.799999999999997,3,"19_SPI_ACD",32.619999999999997,1.2,"miscible","19_ILO",77,"19_SCI_ACD"]
[356,"Alcohols","Tetrahydro-2-furanmethanol","97-99-4","C1CC(OC1)CO","C5H10O2",102.1317,null,null,null,null,null,null,null,null,null,null,17.899999999999999,"14_SUD_CAI",94.5,91.7,98.6,93.8,92.4,77.8,13.8,178,"48_CLE",-80,"19_SCI_SYR, <",452.4,46.2,"87_STE_MAL, @408K",471,48.1,"19_SCI_ACD",0.186,"19_ILO",4.2999999999999997E-2,"19_SCI_ACD",26.3,"Calculated",1058.7,"48_CLE, @20°C",6.24,5.8940000000000001,"96_BUD, @20°C",39.1,3,"19_SPI_ACD",31.33,2,"miscible","19_ILO",169,"19_SCI_ACD"]
[357,"Alcohols","2-Ethoxy-1-propanol","19089-47-5","CCOC(C)CO","C5H12O2",104.14758,null,null,null,null,null,null,null,null,null,null,null,null,null,null,81.8,84.4,96.7,83.5,12.8,140.5,"30_DEW",null,null,null,null,null,419.6,43.7,"19_SCI_ACD",null,null,0.39600000000000002,"19_SCI_ACD",27.7,"Calculated",908,"30_DEW, @20°C",null,null,null,27.8,3,"19_SPI_ACD",30.72,2.4,null,null,212,"19_SCI_ACD"]
[358,"Alcohols","2,3-Dihydroxy-2-methylbutane","5396-58-7","CC(O)C(C)(C)O","C5H12O2",104.14758,null,null,null,null,null,null,null,null,null,null,null,null,null,null,120.2,103.6,114.8,95.6,16.3,175,"60_ALI, average",-19.190000000000001,"19_EPI, predicted",null,null,null,459.9,47.9,"19_SCI_ACD",null,null,4.8000000000000001E-2,"19_SCI_ACD",27.7,"Calculated",974.6,"60_ALI, @20°C",null,null,null,33.9,3,"19_SPI_ACD",30.72,2.4,null,null,139,"19_SCI_ACD"]
[359,"Cyclic alcohols","Cyclopentanol","96-41-3","OC1CCCC1","C5H10O",86.132300000000001,null,null,null,null,null,null,null,null,41.26,"15_DAH_MAR",11,"15_DAH_MAR, converted from ID [**]",110.5,99.3,109.2,98.8,97.8,81,17.100000000000001,140.19999999999999,"09_ASH_ROS",-19,"19_SCI_SYR",662.9,57.1,"95_CHI_HOS",510.8,44,"19_SCI_ACD",null,null,0.32900000000000001,"19_SCI_ACD",33.200000000000003,"Calculated",941.52,"05_AZI_BAS",null,null,null,34,3,"19_SPI_ACD",18.579999999999998,2,null,null,85,"19_SCI_ACD"]
[360,"Ketones","2-Propanone","67-64-1","CC(C)=O","C3H6O",58.079140000000002,null,null,null,null,120,"19_COO, >",null,null,null,null,null,null,null,null,107.5,98,114.3,120,11.1,56.5,"10_GON_GAR",-94.8,"19_SCI_SYR",549.29999999999995,31.9,"86_BAL_GNA, @300K",501,29.1,"19_SCI_ACD",24,"19_ILO, @20°C",46.393999999999998,"19_SCI_ACD",28.4,"Calculated",785.32,"10_ALO_ALO",null,0.34,"19_ILO, @40°C",18.8,3,"19_SPI_ACD",27.55,2,"miscible","19_HMDB",94.7,"19_SCI_ACD"]
[361,"Ketones","2-Butanone","78-93-3","CCC(C)=O","C4H8O",72.105720000000005,111,"17_MCC_FIO",null,null,105.5,"17_MCC_FIO",null,null,null,null,null,null,null,null,95.1,92,111.2,107.3,10.3,79.599999999999994,"10_GON_GAR",-86.6,"19_SCI_SYR",482.6,34.799999999999997,"83_UCH_MAJ, average",434.1,31.3,"19_SCI_ACD",10.5,"19_ILO, @20°C",15.331,"19_SCI_ACD",31.3,"Calculated",799.86099999999999,"10_ALO_MOZ",0.4,0.5,"19_ILO",21,3,"19_SPI_ACD",22.19,2,290,"19_ILO, @20°C",47,"19_SCI_ACD"]
[362,"Ketones","3-Buten-2-one","78-94-4","CC(=O)C=C","C4H6O",70.089839999999995,null,null,null,null,null,null,null,null,null,null,null,null,null,null,109.9,99.1,107.2,95.2,16.5,81.400000000000006,"06_ISI_PUR",-81.91,"19_EPI, predicted",469.4,32.9,"87_STE_MAL, @294K",459.4,32.200000000000003,"19_SCI_ACD",11,"19_ILO",10.945,"19_SCI_ACD",29.5,"Calculated",842,"48_MIL_SAK",null,null,null,20.8,3,"19_SPI_ACD",22.83,1.5,null,null,41,"19_SCI_ACD"]
[363,"Ketones","3-Methyl 2-butanone","563-80-4","CC(C)C(C)=O","C5H10O",86.132300000000001,108.9,"17_MCC_FIO",null,null,102.2,"17_MCC_FIO",null,null,null,null,null,null,null,null,105.3,97.1,106.1,101.9,6,94.5,"88_WIN",-92,"19_SCI_SYR",427.2,36.799999999999997,"83_UCH_MAJ",370.4,31.9,"19_SCI_ACD",6.7240000000000002,"75_AMB_ELL",12.438000000000001,"19_SCI_ACD",33.200000000000003,"Calculated",815,"36_TIS, @20°C",null,0.63,"19_ILO, @16°C",21.4,3,"19_SPI_ACD",18.579999999999998,2,6,"19_ILO, @20°C",25,"19_SCI_ACD"]
[364,"Ketones","2-Pentanone","107-87-9","CCCC(C)=O","C5H10O",86.132300000000001,105.7,"17_MCC_FIO",null,null,103,"17_MCC_FIO",null,null,null,null,null,null,null,null,83.4,85.4,106.4,101.3,6.1,102,"04_BAK_BIS",-76.900000000000006,"19_SCI_SYR",445.8,38.4,"83_UCH_MAJ",380.8,32.799999999999997,"19_SCI_ACD",4.72,"75_AMB_ELL",5.1459999999999999,"19_SCI_ACD",33.200000000000003,"Calculated",802.3,"54_MAR_RAU",0.47299999999999998,0.58399999999999996,"01_LEW",22.7,3,"19_SPI_ACD",18.579999999999998,2,43,"19_HMDB",22,"19_SCI_ACD"]
[365,"Ketones","3-Pentanone","96-22-0","CCC(=O)CC","C5H10O",86.132300000000001,106.8,"17_MCC_FIO",null,null,99.9,"19_COO",null,null,11.47,"15_DAH_MAR",22.1,"15_DAH_MAR, converted from ID [**]",83.7,85.6,83.4,85.4,106.4,101.3,6.1,102,"88_WIN",-39,"19_SCI_SYR",447,38.5,"83_UCH_MAJ",394.7,34,"19_SCI_ACD",4.7229999999999999,"75_AMB_ELL",4.7729999999999997,"19_SCI_ACD",33.200000000000003,"Calculated",810.09,"08_BAC_PAT",0.44400000000000001,0.54820000000000002,"05_LID",22.7,3,"19_SPI_ACD",18.579999999999998,2,46,"03_YAL_HE",22,"19_SCI_ACD"]
[366,"Ketones","Cyclopropyl methyl ketone","765-43-5","CC(=O)C1CC1","C5H8O",84.116420000000005,null,null,null,null,null,null,null,null,null,null,null,null,null,null,99.2,94.1,107.5,100.5,12.9,114,"86_WEB_DEM",-68.3,"19_SCI_SYR",468.4,39.4,"83_FUC_HAL, average",405.4,34.1,"19_SCI_ACD",null,null,2.68,"19_SCI_ACD",31.8,"Calculated",893.8,"54_MAR_RAU",null,null,null,33.799999999999997,3,"19_SPI_ACD",19.02,1.6,null,null,18,"19_SCI_ACD"]
[367,"Ketones","2-Methyl 3-pentanone","565-69-5","CCC(=O)C(C)C","C6H12O",100.15888,null,null,null,null,null,null,null,null,null,null,null,null,null,null,91.6,90.1,103.1,104.7,2.4,113,"59_ASI_THI, @754 Torr",-66.73,"19_SCI_SYR",404.4,40.5,"75_AMB_ELL",337.5,33.799999999999997,"19_SCI_ACD",2.41,"75_AMB_ELL",3.613,"19_SCI_ACD",34.700000000000003,"Calculated",800,"19_SCI_ACD, @20°C",null,null,null,22.8,3,"19_SPI_ACD",15.97,2,15.5,"19_HMDB",12,"19_SCI_ACD"]
[368,"Ketones","4-Methyl 2-pentanone","108-10-1","CC(C)CC(C)=O","C6H12O",100.15888,105.7,"17_MCC_FIO",null,null,105.5,"17_MCC_FIO",null,null,30.27,"15_DAH_MAR",12.8,"15_DAH_MAR, converted from ID [**]",106.7,97.7,91.6,90.1,103.1,104.7,2.4,117,"10_LYV_EST",-84,"19_SCI_SYR",424.3,42.5,"83_UCH_MAJ, average",344.5,34.5,"19_SCI_ACD",2.5099999999999998,"75_AMB_ELL",2.4260000000000002,"19_SCI_ACD",34.700000000000003,"Calculated",797.12,"08_BAC_PAT",null,null,null,22.8,3,"19_SPI_ACD",15.97,2,19,"19_HMDB",12,"19_SCI_ACD"]
[369,"Ketones","3-Methyl 2-pentanone","565-61-7","CCC(C)C(C)=O","C6H12O",100.15888,null,null,null,null,null,null,null,null,null,null,null,null,null,null,91.6,90.1,102.8,101.1,2.2000000000000002,118,"56_FOS_LAR",-66.73,"19_EPI, predicted",414.3,41.5,"87_STE_MAL",341.5,34.200000000000003,"19_SCI_ACD",null,null,2.4260000000000002,"19_SCI_ACD",34.700000000000003,"Calculated",814.5,"27_SUI_POL",null,null,null,22.8,3,"19_SPI_ACD",15.97,2,null,null,12,"19_SCI_ACD"]
[370,"Ketones","3,3-Dimethyl-2-butanone","75-97-8","CC(=O)C(C)(C)C","C6H12O",100.15888,null,null,null,null,null,null,null,null,null,null,null,null,null,null,113.4,100.6,108.9,101.1,6.6,107,"88_WIN",-52.5,"19_SCI_SYR",382.4,38.299999999999997,"75_AMB_ELL",333.5,33.4,"19_SCI_ACD",4.2699999999999996,"75_AMB_ELL",4.0389999999999997,"19_SCI_ACD",34.700000000000003,"Calculated",722.9,"19_SCI_NLM",null,null,null,22.3,3,"19_SPI_ACD",15.97,2,19,"92_YAL_DAN",14,"19_SCI_ACD"]
[371,"Ketones","2-Hexanone","591-78-6","CCCCC(C)=O","C6H12O",100.15888,null,null,null,null,null,null,null,null,null,null,null,null,null,null,71.900000000000006,77.8,100.3,93.4,3.4,127,"88_WIN",-55.5,"19_SCI_SYR",430.3,43.1,"91_WIB_HAO, average",362.4,36.299999999999997,"19_SCI_ACD",1.5489999999999999,"75_AMB_ELL",1.7729999999999999,"19_SCI_ACD",34.700000000000003,"Calculated",804,"61_LOR",0.62,0.77110000000000001,"98_KIR_OTH, @20°C",24,3,"19_SPI_ACD",15.97,2,17.5,"19_HMDB, @20°C",11,"19_SCI_ACD"]
[372,"Ketones","3-Hexanone","589-38-8","CCCC(=O)CC","C6H12O",100.15888,101.9,"17_MCC_FIO",null,null,93.5,"17_MCC_FIO",null,null,null,null,null,null,null,null,71.900000000000006,77.8,100.3,93.4,3.4,120,"88_WIN",-55.5,"19_SCI_SYR",405.4,40.6,"83_UCH_MAJ, average",353.4,35.4,"19_SCI_ACD",1.859,"75_AMB_ELL",1.613,"19_SCI_ACD",34.700000000000003,"Calculated",821.6,"85_KUR_MAR, @20°C",null,null,null,24,3,"19_SPI_ACD",15.97,2,14.7,"19_HMDB, unknown",11,"19_SCI_ACD"]
[373,"Ketones","3,3-Dimethyl-2-pentanone","20669-04-9","CCC(C)(C)C(C)=O","C7H14O",114.18546000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,104.6,96.7,106.1,96.2,6.5,120,"59_STI_MAY",-48.23,"19_EPI, predicted",null,null,null,320.5,36.6,"19_SCI_ACD",null,null,1.44,"19_SCI_ACD",35.700000000000003,"Calculated",808,"19_SCI_ACD, @20°C",null,null,null,23.4,3,"19_SPI_ACD",14.01,2,null,null,6.4,"19_SCI_ACD"]
[374,"Ketones","4,4-Dimethyl-2-pentanone","590-50-1","CC(=O)CC(C)(C)C","C7H14O",114.18546000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,104.6,96.7,106.5,100.6,1.8,126,"66_WAL_VOS",-64,"19_SCI_SYR",null,null,null,320.5,36.6,"19_SCI_ACD",null,null,1.44,"19_SCI_ACD",35.700000000000003,"Calculated",816.5,"55_GAY_CAU, @20°C",null,null,null,23.4,3,"19_SPI_ACD",14.01,2,null,null,6.4,"19_SCI_ACD"]
[375,"Ketones","3,4-Dimethyl-2-pentanone","565-78-6","CC(C)C(C)C(C)=O","C7H14O",114.18546000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,102.7,95.9,98.7,92.7,8,137.5,"59_HAR_LEV, average",-65.849999999999994,"19_EPI, predicted",null,null,null,320.5,36.6,"19_SCI_ACD",null,null,1.466,"19_SCI_ACD",35.700000000000003,"Calculated",804,"19_SCI_ACD, @20°C",null,null,null,22.9,3,"19_SPI_ACD",14.01,2,null,null,6.3,"19_SCI_ACD"]
[376,"Ketones","2,4-Dimethyl-3-pentanone","565-80-0","CC(C)C(=O)C(C)C","C7H14O",114.18546000000001,99,"19_COO",null,null,92.5,"19_COO",null,null,17.809999999999999,"15_DAH_MAR",16.899999999999999,"15_DAH_MAR, converted from ID [**]",96.9,93,102.7,95.9,98.4,92,7,125,"88_WIN",-69,"19_SCI_SYR",364.3,41.6,"70_SEL, average",297.8,34,"19_SCI_ACD",null,null,1.466,"19_SCI_ACD",35.700000000000003,"Calculated",803.9,"51_LIB_GAB, @20°C",null,null,null,22.9,3,"19_SPI_ACD",14.01,2,5.7,"19_HMDB",6.3,"19_SCI_ACD"]
[377,"Ketones","3-Ethyl-2-pentanone","6137-03-07","CCC(CC)C(C)=O","C7H14O",114.18546000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,78.8,82.5,98.2,91.1,-2.2000000000000002,136.5,"27_SUI_POL, average",-54.26,"19_EPI, predicted",null,null,null,329.3,37.6,"19_SCI_ACD",null,null,0.88300000000000001,"19_SCI_ACD",35.700000000000003,"Calculated",823,"60_PLA_MEL, @20°C",null,null,null,23.9,3,"19_SPI_ACD",14.01,2,null,null,5.6,"19_SCI_ACD"]
[378,"Ketones","3-Methyl-2-hexanone","2550-21-2","CCCC(C)C(C)=O","C7H14O",114.18546000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,78.8,82.5,98.3,99,-1.3,143.5,"19_SCI_SYR",-54.26,"19_EPI, predicted",null,null,null,333.7,38.1,"19_SCI_ACD",null,null,0.70899999999999996,"19_SCI_ACD",35.700000000000003,"Calculated",828,"33_POW_MUR",null,null,null,23.9,3,"19_SPI_ACD",14.01,2,null,null,5.6,"19_SCI_ACD"]
[379,"Ketones","4-Methyl-2-hexanone","105-42-0","CCC(C)CC(C)=O","C7H14O",114.18546000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,78.8,82.5,98.3,99,-1.3,137,"59_DJE_GEL",-54.26,"19_EPI, predicted",null,null,null,329.3,37.6,"19_SCI_ACD",null,null,0.88300000000000001,"19_SCI_ACD",35.700000000000003,"Calculated",935.1,"41_COP_HOF",null,null,null,23.9,3,"19_SPI_ACD",14.01,2,null,null,5.6,"19_SCI_ACD"]
[380,"Ketones","5-Methyl-2-hexanone","110-12-3","CC(C)CCC(C)=O","C7H14O",114.18546000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,78.8,82.5,98.2,99.6,-0.4,144,"19_SCI_SYR",-74,"19_SCI_SYR",null,null,null,333.7,38.1,"19_SCI_ACD",0.6,"19_ILO, @20°C",0.69299999999999995,"19_SCI_ACD",35.700000000000003,"Calculated",888,"19_SCI_NLM, @20°C",0.77,0.86709999999999998,"98_KIR_OTH, @20°C",23.9,3,"19_SPI_ACD",14.01,2,5.4,"19_HMDB",5.6,"19_SCI_ACD"]
[381,"Ketones","2-Methyl-3-hexanone","7379-12-06","CCCC(=O)C(C)C","C7H14O",114.18546000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,78.8,82.5,98.2,99.6,-0.4,133,"55_MOR_YOU",-54.26,"19_EPI, predicted",361.7,41.3,"87_STE_MAL, @311K",325.8,37.200000000000003,"19_SCI_ACD",null,null,1.087,"19_SCI_ACD",35.700000000000003,"Calculated",842.8,"83_KUR_MAR, @20°C",null,null,null,23.9,3,"19_SPI_ACD",14.01,2,null,null,5.6,"19_SCI_ACD"]
[382,"Ketones","4-Methyl-3-hexanone","17042-16-9","CCC(C)C(=O)CC","C7H14O",114.18546000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,78.8,82.5,98.3,99,-1.3,134.5,"19_SCI_SYR",-54.26,"19_EPI, predicted",null,null,null,325.8,37.200000000000003,"19_SCI_ACD",null,null,1.0760000000000001,"19_SCI_ACD",35.700000000000003,"Calculated",806,"19_SCI_ACD, @20°C",null,null,null,23.9,3,"19_SPI_ACD",14.01,2,null,null,5.6,"19_SCI_ACD"]
[383,"Ketones","5-Methyl-3-hexanone","623-56-3","CCC(=O)CC(C)C","C7H14O",114.18546000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,78.8,82.5,98.2,99.6,-0.4,135,"64_COL_VAR",-54.26,"19_EPI, predicted",null,null,null,329.3,37.6,"19_SCI_ACD",null,null,0.88300000000000001,"19_SCI_ACD",35.700000000000003,"Calculated",816,"64_COL_VAR",null,null,null,23.9,3,"19_SPI_ACD",14.01,2,null,null,5.6,"19_SCI_ACD"]
[384,"Ketones","3-Heptanone","106-35-4","CCCCC(=O)CC","C7H14O",114.18546000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,60.3,68.8,90.2,89.1,0.3,147,"06_ISI_PUR",-39,"19_SCI_SYR",null,null,null,337.2,38.5,"19_SCI_ACD",0.187,"19_ILO",0.56299999999999994,"19_SCI_ACD",35.700000000000003,"Calculated",812.8,"50_HEN_PIL",0.84,1.0331999999999999,"81_KIR_OTH, @20°C",25,3,"19_SPI_ACD",14.01,2,4.3,"19_HMDB, @20°C",5,"19_SCI_ACD"]
[385,"Ketones","3,3,4-Trimethyl-2-pentanone","5340-47-6","CC(C)C(C)(C)C(C)=O","C8H16O",128.21204,null,null,null,null,null,null,null,null,null,null,null,null,null,null,111.8,99.9,108.2,98.7,13.6,152,"56_CON, average",-47.41,"19_EPI, predicted",null,null,null,294,37.700000000000003,"19_SCI_ACD",null,null,0.83899999999999997,"19_SCI_ACD",36.5,"Calculated",810,"19_SCI_ACD, @20°C",null,null,null,23.4,3,"19_SPI_ACD",12.48,2,null,null,3.3,"19_SCI_ACD"]
[386,"Ketones","4-Heptanone","123-19-3","CCCC(=O)CCC","C7H14O",114.18546000000001,86.6,"19_COO",null,null,89.1,"19_COO",null,null,null,null,null,null,null,null,60.3,68.8,90.2,89.1,0.3,144,"06_ISI_PUR",-33,"19_SCI_SYR",418.6,47.8,"95_CHI_HOS",333.7,38.1,"19_SCI_ACD",0.7,"19_ILO, @20°C",0.69299999999999995,"19_SCI_ACD",35.700000000000003,"Calculated",818.5,"82_GAZ_BEL, @20°C",7.4000000000000003E-3,8.9999999999999993E-3,"07_LEW, @20°C",25,3,"19_SPI_ACD",14.01,2,3.19,"03_YAL_HE",5,"19_SCI_ACD"]
[387,"Ketones","3,4,4-Trimethyl-2-pentanone","5340-45-4","CC(C(C)=O)C(C)(C)C","C8H16O",128.21204,null,null,null,null,null,null,null,null,null,null,null,null,null,null,111.8,99.9,107.7,99,12.1,147.19999999999999,"34_KLI_DRA, @766 Torr",-47.41,"19_EPI, predicted",null,null,null,294,37.700000000000003,"19_SCI_ACD",null,null,0.83899999999999997,"19_SCI_ACD",36.5,"Calculated",826,"34_KLI_DRA, @20°C",null,null,null,23.4,3,"19_SPI_ACD",12.48,2,null,null,3.3,"19_SCI_ACD"]
[388,"Ketones","2,2,4-Trimethyl-3-pentanone","5857-36-3","CC(C)C(=O)C(C)(C)C","C8H16O",128.21204,null,null,null,null,null,null,null,null,null,null,null,null,null,null,111.8,99.9,107.4,99.6,10.199999999999999,136,"59_FOL_WEL, average",-47.41,"19_EPI, predicted",null,null,null,273,35,"19_SCI_ACD",null,null,0.995,"19_SCI_ACD",36.5,"Calculated",807.5,"50_NAM_ZAB, @20°C",null,null,null,23.4,3,"19_SPI_ACD",12.48,2,null,null,3.3,"19_SCI_ACD"]
[389,"Ketones","2,4-Dimethyl-3-hexanone","18641-70-8","CCC(C)C(=O)C(C)C","C8H16O",128.21204,null,null,null,null,null,null,null,null,null,null,null,null,null,null,87.5,87.8,95.1,91.3,1.7,145,"50_WHI_WHI",-53.48,"19_EPI, predicted",331.5,42.5,"87_STE_MAL, @365K",301.8,38.700000000000003,"19_SCI_ACD",null,null,0.53200000000000003,"19_SCI_ACD",36.5,"Calculated",809,"19_SCI_ACD, @20°C",null,null,null,23.9,3,"19_SPI_ACD",12.48,2,null,null,2.9,"19_SCI_ACD"]
[390,"Ketones","2,5-Dimethyl-3-hexanone","1888-57-9","CC(C)CC(=O)C(C)C","C8H16O",128.21204,null,null,null,null,null,null,null,null,null,null,null,null,null,null,87.5,87.8,94.5,91.3,1,148,"28_KAN_YAG",-53.48,"19_EPI, predicted",null,null,null,301.8,38.700000000000003,"19_SCI_ACD",null,null,0.53200000000000003,"19_SCI_ACD",36.5,"Calculated",830.3,"53_SOK, @20°C",null,null,null,23.9,3,"19_SPI_ACD",12.48,2,null,null,2.9,"19_SCI_ACD"]
[391,"Ketones","4,5-Dimethyl-3-hexanone","6137-14-0","CCC(=O)C(C)C(C)C","C8H16O",128.21204,null,null,null,null,null,null,null,null,null,null,null,null,null,null,87.5,87.8,95.1,91.3,1.7,152,"39_COL_MOS, average, @730 Torr",null,null,null,null,null,301.8,38.700000000000003,"19_SCI_ACD",null,null,0.53200000000000003,"19_SCI_ACD",36.5,"Calculated",826,"39_COL_MOS, @19°C",null,null,null,23.9,3,"19_SPI_ACD",12.48,2,null,null,2.9,"19_SCI_ACD"]
[392,"Ketones","2,6-Dimethyl-4-heptanone","108-83-8","CC(C)CC(=O)CC(C)C","C9H18O",142.23862,null,null,null,null,null,null,null,null,null,null,null,null,null,null,73.5,78.900000000000006,89.8,89.6,-3.7,168,"11_LUO_CHE",-41.5,"19_SCI_SYR",357.8,50.9,"70_SEL, average",286.10000000000002,40.700000000000003,"19_SCI_ACD",0.23,"19_ILO, @20°C",0.19700000000000001,"19_SCI_ACD",37.200000000000003,"Calculated",801.2,"57_SMI_MOS",null,null,null,24.7,3,"19_SPI_ACD",11.25,2,2.64,"92_YAL_DAN, @24°C",1.4,"19_SCI_ACD"]
[393,"Ketones","2,3-Butanedione","431-03-8","CC(=O)C(=O)C","C4H6O2",86.089240000000004,null,null,null,null,null,null,null,null,null,null,null,null,null,null,114.6,101.1,123.5,123.5,11.1,88,"87_SCH",-2.4,"19_SCI_SYR",447.2,38.5,"87_STE_MAL, @288K",381,32.799999999999997,"19_SCI_ACD",7.6,"19_ILO",8.3059999999999992,"19_SCI_ACD",22,"Calculated",990,"19_SCI_NLM, @15°C",null,null,null,26.5,3,"19_SPI_ACD",37.17,1.5,200,"19_ILO, @20°C",169,"19_SCI_ACD"]
[394,"Ketones","dihydro-5-methyl-2(3H)-furanone (gamma-valerolactone)","108-29-2","CC1CCC(=O)O1","C5H8O2",100.11582,100,"19_COO",null,null,100,"19_COO",null,null,null,null,null,null,null,null,104.6,96.7,100.7,90.1,11.8,207,"04_BAK_BIS",-31,"08_HOR_MEH",547.4,54.8,"90_LUI_LEI, average",442.5,44.3,"19_SCI_ACD",null,null,3.1E-2,"19_SCI_ACD",24.2,"11_YAN_CHR",1050,"45_GLI_COP",null,null,null,29.4,3,"19_SPI_ACD",31.96,1.6,null,null,35,"19_SCI_ACD"]
[395,"Ketones","3-(Propan-2-yloxy)butan-2-one",null,"CC(C)OC(C)C(C)=O","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,82.9,85.1,104.7,93.9,15,null,null,null,null,null,null,null,null,null,null,null,null,null,null,30,"Calculated",null,null,null,null,null,null,null,null,24.58,2]
[396,"Cyclic ketones","Cyclopentanone","120-92-3","O=C1CCCC1","C5H8O",84.116420000000005,101.3,"58_ASTM, converted",156,"58_ASTM",89.4,"58_ASTM",124,"58_ASTM",null,null,9,"14_YAN_RAT",null,null,96.7,92.8,101.5,89.7,14,130,"03_NAI_SUN",-51.3,"19_SCI_SYR",513.6,43.2,"89_AZA, average",431.5,36.299999999999997,"19_SCI_ACD",1.52,"89_DAU_DAN",1.2929999999999999,"19_SCI_ACD",31.8,"Calculated",944.07,"11_ILO_JAF",null,null,null,34,3,"19_SPI_ACD",19.02,1.6,0.06,"17_MCC_FIO",23,"19_SCI_ACD"]
[397,"Cyclic ketones","2-Methylcyclopentanone","1120-72-5","CC1CCCC1=O","C6H10O",98.143000000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,97.4,93.2,103.9,93.6,11.1,140,"90_JED_MIS",-75,"19_SCI_SYR",null,null,null,386.2,37.9,"19_SCI_ACD",null,null,0.77300000000000002,"19_SCI_ACD",33.4,"Calculated",919.6,"59_KAZ_LIB, @20°C",null,null,null,28.8,3,"19_SPI_ACD",16.3,1.67,null,null,12,"19_SCI_ACD"]
[398,"Cyclic ketones","3-Methylcyclopentanone","1757-42-2","CC1CCC(=O)C1","C6H10O",98.143000000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,97.4,93.2,103.9,93.6,11.1,143,"32_NEN_ION",-32.369999999999997,"19_EPI, predicted",null,null,null,386.2,37.9,"19_SCI_ACD",null,null,0.77300000000000002,"19_SCI_ACD",33.4,"Calculated",919.2,"38_VOG, @20°C",null,null,null,28.8,3,"19_SPI_ACD",16.3,1.67,null,null,12,"19_SCI_ACD"]
[399,"Cyclic ketones","Cyclohexanone","108-94-1","C1CCC(=O)CC1","C6H10O",98.143000000000001,101.3,"58_ASTM",132,"58_ASTM",87.7,"58_ASTM",122,"58_ASTM",32.79,"15_DAH_MAR",12.3,"15_DAH_MAR, converted from ID [**]",107.8,98.2,92.7,90.8,98.9,87.9,12.3,157,"07_RIB_CAR",-31,"19_SCI_SYR",470.7,46.2,"95_CHI_HOS",399.4,39.200000000000003,"19_SCI_ACD",0.5,"19_ILO, @20°C",0.39900000000000002,"19_SCI_ACD",35,"12_BLA_BEA",945.5,"38_VOG, @20°C",2.2000000000000002,2.3256000000000001,"98_KIR_OTH",32.5,3,"19_SPI_ACD",16.3,1.67,25,"19_HMDB",15,"19_SCI_ACD"]
[400,"Cyclic ketones","2,2-Dimethylcyclopentanone","4541-32-6","CC1(C)CCCC1=O","C7H12O",112.16958,null,null,null,null,null,null,null,null,null,null,null,null,null,null,108.1,98.3,102.3,93.8,4.0999999999999996,143,"57_GAU_GER",-11.75,"19_EPI, predicted",null,null,null,343.2,38.5,"19_SCI_ACD",null,null,0.57199999999999995,"19_SCI_ACD",34.700000000000003,"Calculated",893.8,"26_HAL_COR, @12.5°C",null,null,null,27.1,3,"19_SPI_ACD",14.26,1.71,null,null,9.8000000000000007,"19_SCI_ACD"]
[401,"Cyclic ketones","3,3-Dimethylcyclopentanone","20500-49-6","CC1(C)CCC(=O)C1","C7H12O",112.16958,null,null,null,null,null,null,null,null,null,null,null,null,null,null,108.1,98.3,102.3,93.8,4.0999999999999996,152.5,"43_HEN, average, @748 Torr",-11.75,"19_EPI, predicted",null,null,null,343.2,38.5,"19_SCI_ACD",null,null,0.57199999999999995,"19_SCI_ACD",34.700000000000003,"Calculated",907,"19_SCI_ACD, @20°C",null,null,null,27.1,3,"19_SPI_ACD",14.26,1.71,null,null,9.8000000000000007,"19_SCI_ACD"]
[402,"Cyclic ketones","2,5-Dimethylcyclopentanone","4041-09-02","CC1CCC(C)C1=O","C7H12O",112.16958,null,null,null,null,null,null,null,null,null,null,null,null,null,null,98,93.5,105.2,100,6.3,147,"68_FEL_SEI, @750 Torr",-24.32,"19_EPI, predicted",null,null,null,342.3,38.4,"19_SCI_ACD",null,null,0.61599999999999999,"19_SCI_ACD",34.700000000000003,"Calculated",912.3,"61_SYK_NOV, @20°C",null,null,null,25.7,3,"19_SPI_ACD",14.26,1.71,null,null,5.8,"19_SCI_ACD"]
[403,"Cyclic ketones","2-Methylcyclohexanone","583-60-8","CC1CCCCC1=O","C7H12O",112.16958,null,null,null,null,null,null,null,null,null,null,null,null,null,null,93.5,91.2,100.6,89.3,9.1,165,"07_SHO_REZ",-14,"38_CHI",null,null,null,356.6,40,"19_SCI_ACD",null,null,0.27200000000000002,"19_SCI_ACD",34.700000000000003,"Calculated",925,"53_PLA_LIB, @20°C",null,null,null,28.4,3,"19_SPI_ACD",14.26,1.71,"insoluble","19_NIO",7.2,"19_SCI_ACD"]
[404,"Cyclic ketones","3-Methylcyclohexanone","591-24-2","CC1CCCC(=O)C1","C7H12O",112.16958,null,null,null,null,null,null,null,null,null,null,null,null,null,null,93.5,91.2,100.6,89.3,9.1,169,"06_ZHA_WAN",-73.5,"38_CHI",null,null,null,361.1,40.5,"19_SCI_ACD",null,null,0.21099999999999999,"19_SCI_ACD",34.700000000000003,"Calculated",913.9,"15_AUW_HIN",null,null,null,28.4,3,"19_SPI_ACD",14.26,1.71,null,null,7.2,"19_SCI_ACD"]
[405,"Cyclic ketones","4-Methylcyclohexanone","589-92-4","CC1CCC(=O)CC1","C7H12O",112.16958,null,null,null,null,null,null,null,null,null,null,null,null,null,null,93.5,91.2,100.6,89.3,9.1,170,"38_VOG",-40.6,"38_CHI",null,null,null,356.6,40,"19_SCI_ACD",null,null,0.2,"19_SCI_ACD",34.700000000000003,"Calculated",911.9,"15_AUW_HIN",null,null,null,28.4,3,"19_SPI_ACD",14.26,1.71,null,null,7.2,"19_SCI_ACD"]
[406,"Cyclic ketones","2,2-Dimethylcyclohexanone","1193-47-1","CC1(CCCCC1=O)C","C8H14O",126.19616000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,105.5,97.1,100.8,91.6,1.3,170.5,"57_KIN_KIN, average",-20.5,"19_SCI_SYR",null,null,null,322.5,40.700000000000003,"19_SCI_ACD",null,null,0.19500000000000001,"19_SCI_ACD",35.6,"Calculated",914.7,"38_ADA_MAR",null,null,null,27,3,"19_SPI_ACD",12.68,1.75,null,null,6.1,"19_SCI_ACD"]
[407,"Cyclic ketones","3,3-Dimethylcyclohexanone","2979-19-3","CC1(CCCC(=O)C1)C","C8H14O",126.19616000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,105.5,97.1,100.8,91.6,1.3,180,"19_SCI_SYR",-1.0900000000000001,"19_EPI, predicted",null,null,null,322.5,40.700000000000003,"19_SCI_ACD",null,null,0.19500000000000001,"19_SCI_ACD",35.6,"Calculated",906,"14_AUW_LAN, @20°C",null,null,null,27,3,"19_SPI_ACD",12.68,1.75,null,null,6.1,"19_SCI_ACD"]
[408,"Cyclic ketones","4,4-Dimethylcyclohexanone","4255-62-3","CC1(CCC(=O)CC1)C","C8H14O",126.19616000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,105.5,97.1,100.8,91.6,1.3,170.6,"19_SCI_ACD",38,"36_MIL_ADA",null,null,null,322.5,40.700000000000003,"19_SCI_ACD",null,null,0.19500000000000001,"19_SCI_ACD",35.6,"Calculated",930,"14_AUW_LAN, @20°C",null,null,null,27,3,"19_SPI_ACD",12.68,1.75,null,null,6.1,"19_SCI_ACD"]
[409,"Cyclic ketones","2,3-Dimethylcyclohexanone","13395-76-1","CC1CCCC(=O)C1C","C8H14O",126.19616000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,94.3,91.6,100.4,89.3,3.4,181,"49_HOR_HOR, average",-13.73,"19_EPI, predicted",null,null,null,327.3,41.3,"19_SCI_ACD",null,null,0.14299999999999999,"19_SCI_ACD",35.6,"Calculated",915.9,"31_COR_MAU, @20°C",null,null,null,25.7,3,"19_SPI_ACD",12.68,1.75,null,null,3.5,"19_SCI_ACD"]
[410,"Cyclic ketones","2,4-Dimethylcyclohexanone","823-55-2","CC1CCC(=O)C(C1)C","C8H14O",126.19616000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,94.3,91.6,101.6,93.2,3.8,176.5,"63_SUZ_EGA, average",-13.73,"19_EPI, predicted",null,null,null,327.3,41.3,"19_SCI_ACD",null,null,0.14299999999999999,"19_SCI_ACD",35.6,"Calculated",907.4,"14_HAL, @20°C",null,null,null,25.7,3,"19_SPI_ACD",12.68,1.75,null,null,3.5,"19_SCI_ACD"]
[411,"Cyclic ketones","2,5-Dimethylcyclohexanone","932-51-4","CC1CCC(C(=O)C1)C","C8H14O",126.19616000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,94.3,91.6,102.5,95.3,5.2,178,"50_ANZ_AUB",-13.73,"19_EPI, predicted",null,null,null,323.3,40.799999999999997,"19_SCI_ACD",null,null,0.18099999999999999,"19_SCI_ACD",35.6,"Calculated",902.5,"25_GOD_BED, @20°C",null,null,null,25.7,3,"19_SPI_ACD",12.68,1.75,null,null,3.5,"19_SCI_ACD"]
[412,"Cyclic ketones","2,6-Dimethylcyclohexanone","2816-57-1","CC1CCCC(C1=O)C","C8H14O",126.19616000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,94.3,91.6,101.6,93.2,3.8,172.5,"54_KIN_KIN, average",-13.73,"19_EPI, predicted",null,null,null,327.3,41.3,"19_SCI_ACD",null,null,0.14299999999999999,"19_SCI_ACD",35.6,"Calculated",915,"47_MOU_JAC",null,null,null,25.7,3,"19_SPI_ACD",12.68,1.75,null,null,3.5,"19_SCI_ACD"]
[413,"Cyclic ketones","3,4-Dimethylcyclohexanone","5465-09-08","CC1CCC(=O)CC1C","C8H14O",126.19616000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,94.3,91.6,100.4,89.3,3.4,187,"20_AUW",-13.73,"19_EPI, predicted",null,null,null,335.2,42.3,"19_SCI_ACD",null,null,8.5999999999999993E-2,"19_SCI_ACD",35.6,"Calculated",906,"20_AUW, @20°C",null,null,null,25.7,3,"19_SPI_ACD",12.68,1.75,null,null,3.5,"19_SCI_ACD"]
[414,"Cyclic ketones","3,5-Dimethylcyclohexanone","2320-30-1","CC1CC(CC(=O)C1)C","C8H14O",126.19616000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,94.3,91.6,101.6,93.2,3.8,182,"55_ZIE_SCH, average",63.5,"50_HAR_ROB",null,null,null,332,41.9,"19_SCI_ACD",null,null,0.108,"19_SCI_ACD",35.6,"Calculated",893,"55_ZIE_SCH, @20°C",null,null,null,25.7,3,"19_SPI_ACD",12.68,1.75,null,null,3.5,"19_SCI_ACD"]
[415,"Aldehydes","n-Propionaldehyde","123-38-6","CCC=O","C3H6O",58.079140000000002,null,null,null,null,null,null,null,null,null,null,null,null,null,null,56.6,64.8,111.8,105.4,13.2,49,"07_RIB_CAR",-80,"19_SCI_SYR",509.6,29.6,"72_COU_LEE",487.3,28.3,"19_SCI_ACD",31.3,"19_ILO, @20°C",39.863,"19_SCI_ACD",28.4,"Calculated",805.8,"37_PAR_COO, @20°C",0.31669999999999998,0.39290000000000003,"86_RID_BUN, @26.7°C",20.5,3,"19_SPI_ACD",27.55,2,306,"19_HMDB",28,"19_SCI_ACD"]
[416,"Aldehydes","Acrolein","107-02-8","C=CC=O","C3H4O",56.06326,null,null,null,null,null,null,null,null,null,null,null,null,null,null,84.9,86.3,107.7,94.7,16.7,53.46,"21_MOU_BOU",-87.7,"19_SCI_SYR",576.1,32.299999999999997,"87_STE_MAL, @265K",528,29.6,"19_SCI_ACD",29,"19_ILO, @20°C",34.796999999999997,"19_SCI_ACD",26,"Calculated",838.9,"21_MOU_BOU, @20°C",0.35,0.41720000000000002,"02_ETZ, @20°C",20.2,3,"19_SPI_ACD",28.54,1.33,212,"19_HMDB",66.2,"19_SCI_ACD"]
[417,"Aldehydes","n-Butyraldehyde","123-72-8","CCCC=O","C4H8O ",72.105720000000005,null,null,null,null,null,null,null,null,null,null,null,null,null,null,38.299999999999997,44,107.8,99.6,9.6999999999999993,75,"79_POJ",-99,"19_SCI_SYR",460.4,33.200000000000003,"95_CHI_HOS",442.4,31.9,"19_SCI_ACD",12.2,"19_ILO, @20°C",12.798999999999999,"19_SCI_ACD",31.3,"Calculated",817,"86_KAT_KAG, @20°C",0.45,0.55079999999999996,"00_COR_FIS, @20°C",22.5,3,"19_SPI_ACD",22.19,2,71,"19_HMDB",14,"19_SCI_ACD"]
[418,"Aldehydes","Methacrolein","78-85-3","CC(=C)C=O","C4H6O",70.089839999999995,null,null,null,null,null,null,null,null,null,null,null,null,null,null,84.9,86.3,106.6,93.2,17.5,68.400000000000006,"62_FAR_MIR",-81,"19_SCI_SYR",null,null,null,442.3,31,"19_SCI_ACD",16,"19_ILO, @20°C",18.931999999999999,"19_SCI_ACD",29.5,"Calculated",845,"62_FAR_MIR, @20°C",null,0.59,"19_ILO, @20°C",20.8,3,"19_SPI_ACD",22.83,1.5,60,"19_ILO, @20°C",45,"19_SCI_ACD"]
[419,"Aldehydes","trans-Crotonaldehyde","123-73-9","CC=CC=O","C4H6O",70.089839999999995,null,null,null,null,null,null,null,null,null,null,null,null,null,null,83.5,85.5,108.2,95.8,17.2,103,"51_RAP_SON, average",-76,"19_SCI_SYR",522.20000000000005,36.6,"02_STE_CHI_2, @320K",489.4,34.299999999999997,"19_SCI_ACD",4,"19_ILO, @20°C",0.187,"19_SCI_ACD",29.5,"Calculated",869,"19_SCI_NLM, @20°C",null,null,null,23.1,3,"19_SPI_ACD",22.83,1.5,165,"19_ILO, @20°C, average",39,"19_SCI_ACD"]
[420,"Esters","Methyl formate","107-31-3","COC=O","C2H4O2",60.051960000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,113.3,100.6,118.4,117.7,-0.2,32,"88_WIN",-99,"19_SCI_SYR",492.9,29.6,"87_STE_MAL, @292K",464.6,27.9,"19_SCI_ACD",64,"19_ILO, @20°C",97.591999999999999,"19_SCI_ACD",14.5,"Calculated",1185,"66_KHA_VIN, @20°C",0.32500000000000001,0.27429999999999999,"00_LID",21.4,3,"19_SPI_ACD",53.29,2,300,"19_ILO, @20°C",40,"19_SCI_ACD"]
[421,"Esters","Methyl acetate","79-20-9","COC(C)=O","C3H6O2",74.078540000000004,120,"17_MCC_FIO, >",null,null,120,"17_MCC_FIO, >",null,null,null,null,null,null,null,null,113.3,100.6,116,117.8,-0.8,57,"07_RIB_CAR",-98,"19_SCI_SYR",440.1,32.6,"79_SUN_SVE",409,30.3,"19_SCI_ACD",23.1,"19_ILO, @20°C",49.061999999999998,"19_SCI_ACD",19.899999999999999,"Calculated",928,"10_RED_RED",0.36399999999999999,0.39219999999999999,"14_HAY",21.8,3,"19_SPI_ACD",43.2,2,244,"19_ILO, @20°C",81.5,"19_SCI_ACD"]
[422,"Esters","Ethyl formate","109-94-4","CCOC=O","C3H6O2",74.078540000000004,null,null,null,null,null,null,null,null,null,null,null,null,null,null,104.7,96.8,116.6,119.6,1.1000000000000001,54,"88_WIN",-79.599999999999994,"19_SCI_SYR",426.6,31.6,"76_CIH_HYN, @304K",403.6,29.9,"19_SCI_ACD",null,null,32.264000000000003,"19_SCI_ACD",19.899999999999999,"Calculated",917,"85_KHA_PAS",null,null,null,23.5,3,"19_SPI_ACD",43.2,2,88.2,"19_HMDB",20,"19_SCI_ACD"]
[423,"Esters","Methyl propanoate","554-12-1","CCC(=O)OC","C4H8O2",88.105119999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,104.6,96.7,112.1,110.7,0.6,81,"09_HES_SUM",-87.5,"19_SCI_SYR",null,null,null,365.5,32.200000000000003,"19_SCI_ACD",8.5,"19_ILO, @20°C",19.065000000000001,"19_SCI_ACD",23.6,"Calculated",913,"04_OSW_OSW",null,null,null,23.6,3,"19_SPI_ACD",36.32,2,62.4,"19_HMDB",39,"19_SCI_ACD"]
[424,"Esters","Ethyl acetate","141-78-6","CCOC(C)=O","C4H8O2",88.105119999999999,118,"17_MCC_FIO",null,null,120,"17_MCC_FIO, >",null,null,null,null,null,null,null,null,104.6,96.7,115.6,119.1,0.6,77,"88_WIN",-83.6,"19_SCI_SYR",397.3,35,"95_CHI_HOS",362.1,31.9,"19_SCI_ACD",10,"19_ILO, @20°C",14.932,"19_SCI_ACD",23.6,"Calculated",1109.3,"10_DEE_BAH",0.42299999999999999,0.38140000000000002,"14_HAY",23.6,3,"19_SPI_ACD",36.32,2,80,"19_HMDB",38,"19_SCI_ACD"]
[425,"Esters","Propyl formate","110-74-7","CCCOC=O","C4H8O2",88.105119999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,95.9,92.4,110.4,103.5,2.8,80.5,"08_UDR_BOL",-92.9,"19_SCI_SYR",425.6,37.5,"80_SVO_UCH",381.4,33.6,"19_SCI_ACD",null,null,10.706,"19_SCI_ACD",23.6,"Calculated","901, @20°C","08_UDR_BOL",null,null,null,25.1,3,"19_SPI_ACD",36.32,2,22,"19_HMDB, @22°C",9.6999999999999993,"19_SCI_ACD"]
[426,"Esters","Isopropyl formate","625-55-8","CC(C)OC=O","C4H8O2",88.105119999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,111.9,100,115.1,120.1,0.5,68,"88_WIN",-80,"19_SCI_SYR",391.6,34.5,"87_STE_MAL, @236K",354.1,31.2,"19_SCI_ACD",18.399999999999999,"84_BOU_FRI",16.931999999999999,"19_SCI_ACD",23.6,"Calculated",872.8,"19_SCI_NLM, @20 °C",null,null,null,23.5,3,"19_SPI_ACD",36.32,2,20.7,"19_HMDB",11,"19_SCI_ACD"]
[427,"Esters","Methyl butanoate","623-42-7","CCCC(=O)OC","C5H10O2",102.1317,107.2,"17_MCC_FIO",null,null,105,"17_MCC_FIO",null,null,null,null,6.4,"07_SZY_MCF",118.3,102.7,95.7,92.3,107.6,103.5,2.2999999999999998,102,"06_ISI_PUR",-85.8,"19_SCI_SYR",397.5,40.6,"02_GEN_MIL",335.8,34.299999999999997,"19_SCI_ACD",4.28,"02_GEN_MIL",4.1459999999999999,"19_SCI_ACD",26.3,"Calculated",898,"16_LEB_BOO",null,null,null,24.9,3,"19_SPI_ACD",31.33,2,15,"19_HMDB",18,"19_SCI_ACD"]
[428,"Esters","Methyl isobutyrate","547-63-7","COC(=O)C(C)C","C5H10O2",102.1317,103.6,"17_MCC_FIO",null,null,104.7,"17_MCC_FIO",null,null,null,null,null,null,null,null,111.8,99.9,106.6,103.9,0.8,94,"79_SER_SHI, average",-84.7,"19_SCI_SYR",null,null,null,326,33.299999999999997,"19_SCI_ACD",null,null,6.7190000000000003,"19_SCI_ACD",26.3,"Calculated",882,"11_YOU, @20°C",null,null,null,23.6,3,"19_SPI_ACD",31.33,2,null,null,20,"19_SCI_ACD"]
[429,"Esters","Ethyl propanoate","105-37-3","CCOC(=O)CC","C5H10O2",102.1317,null,null,null,null,null,null,null,null,null,null,null,null,null,null,95.7,92.3,113.8,110.8,2.2999999999999998,99,"04_BAK_BIS",-73.900000000000006,"19_SCI_SYR",384.8,39.299999999999997,"80_SVO_UCH",328,33.5,"19_SCI_ACD",4.7729999999999997,"84_PER_GRE",5.9329999999999998,"19_SCI_ACD",26.3,"Calculated",884.93,"04_OSW_OSW",null,null,null,24.9,3,"19_SPI_ACD",31.33,2,19.2,"19_HMDB",18,"19_SCI_ACD"]
[430,"Esters","Propyl acetate","109-60-4","CCCOC(C)=O","C5H10O2",102.1317,null,null,null,null,null,null,null,null,null,null,null,null,null,null,95.7,92.3,107.6,103.5,2.2999999999999998,102,"04_BAK_BIS",-93,"19_SCI_SYR",369.1,37.700000000000003,"95_CHI_HOS",332.9,34,"19_SCI_ACD",3.3,"19_ILO, @20°C",4.6929999999999996,"19_SCI_ACD",26.3,"Calculated",882,"04_OSW_OSW",0.54400000000000004,0.61680000000000001,"11_HAY",24.9,3,"19_SPI_ACD",31.33,2,18.899999999999999,"19_HMDB, @20°C",18,"19_SCI_ACD"]
[431,"Esters","Isopropyl acetate","108-21-4","CC(C)OC(C)=O","C5H10O2",102.1317,120,"17_MCC_FIO, >",null,null,120,"19_COO, >",null,null,null,null,null,null,null,null,111.8,99.9,114.3,120.1,0.8,89,"06_ISI_PUR",-73.400000000000006,"19_SCI_SYR",362.3,37,"95_CHI_HOS",322.10000000000002,32.9,"19_SCI_ACD",5.3,"19_ILO, @17°C",8.093,"19_SCI_ACD",26.3,"Calculated",874,"53_KOS_YUR",0.49,0.56059999999999999,"93_LEW",23.6,3,"19_SPI_ACD",31.33,2,30.9,"19_HMDB, @20°C",20,"19_SCI_ACD"]
[432,"Esters","Butyl formate","592-84-7","CCCCOC=O","C5H10O2",102.1317,null,null,null,null,null,null,null,null,null,null,null,null,null,null,86.7,87.4,104,97.8,4.5999999999999996,106,"05_MAN_TAT",-91.5,"19_SCI_SYR",404.4,41.3,"80_SVO_UCH",338.8,34.6,"19_SCI_ACD",2.9,"19_ILO, @20°C",3.5459999999999998,"19_SCI_ACD",26.3,"Calculated",889,"26_HAN",null,null,null,26.2,3,"19_SPI_ACD",31.33,2,7.56,"19_HMDB, @27°C",4.4000000000000004,"19_SCI_ACD"]
[433,"Esters","1-Methylpropyl formate","589-40-2","CCC(C)OC=O","C5H10O2",102.1317,null,null,null,null,null,null,null,null,null,null,null,null,null,null,102.1,95.5,112.3,110.2,2.7,90,"87_CAR_HAL",-72.239999999999995,"19_EPI, predicted",369.1,37.700000000000003,"87_STE_MAL, @253K",331.9,33.9,"19_SCI_ACD",null,null,5.093,"19_SCI_ACD",26.3,"Calculated",887,"19_SCI_ACD, @20°C",null,null,null,24.8,3,"19_SPI_ACD",31.33,2,null,null,4.9000000000000004,"19_SCI_ACD"]
[434,"Esters","Isobutyl formate","542-55-2","CC(C)COC=O","C5H10O2",102.1317,null,null,null,null,null,null,null,null,null,null,null,null,null,null,102.1,95.5,107,105.3,1.6,98,"88_WIN",-95.8,"19_SCI_SYR",358.4,36.6,"87_STE_MAL, @386K",331.9,33.9,"19_SCI_ACD",null,null,5.093,"19_SCI_ACD",26.3,"Calculated",876,"26_HAN, @20°C",null,null,null,24.8,3,"19_SPI_ACD",31.33,2,10.199999999999999,"19_HMDB",4.9000000000000004,"19_SCI_ACD"]
[435,"Esters","tert-Butyl formate","762-75-4","CC(C)(C)OC=O","C5H10O2",102.1317,null,null,null,null,null,null,null,null,null,null,null,null,null,null,117,102.1,115.9,119.9,3.3,78,"87_CAR_HAL",-66.37,"19_EPI, predicted",null,null,null,316.3,32.299999999999997,"19_SCI_ACD",null,null,10.452,"19_SCI_ACD",26.3,"Calculated",889,"19_SCI_ACD, @20°C",null,null,null,24.2,3,"19_SPI_ACD",31.33,2,null,null,5.5,"19_SCI_ACD"]
[436,"Esters","Methyl pentanoate","624-24-8","CCCCC(=O)OC","C6H12O2",116.15828,103.4,"17_MCC_FIO",null,null,101.1,"17_MCC_FIO",null,null,27.88,"15_DAH_MAR",13.3,"15_DAH_MAR, converted from ID [**]",105.5,97.1,86.4,87.2,101.2,98.9,4.2,125,"90_SAT_SIV",-56.82,"19_EPI, predicted",376.2,43.7,"02_GEN_MIL",303.89999999999998,35.299999999999997,"19_SCI_ACD",1.36,"02_GEN_MIL",1.4670000000000001,"19_SCI_ACD",28.4,"Calculated",885,"07_CAM_MOL",null,null,null,25.9,3,"19_SPI_ACD",27.55,2,5.0599999999999996,"19_HMDB",8.5,"19_SCI_ACD"]
[437,"Esters","Methyl isopentanoate","556-24-1","COC(=O)CC(C)C","C6H12O2",116.15828,null,null,null,null,null,null,null,null,null,null,null,null,null,null,101.9,95.5,104.7,110.4,1.8,116.5,"80_RAH_SAH",-68.430000000000007,"19_EPI, predicted",354.7,41.2,"87_STE_MAL, @269K",304.8,35.4,"19_SCI_ACD",null,null,2.4260000000000002,"19_SCI_ACD",28.4,"Calculated",943.6,"12_DEL, @15°C",null,null,null,24.7,3,"19_SPI_ACD",27.55,2,null,null,9.4,"19_SCI_ACD"]
[438,"Esters","Methyl 2-methylbutyrate","868-57-5","CCC(C)C(=O)OC","C6H12O2",116.15828,110.5,"17_MCC_FIO",null,null,99.1,"17_MCC_FIO",null,null,null,null,null,null,null,null,101.9,95.5,105.3,98.6,3,116,"89_JED_MIS",-68.430000000000007,"19_EPI, predicted",null,null,null,302.2,35.1,"19_SCI_ACD",null,null,2.88,"19_SCI_ACD",28.4,"Calculated",874,"61_EID_PUZ",null,null,null,24.7,3,"19_SPI_ACD",27.55,2,null,null,9.4,"19_SCI_ACD"]
[439,"Esters","Methyl 2,2-dimethylpropanoate","598-98-1","COC(=O)C(C)(C)C","C6H12O2",116.15828,null,null,null,null,null,null,null,null,null,null,null,null,null,null,117,102.1,108.3,101.1,4,101,"65_BIA_POC, average",-62.47,"19_EPI, predicted",324.60000000000002,37.700000000000003,"95_CHI_HOS",286.7,33.299999999999997,"19_SCI_ACD",null,null,5.4130000000000003,"19_SCI_ACD",28.4,"Calculated",873,"61_EID_PUZ",null,null,null,24.2,3,"19_SPI_ACD",27.55,2,null,null,11,"19_SCI_ACD"]
[440,"Esters","Ethyl butyrate","105-54-4","CCCC(=O)OCC","C6H12O2",116.15828,115.4,"17_MCC_FIO",null,null,106,"17_MCC_FIO",null,null,null,null,null,null,null,null,86.4,87.2,111.9,105.1,4.2,121,"04_BAK_BIS",-98,"19_SCI_SYR",376.2,43.7,"91_WIB_WAL",304.8,35.4,"19_SCI_ACD",1.867,"95_DAU_DAN",1.853,"19_SCI_ACD",28.4,"Calculated",866,"05_DJO_ISM",0.63900000000000001,0.7379,"15_HAY",25.9,3,"19_SPI_ACD",27.55,2,4.9000000000000004,"19_HMDB, @20°C",8.5,"19_SCI_ACD"]
[441,"Esters","Ethyl isobutyrate","97-62-1","CCOC(=O)C(C)C","C6H12O2",116.15828,110.3,"17_MCC_FIO",null,null,109.5,"17_MCC_FIO",null,null,null,null,null,null,null,null,111.8,99.9,111.6,110.4,1.8,112,"04_BAK_BIS",-88.2,"19_SCI_SYR",342.6,39.799999999999997,"66_WAD",290.10000000000002,33.700000000000003,"19_SCI_ACD",null,null,2.88,"19_SCI_ACD",28.4,"Calculated",869,"11_BIR, @20°C",null,null,null,24.7,3,"19_SPI_ACD",27.55,2,null,null,9.4,"19_SCI_ACD"]
[442,"Esters","Propyl propanoate","106-36-5","CCCOC(=O)CC","C6H12O2",116.15828,null,null,null,null,null,null,null,null,null,null,null,null,null,null,86.4,87.2,101.2,98.9,4.2,121.95,"11_ALT_STE",-75.900000000000006,"19_SCI_SYR",371,43.1,"87_STE_MAL, @274K",305.60000000000002,35.5,"19_SCI_ACD",null,null,1.907,"19_SCI_ACD",28.4,"Calculated",875.53,"10_DOM_RIL",null,null,null,25.9,3,"19_SPI_ACD",27.55,2,5.3,"19_HMDB",8.5,"19_SCI_ACD"]
[443,"Esters","Isopropyl propanoate"," 637-78-5","CCC(=O)OC(C)C","C6H12O2",116.15828,null,null,null,null,null,null,null,null,null,null,null,null,null,null,101.9,95.5,111.6,110.4,1.8,110,"89_JED_MIS",-68.430000000000007,"19_EPI, predicted",null,null,null,302.2,35.1,"19_SCI_ACD",null,null,2.88,"19_SCI_ACD",28.4,"Calculated",883,"19_SCI_ACD, @20°C",null,null,null,24.7,3,"19_SPI_ACD",27.55,2,5.95,"19_HMDB",9.4,"19_SCI_ACD"]
[444,"Esters","Butyl acetate","123-86-4","CCCCOC(C)=O","C6H12O2",116.15828,100.8,"17_MCC_FIO",null,null,100,"17_MCC_FIO",null,null,null,null,null,null,null,null,86.4,87.2,101.2,98.9,4.2,126,"04_BAK_BIS",-78,"19_SCI_SYR",367.6,42.7,"95_CHI_HOS",311.60000000000002,36.200000000000003,"19_SCI_ACD",1.2,"19_ILO, @20°C",1.5329999999999999,"19_SCI_ACD",28.4,"Calculated",876,"05_DJO_ISM",0.68500000000000005,0.78200000000000003,"15_HAY",25.9,3,"19_SPI_ACD",27.55,2,8.4,"19_HMDB",8.5,"19_SCI_ACD"]
[445,"Esters","Pentyl formate","638-49-3","CCCCCOC=O","C6H12O2",116.15828,null,null,null,null,null,null,null,null,null,null,null,null,null,null,77.2,81.400000000000006,93.1,87.6,4.9000000000000004,130.5,"82_DYM",-73.5,"19_SCI_SYR",null,null,null,319.39999999999998,37.1,"19_SCI_ACD",null,null,1.1830000000000001,"19_SCI_ACD",28.4,"Calculated",885,"26_HAN",null,null,null,27.1,3,"19_SPI_ACD",27.55,2,null,null,2.1,"19_SCI_ACD"]
[446,"Esters","Isobutyl acetate","110-19-0","CC(C)COC(C)=O","C6H12O2",116.15828,108.7,"17_MCC_FIO",null,null,112.3,"17_MCC_FIO",null,null,null,null,null,null,null,null,101.9,95.5,104.7,110.4,1.8,117,"80_SZE",-98.8,"19_SCI_SYR",342.6,39.799999999999997,"87_STE_MAL, @267K",305.60000000000002,35.5,"19_SCI_ACD",1.73,"19_ILO, @20°C",2.4,"19_SCI_ACD",28.4,"Calculated",875,"26_HAN",0.67600000000000005,0.77259999999999995,"11_HAY",24.7,3,"19_SPI_ACD",27.55,2,6.3,"19_HMDB",9.4,"19_SCI_ACD"]
[447,"Esters","tert-Butyl acetate","540-88-5","CC(=O)OC(C)(C)C","C6H12O2",116.15828,null,null,null,null,null,null,null,null,null,null,null,null,null,null,112.1,100,115.7,118.5,4,98,"11_REZ_ZON",-62.47,"19_EPI, predicted",327.10000000000002,38,"96_VEV_BEC",285,33.1,"19_SCI_ACD",6.3,"19_ILO",5.4130000000000003,"19_SCI_ACD",28.4,"Calculated",862,"36_BRY_SMI",null,null,null,24.2,3,"19_SPI_ACD",27.55,2,"insoluble","19_NIO",11,"19_SCI_ACD"]
[448,"Esters","1-Methylpropyl acetate","105-46-4","CCC(C)OC(C)=O","C6H12O2",116.15828,null,null,null,null,null,null,null,null,null,null,null,null,null,null,101.9,95.5,111.7,109.5,3,114,"02_HAJ_MAZ",-98.9,"19_SCI_SYR",null,null,null,302.2,35.1,"19_SCI_ACD",1.33,"19_ILO, @20°C",2.88,"19_SCI_ACD",28.4,"Calculated",873,"35_KEN_PHI",null,null,null,24.7,3,"19_SPI_ACD",27.55,2,8,"19_ILO, @20°C",9.4,"19_SCI_ACD"]
[449,"Esters","1,2-Dimethylpropyl formate","66794-46-5","CC(C)C(C)OC=O","C6H12O2",116.15828,null,null,null,null,null,null,null,null,null,null,null,null,null,null,110.1,99.2,112.6,109.4,4.4000000000000004,119.2,"19_SCI_ACD, ±9 °C",null,null,null,null,null,308.2,35.799999999999997,"19_SCI_ACD",null,null,2.1459999999999999,"19_SCI_ACD",28.4,"Calculated",879,"19_SCI_ACD, @20°C",null,null,null,null,null,null,27.55,2,null,null,2.6,"19_SCI_ACD"]
[450,"Esters","1-Methylbutyl formate","58368-66-4","CCCC(C)OC=O","C6H12O2",116.15828,null,null,null,null,null,null,null,null,null,null,null,null,null,null,92.2,90.5,109.9,103.3,4.0999999999999996,116,"80_WER",-59.61,"19_EPI, predicted",null,null,null,363.3,42.2,"19_SCI_ACD",null,null,1.587,"19_SCI_ACD",28.4,"Calculated",882,"19_SCI_ACD, @20°C",null,null,null,25.8,3,"19_SPI_ACD",27.55,2,5.3,"19_HMDB",2.2999999999999998,"19_SCI_ACD"]
[451,"Esters","2-Methylbutyl formate","35073-27-9","CCC(C)COC=O","C6H12O2",116.15828,null,null,null,null,null,null,null,null,null,null,null,null,null,null,92.2,90.5,104.4,93.9,3.3,147.5,"25_FAR_FIF, average",-59.61,"19_EPI, predicted",null,null,null,313.39999999999998,36.4,"19_SCI_ACD",null,null,1.587,"19_SCI_ACD",28.4,"Calculated","947.7, @20°C","25_FAR_FIF",null,null,null,25.8,3,"19_SPI_ACD",27.55,2,null,null,2.2999999999999998,"19_SCI_ACD"]
[452,"Esters","Isopentyl formate","110-45-2","CC(C)CCOC=O","C6H12O2",116.15828,null,null,null,null,null,null,null,null,null,null,null,null,null,null,92.2,90.5,103.7,96.1,2.6,124.2,"26_HAN",-93.5,"19_SCI_SYR",334.9,38.9,"87_STE_MAL, @270K",313.39999999999998,36.4,"19_SCI_ACD",null,null,1.587,"19_SCI_ACD",28.4,"Calculated",882,"26_HAN, @20°C",null,null,null,25.8,3,"19_SPI_ACD",27.55,2,3.5,"19_HMDB",1.75,"19_SCI_ACD"]
[453,"Esters","1-Ethylpropyl formate","58368-67-5","CCC(CC)OC=O","C6H12O2",116.15828,null,null,null,null,null,null,null,null,null,null,null,null,null,null,92.2,90.5,106.2,90.9,5.0999999999999996,126,"19_SCI_ACD, ±9 °C",null,null,null,null,null,313.39999999999998,36.4,"19_SCI_ACD",null,null,1.587,"19_SCI_ACD",28.4,"Calculated",882,"19_SCI_ACD, @20°C",null,null,null,25.8,3,"19_SPI_ACD",27.55,2,null,null,2.2999999999999998,"19_SCI_ACD"]
[454,"Esters","Methyl hexanoate","106-70-7","CCCCCC(=O)OC","C7H14O2",130.18485999999999,87.3,"19_COO",null,null,84,"19_COO",null,null,9.3000000000000007,"15_DAH_MAR",25.3,"15_DAH_MAR, converted from ID [**]",75,80,76.8,81.2,89.1,84,4.5,151,"54_WIC_VOG",-71,"19_SCI_SYR",366.4,47.7,"02_GEN_MIL",295.7,38.5,"19_SCI_ACD",0.45,"02_GEN_MIL",0.52700000000000002,"19_SCI_ACD",30,"Calculated",879,"07_CAM_MOL",null,null,null,26.7,3,"19_SPI_ACD",24.58,2,1.33,"19_HMDB",3.9,"19_SCI_ACD"]
[455,"Esters","Methyl 2-methylpentanoate","2177-77-7","CCCC(C)C(=O)OC","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,92,90.4,103,91.1,4.4000000000000004,135.1,"19_SCI_ACD, ±8 °C",-56.05,"19_EPI, predicted",null,null,null,285.7,37.200000000000003,"19_SCI_ACD",null,null,1.0469999999999999,"19_SCI_ACD",30,"Calculated",879,"19_SCI_ACD, @20°C",null,null,null,25.6,3,"19_SPI_ACD",24.58,2,null,null,4.4000000000000004,"19_SCI_ACD"]
[456,"Esters","Methyl 3-methylpentanoate","2177-78-8","CCC(C)CC(=O)OC","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,92,90.4,102.2,92.9,3.5,137.65,"50_STA, average",-56.05,"19_EPI, predicted",null,null,null,285.7,37.200000000000003,"19_SCI_ACD",null,null,1.0469999999999999,"19_SCI_ACD",30,"Calculated",885,"56_WIB_HUT",null,null,null,25.6,3,"19_SPI_ACD",24.58,2,null,null,4.4000000000000004,"19_SCI_ACD"]
[457,"Esters","Methyl 4-methylpentanoate","2412-80-8","COC(=O)CCC(C)C","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,92,90.4,101.4,96.2,2.8,135.1,"19_SCI_ACD, ±8 °C",-56.05,"19_EPI, predicted",null,null,null,285.7,37.200000000000003,"19_SCI_ACD",null,null,1.0469999999999999,"19_SCI_ACD",30,"Calculated",879,"19_SCI_ACD",null,null,null,25.6,3,"19_SPI_ACD",24.58,2,null,null,4.4000000000000004,"19_SCI_ACD"]
[458,"Esters","Methyl 2-ethylbutyrate","816-11-5","CCC(CC)C(=O)OC","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,92,90.4,104.5,90,5.8,137,"85_DEH_KUN",null,null,null,null,null,285.7,37.200000000000003,"19_SCI_ACD",null,null,1.0469999999999999,"19_SCI_ACD",30,"Calculated",879,"61_EID_PUZ, @20°C",null,null,null,null,null,null,24.58,2,null,null,4.4000000000000004,"19_SCI_ACD"]
[459,"Esters","Methyl 2,3-dimethylbutyrate","24566-55-0","COC(=O)C(C)C(C)C","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,110,99.2,104.6,97.5,4.5999999999999996,184.2,"19_SCI_ACD, ±8 °C",null,null,null,null,null,225.8,29.4,"19_SCI_ACD",null,null,9.9000000000000005E-2,"19_SCI_ACD",30,"Calculated",866,"19_SCI_ACD",null,null,null,null,null,null,24.58,2,null,null,0.3,"19_SCI_ACD"]
[460,"Esters","Ethyl pentanoate","539-82-2","CCCCC(=O)OCC","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,15.15,"15_DAH_MAR",18.600000000000001,"15_DAH_MAR, converted from ID [**]",92.7,90.7,76.8,81.2,108.7,100.1,4.5,146,"06_ISI_PUR",-91.2,"19_SCI_SYR",null,null,null,284.2,37,"19_SCI_ACD",null,null,0.63300000000000001,"19_SCI_ACD",30,"Calculated",874,"51_SER_WIS",null,null,null,26.7,3,"19_SPI_ACD",24.58,2,2.21,"19_HMDB",3.9,"19_SCI_ACD"]
[461,"Esters","Ethyl 2-methylbutyrate","7452-79-1","CCOC(=O)C(C)CC","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,92,90.4,109.4,102.7,3.5,133,"04_BAK_BIS",-56.05,"19_EPI, predicted",null,null,null,285.7,37.200000000000003,"19_SCI_ACD",null,null,1.0469999999999999,"19_SCI_ACD",30,"Calculated",865,"05_DJO_ISM",null,null,null,25.6,3,"19_SPI_ACD",24.58,2,null,null,4.4000000000000004,"19_SCI_ACD"]
[462,"Esters","Ethyl 3-methylbutyrate","108-64-5","CCOC(=O)CC(C)C","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,92,90.4,109.4,103.4,2.8,135,"04_BAK_BIS",-99.3,"19_SCI_SYR",328.8,42.8,"87_STE_MAL, @316K",285.7,37.200000000000003,"19_SCI_ACD",null,null,1.0469999999999999,"19_SCI_ACD",30,"Calculated",864,"05_DJO_ISM",null,null,null,25.6,3,"19_SPI_ACD",24.58,2,2,"19_HMDB, @20°C",4.4000000000000004,"19_SCI_ACD"]
[463,"Esters","Ethyl 2,2-dimethypropanoate","3938-95-2","CCOC(=O)C(C)(C)C","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,111.3,99.7,114.2,113.4,4.8,118.5,"61_EID_PUZ",-89.5,"19_SCI_SYR",305.7,39.799999999999997,"02_STE_CHI, @320K",265,34.5,"19_SCI_ACD",null,null,2.266,"19_SCI_ACD",30,"Calculated",855.5,"61_EID_PUZ, @20°C",null,null,null,25.1,3,"19_SPI_ACD",24.58,2,null,null,4.9000000000000004,"19_SCI_ACD"]
[464,"Esters","Propyl butyrate","105-66-8","CCCOC(=O)CCC","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,76.8,81.2,89.1,84,4.5,143,"06_ISI_PUR",-95.2,"19_SCI_SYR",340.3,44.3,"87_STE_MAL, @286K",291.89999999999998,38,"19_SCI_ACD",null,null,0.72699999999999998,"19_SCI_ACD",30,"Calculated",882,"19_SCI_ACD, @20°C",null,null,null,26.7,3,"19_SPI_ACD",24.58,2,1.62,"19_HMDB, @17°C",3.9,"19_SCI_ACD"]
[465,"Esters","Propyl isobutyrate","644-49-5","CCCOC(=O)C(C)C","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,92,90.4,101.4,96.2,2.8,135.4,"19_SCI_SYR",-56.05,"19_EPI, predicted",387.9,50.5,"87_STE_MAL, @282K",285.7,37.200000000000003,"19_SCI_ACD",null,null,1.0469999999999999,"19_SCI_ACD",30,"Calculated",879,"19_SCI_ACD, @20°C",null,null,null,25.6,3,"19_SPI_ACD",24.58,2,null,null,4.4000000000000004,"19_SCI_ACD"]
[466,"Esters","Isopropyl isobutyrate","617-50-5","CC(C)OC(=O)C(C)C","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,110,99.2,111.6,110.2,3.4,131,"56_SUM_HAM",-67.58,"19_EPI, predicted",332.6,43.3,"87_STE_MAL, @272K",277.3,36.1,"19_SCI_ACD",null,null,1.867,"19_SCI_ACD",30,"Calculated",877,"19_SCI_ACD, @20°C",null,null,null,24.6,3,"19_SPI_ACD",24.58,2,null,null,4.9000000000000004,"19_SCI_ACD"]
[467,"Esters","Isopropyl butyrate","638-11-9","CCCC(=O)OC(C)C","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,92,90.4,109.4,103.4,2.8,128,"56_OLA_KUH",-56.05,"19_EPI, predicted",null,null,null,282.7,36.799999999999997,"19_SCI_ACD",null,null,1.2909999999999999,"19_SCI_ACD",30,"Calculated",876,"19_SCI_ACD, @20°C",null,null,null,25.6,3,"19_SPI_ACD",24.58,2,null,null,4.4000000000000004,"19_SCI_ACD"]
[468,"Esters","Butyl propanoate","590-01-2","CCCCOC(=O)CC","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,76.8,81.2,89.1,84,4.5,145,"05_MAN_TAT",-89,"19_SCI_SYR",377.2,49.1,"87_STE_MAL, @320K",294.2,38.299999999999997,"19_SCI_ACD",0.38,"19_ILO, @20°C",0.627,"19_SCI_ACD",30,"Calculated",882,"19_SCI_ACD, @20°C",null,null,null,26.7,3,"19_SPI_ACD",24.58,2,1.5,"19_HMDB, @20°C",3.9,"19_SCI_ACD"]
[469,"Esters","Pentyl acetate","628-63-7","CCCCCOC(C)=O","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,76.8,81.2,89.1,84,4.5,149.44,"11_KIR_KUU",-70.8,"19_SCI_SYR",null,null,null,297.3,38.700000000000003,"19_SCI_ACD",0.65,"19_ILO",0.52400000000000002,"19_SCI_ACD",30,"Calculated",871,"04_OSW_OSW",1.58,1.8140000000000001,"89_WEA, @11°C",26.7,3,"19_SPI_ACD",24.58,2,1.7,"19_HMDB, @20°C",3.9,"19_SCI_ACD"]
[470,"Esters","1-Methylbutyl acetate"," 626-38-0","CCCC(C)OC(C)=O","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,92,90.4,109.5,102.1,4.4000000000000004,130.5,"11_KHU_SHC",-100,"19_SCI_SYR",null,null,null,282.7,36.799999999999997,"19_SCI_ACD",0.93,"19_ILO, @20°C",1.2909999999999999,"19_SCI_ACD",30,"Calculated","870 (15°C)","38_ALD",null,null,null,25.6,3,"19_SPI_ACD",24.58,2,null,null,4.4000000000000004,"19_SCI_ACD"]
[471,"Esters","2-Methylbutyl acetate","624-41-9","CCC(C)COC(C)=O","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,92,90.4,102.2,92.9,3.5,139,"46_HOU_STE",-56.05,"19_EPI, predicted",null,null,null,285.7,37.200000000000003,"19_SCI_ACD",null,null,1.0469999999999999,"19_SCI_ACD",30,"Calculated","872 (15°C)","15_ASC",null,null,null,25.6,3,"19_SPI_ACD",24.58,2,null,null,4.4000000000000004,"19_SCI_ACD"]
[472,"Esters","Isopentyl acetate","123-92-2","CC(C)CCOC(C)=O","C7H14O2",130.18485999999999,100.6,"17_MCC_FIO",null,null,97.2,"17_MCC_FIO",null,null,null,null,null,null,null,null,92,90.4,101.4,96.2,2.8,142,"04_ESH_SHA",-78.5,"19_SCI_SYR",356.4,46.4,"99_VEV_HEI",291.10000000000002,37.9,"19_SCI_ACD",0.747,"89_DAU_DAN",0.75700000000000001,"19_SCI_ACD",30,"Calculated",866,"10_RED_RED",0.872,1.0068999999999999,"87_WEA, @20°C",25.6,3,"19_SPI_ACD",24.58,2,2,"19_HMDB",4.4000000000000004,"19_SCI_ACD"]
[473,"Esters","1-Ethylpropyl acetate","620-11-1","CCC(CC)OC(C)=O","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,92,90.4,104.5,90,5.8,130.75,"11_KHU_SHC, average",-56.05,"19_EPI, predicted",null,null,null,285.7,37.200000000000003,"19_SCI_ACD",null,null,1.0469999999999999,"19_SCI_ACD",30,"Calculated",879,"19_SCI_ACD, @20°C",null,null,null,25.6,3,"19_SPI_ACD",24.58,2,null,null,2.16,"19_SCI_ACD"]
[474,"Esters","1,2-Dimethylpropyl acetate","5343-96-4","CC(C)C(C)OC(C)=O","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,110,99.2,111.9,108.1,4.5999999999999996,122.4,"19_SCI_ACD, ±8 °C",-67.58,"19_EPI, predicted",null,null,null,275.8,35.9,"19_SCI_ACD",null,null,1.867,"19_SCI_ACD",30,"Calculated",877,"19_SCI_ACD, @20°C",null,null,null,24.6,3,"19_SPI_ACD",24.58,2,null,null,4.9000000000000004,"19_SCI_ACD"]
[475,"Esters","1-Methylpropyl propanoate","591-34-4","CCC(C)OC(=O)CC","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,92,90.4,109.4,102.7,3.5,133,"02_ZHO_YU",-56.05,"19_EPI, predicted",null,null,null,285.7,37.200000000000003,"19_SCI_ACD",null,null,1.0469999999999999,"19_SCI_ACD",30,"Calculated",863,"38_ZAV",null,null,null,25.6,3,"19_SPI_ACD",24.58,2,null,null,4.4000000000000004,"19_SCI_ACD"]
[476,"Esters","Isobutyl propanoate","540-42-1","CCC(=O)OCC(C)C","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,92,90.4,101.4,96.2,2.8,137,"86_WIL_BAB",-71.400000000000006,"19_SCI_SYR",344.9,44.9,"87_STE_MAL, @286K",285.7,37.200000000000003,"19_SCI_ACD",null,null,1.0469999999999999,"19_SCI_ACD",30,"Calculated",879,"19_SCI_ACD, @20°C",null,null,null,25.6,3,"19_SPI_ACD",24.58,2,null,null,4.4000000000000004,"19_SCI_ACD"]
[477,"Esters","tert-Butyl propanoate","20487-40-5","CCC(=O)OC(C)(C)C","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,102.4,95.7,114.2,113.4,4.8,118.5,"80_SZE",-49.98,"19_EPI, predicted",null,null,null,275.8,35.9,"19_SCI_ACD",null,null,1.9330000000000001,"19_SCI_ACD",30,"Calculated",865,"35_PAL_SAL",null,null,null,25.1,3,"19_SPI_ACD",24.58,2,null,null,4.9000000000000004,"19_SCI_ACD"]
[478,"Esters","1-Methylpentyl formate",null,"CCCCC(C)OC=O","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,82.1,84.6,107.4,99.1,3.3,null,null,null,null,null,null,null,null,null,null,null,null,null,null,30,"Calculated",null,null,null,null,null,null,null,null,24.58,2]
[479,"Esters","2-Methylpentyl formate","381670-34-4","CCCC(C)COC=O","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,82.1,84.6,98.7,85.7,3.3,150.69999999999999,"19_SCI_ACD, ±9 °C",-47.25,"19_EPI, predicted",null,null,null,298,38.799999999999997,"19_SCI_ACD",null,null,0.50700000000000001,"19_SCI_ACD",30,"Calculated",878,"19_SCI_ACD, @20°C",null,null,null,26.6,3,"19_SPI_ACD",24.58,2,null,null,1.1000000000000001,"19_SCI_ACD"]
[480,"Esters","3-Methylpentyl formate","1942008-59-4","CCC(C)CCOC=O","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,82.1,84.6,97.3,85.5,3.2,150.69999999999999,"19_SCI_ACD, ±9 °C",null,null,null,null,null,298,38.799999999999997,"19_SCI_ACD",null,null,0.50700000000000001,"19_SCI_ACD",30,"Calculated",878,"19_SCI_ACD, @20°C",null,null,null,null,null,null,24.58,2,null,null,1.1000000000000001,"19_SCI_ACD"]
[481,"Esters","1,2-Dimethylbutyl formate",null,"CCC(C)C(C)OC=O","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,99,94,110.4,102.5,5.8,null,null,null,null,null,null,null,null,null,null,null,null,null,null,30,"Calculated",null,null,null,null,null,null,null,null,24.58,2]
[482,"Esters","1,3-Dimethylbutyl formate","5332-86-5","CC(C)CC(C)OC=O","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,99,94,110.1,103.2,5.0999999999999996,144.30000000000001,"19_SCI_ACD, ±9 °C",-58.77,"19_EPI, predicted",null,null,null,292.7,38.1,"19_SCI_ACD",null,null,0.68100000000000005,"19_SCI_ACD",30,"Calculated",876,"19_SCI_ACD, @20°C",null,null,null,25.6,3,"19_SPI_ACD",24.58,2,null,null,1.2,"19_SCI_ACD"]
[483,"Esters","2,3-Dimethylbutyl formate",null,"CC(C)C(C)COC=O","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,99,94,103.9,93.9,4.3,null,null,null,null,null,null,null,null,null,null,null,null,null,null,30,"Calculated",null,null,null,null,null,null,null,null,24.58,2]
[484,"Esters","1-Ethylbutyl formate",null,"CCCC(CC)OC=O","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,82.1,84.6,102.8,89.5,1.5,null,null,null,null,null,null,null,null,null,null,null,null,null,null,30,"Calculated",null,null,null,null,null,null,null,null,24.58,2]
[485,"Esters","2-Ethylbutyl formate","52509-41-8","CCC(CC)COC=O","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,82.1,84.6,101.5,88.2,2.5,150.69999999999999,"19_SCI_ACD, ±9 °C",null,null,null,null,null,298,38.799999999999997,"19_SCI_ACD",null,null,0.50700000000000001,"19_SCI_ACD",30,"Calculated",878,"19_SCI_ACD, @20°C",null,null,null,26.6,3,"19_SPI_ACD",24.58,2,null,null,1.1000000000000001,"19_SCI_ACD"]
[486,"Esters","1,1-Dimethylbutyl formate",null,"CCCC(C)(C)OC=O","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,105.1,96.9,112.8,104.9,6.5,null,null,null,null,null,null,null,null,null,null,null,null,null,null,30,"Calculated",null,null,null,null,null,null,null,null,24.58,2]
[487,"Esters","2,2-Dimethylbutyl formate",null,"CCC(C)(C)COC=O","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,105.1,96.9,106.7,93.9,6,null,null,null,null,null,null,null,null,null,null,null,null,null,null,30,"Calculated",null,null,null,null,null,null,null,null,24.58,2]
[488,"Esters","3,3-Dimethylbutyl formate",null,"CC(C)(C)CCOC=O","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,105.1,96.9,105.6,96.8,4.9000000000000004,null,null,null,null,null,null,null,null,null,null,null,null,null,null,30,"Calculated",null,null,null,null,null,null,null,null,24.58,2]
[489,"Esters","1,2,2-Trimethylpropyl formate",null,"CC(OC=O)C(C)(C)C","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,116.1,101.7,116.8,112.5,6.5,null,null,null,null,null,null,null,null,null,null,null,null,null,null,30,"Calculated",null,null,null,null,null,null,null,null,24.58,2]
[490,"Esters","1,1,2-Trimethylpropyl formate",null,"CC(C)C(C)(C)OC=O","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,116.1,101.7,117.3,110.4,7.4,null,null,null,null,null,null,null,null,null,null,null,null,null,null,30,"Calculated",null,null,null,null,null,null,null,null,24.58,2]
[491,"Esters","1-Ethyl-2-methylpropyl formate",null,"CCC(OC=O)C(C)C","C7H14O2",130.18485999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,99,94,107.5,94,6.9,null,null,null,null,null,null,null,null,null,null,null,null,null,null,30,"Calculated",null,null,null,null,null,null,null,null,24.58,2]
[492,"Esters","Methyl 2,2-dimethylpentanoate","813-68-3","CCCC(C)(C)C(=O)OC","C8H16O2",144.21144000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,104.9,96.9,106.4,92.5,6.4,147.4,"61_EID_PUZ",-37.75,"19_EPI, predicted",null,null,null,264.2,38.1,"19_SCI_ACD",null,null,0.70699999999999996,"19_SCI_ACD",31.3,"Calculated",875.8,"61_EID_PUZ, @20°C",null,null,null,25.9,3,"19_SPI_ACD",22.19,2,null,null,2.2999999999999998,"19_SCI_ACD"]
[493,"Esters","Methyl 3,3-dimethylpentanoate","101186-01-0","CCC(C)(C)CC(=O)OC","C8H16O2",144.21144000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,104.9,96.9,105.5,93.6,5.8,155,"59_KIM_TAK, average, @753 Torr",-37.75,"19_EPI, predicted",null,null,null,264.2,38.1,"19_SCI_ACD",null,null,0.70699999999999996,"19_SCI_ACD",31.3,"Calculated",878,"19_SCI_ACD, @20°C",null,null,null,25.9,3,"19_SPI_ACD",22.19,2,null,null,2.2999999999999998,"19_SCI_ACD"]
[494,"Esters","Methyl 4,4-dimethylpentanoate","15673-17-3","COC(=O)CCC(C)(C)C","C8H16O2",144.21144000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,104.9,96.9,104.1,97.2,5.2,143.6,"19_SCI_ACD, ±8 °C",null,null,null,null,null,264.2,38.1,"19_SCI_ACD",null,null,0.70699999999999996,"19_SCI_ACD",31.3,"Calculated",878,"19_SCI_ACD, @20°C",null,null,null,null,null,null,22.19,2,null,null,2.2999999999999998,"19_SCI_ACD"]
[495,"Esters","Methyl 2,3-dimethylpentanoate","21641-66-7","CCC(C)C(C)C(=O)OC","C8H16O2",144.21144000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,98.8,93.9,104.2,93.7,6.3,156.5,"33_CHI_KAT, average",null,null,null,null,null,264.89999999999998,38.200000000000003,"19_SCI_ACD",null,null,0.68,"19_SCI_ACD",31.3,"Calculated",874,"19_SCI_ACD, @20°C",null,null,null,null,null,null,22.19,2,null,null,2.2999999999999998,"19_SCI_ACD"]
[496,"Esters","Methyl 2,4-dimethylpentanoate","71672-33-8","COC(=O)C(C)CC(C)C","C8H16O2",144.21144000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,98.8,93.9,103.2,93.7,5.4,144.4,"19_SCI_ACD, ±8 °C",-55.3,"19_EPI, predicted",null,null,null,264.2,38.1,"19_SCI_ACD",null,null,0.68,"19_SCI_ACD",31.3,"Calculated",873,"62_ALD_BRA",null,null,null,25.4,3,"19_SPI_ACD",22.19,2,null,null,2.2999999999999998,"19_SCI_ACD"]
[497,"Esters","Methyl 3,4-dimethylpentanoate","30288-22-3","COC(=O)CC(C)C(C)C","C8H16O2",144.21144000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,98.8,93.9,102.2,93.9,4.4000000000000004,144.4,"19_SCI_ACD, ±8 °C",null,null,null,null,null,264.89999999999998,38.200000000000003,"19_SCI_ACD",null,null,0.68,"19_SCI_ACD",31.3,"Calculated",874,"19_SCI_ACD, @20°C",null,null,null,null,null,null,22.19,2,null,null,2.2999999999999998,"19_SCI_ACD"]
[498,"Esters","Ethyl 2,2-dimethylbutanoate","5129-40-8","CCOC(=O)C(C)(C)CC","C8H16O2",144.21144000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,104.9,96.9,112.7,107,5.8,143.1,"61_EID_PUZ",-37.75,"19_EPI, predicted",null,null,null,264.2,38.1,"19_SCI_ACD",null,null,0.70699999999999996,"19_SCI_ACD",31.3,"Calculated",864,"61_EID_PUZ",null,null,null,25.9,3,"19_SPI_ACD",22.19,2,null,null,2.2999999999999998,"19_SCI_ACD"]
[499,"Esters","Ethyl 3,3-dimethylbutanoate","5340-78-3","CCOC(=O)CC(C)(C)C","C8H16O2",144.21144000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,104.9,96.9,112.6,109.2,5.2,102,"38_WHI_WHI, @740 Torr",-37.75,"19_EPI, predicted",null,null,null,264.89999999999998,38.200000000000003,"19_SCI_ACD",null,null,0.70699999999999996,"19_SCI_ACD",31.3,"Calculated",876,"19_SCI_ACD, @20°C",null,null,null,25.9,3,"19_SPI_ACD",22.19,2,null,null,2.2999999999999998,"19_SCI_ACD"]
[500,"Esters","Ethyl 2,3-dimethylbutanoate","54004-42-1","CCOC(=O)C(C)C(C)C","C8H16O2",144.21144000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,98.8,93.9,109.1,102.2,4.4000000000000004,149,"13_GOR, average",-55.3,"19_EPI, predicted",null,null,null,264.2,38.1,"19_SCI_ACD",null,null,0.68,"19_SCI_ACD",31.3,"Calculated",866,"35_LEV_MAR",null,null,null,25.4,3,"19_SPI_ACD",22.19,2,null,null,2.2999999999999998,"19_SCI_ACD"]
[501,"Esters","1-Methylpropyl 2-methylpropanoate","23412-21-7","CCC(C)OC(=O)C(C)C","C8H16O2",144.21144000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,98.8,93.9,109.1,102.2,4.4000000000000004,144.4,"19_SCI_ACD, ±8 °C",-55.3,"19_EPI, predicted",null,null,null,264.2,38.1,"19_SCI_ACD",null,null,0.68,"19_SCI_ACD",31.3,"Calculated",1212,"58_JAQ_WEI, @28.5°C",null,null,null,25.4,3,"19_SPI_ACD",22.19,2,null,null,2.2999999999999998,"19_SCI_ACD"]
[502,"Esters","2-Methylpropyl 2-methylpropanoate","97-85-8","CC(C)COC(=O)C(C)C","C8H16O2",144.21144000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,98.8,93.9,101,94.6,3.4,149,"25_TER",-80.7,"19_SCI_SYR",308.60000000000002,44.5,"96_VEV_BEC",264.89999999999998,38.200000000000003,"19_SCI_ACD",0.57699999999999996,"89_DAU_DAN",0.68,"19_SCI_ACD",31.3,"Calculated",848,"25_TER",null,null,null,25.4,3,"19_SPI_ACD",22.19,2,1,"19_HMDB, @20°C",2.2999999999999998,"19_SCI_ACD"]
[503,"Esters","1,1-Dimethylethyl 2-methylpropanoate","16889-72-8","CC(C)C(=O)OC(C)(C)C","C8H16O2",144.21144000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,110.3,99.3,116.2,113.7,6,127,"63_BES_GUE",-49.2,"19_EPI, predicted",null,null,null,253.1,36.5,"19_SCI_ACD",null,null,1.5329999999999999,"19_SCI_ACD",31.3,"Calculated",876,"19_SCI_ACD, @20°C",null,null,null,25,3,"19_SPI_ACD",22.19,2,null,null,2.6,"19_SCI_ACD"]
[504,"Esters","2,2-Dimethylpropyl propanoate","3581-69-9","CCC(=O)OCC(C)(C)C","C8H16O2",144.21144000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,104.9,96.9,104.1,97.2,5.2,143.6,"19_SCI_ACD, ±8 °C",-37.75,"19_EPI, predicted",null,null,null,264.2,38.1,"19_SCI_ACD",null,null,0.70699999999999996,"19_SCI_ACD",31.3,"Calculated",878,"19_SCI_ACD, @20°C",null,null,null,25.9,3,"19_SPI_ACD",22.19,2,null,null,2.2999999999999998,"19_SCI_ACD"]
[505,"Esters","1,3-Dimethylbutyl acetate","108-84-9","CC(C)CC(C)OC(C)=O","C8H16O2",144.21144000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,98.8,93.9,109.4,101.3,5.4,147.5,"19_SCI_SYR",-64,"19_SCI_SYR",null,null,null,264.89999999999998,38.200000000000003,"19_SCI_ACD",0.4,"19_ILO, @20°C",0.68,"19_SCI_ACD",31.3,"Calculated",880.5,"19_SCI_NLM",0.93,1.0556000000000001,"86_RID_BUN, @20°C",25.4,3,"19_SPI_ACD",22.19,2,null,null,2.2999999999999998,"19_SCI_ACD"]
[506,"Esters","2,3-Dimethylbutyl acetate","71412-26-5","CC(C)C(C)COC(C)=O","C8H16O2",144.21144000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,98.8,93.9,102.2,93.9,4.4000000000000004,157.5,"67_MAR_LAN_2, average",-55.3,"19_EPI, predicted",null,null,null,264.2,38.1,"19_SCI_ACD",null,null,0.68,"19_SCI_ACD",31.3,"Calculated",874,"19_SCI_ACD, @20°C",null,null,null,25.4,3,"19_SPI_ACD",22.19,2,null,null,2.2999999999999998,"19_SCI_ACD"]
[507,"Esters","1,1,2-Trimethylpropyl acetate","4806-33-1","CC(C)C(C)(C)OC(C)=O","C8H16O2",144.21144000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,110.3,99.3,117.7,109.4,7.6,143.5,"07_HEN",-49.2,"19_EPI, predicted",null,null,null,255.9,36.9,"19_SCI_ACD",null,null,1.2010000000000001,"19_SCI_ACD",31.3,"Calculated",923,"07_HEN, @20°C",null,null,null,25,3,"19_SPI_ACD",22.19,2,null,null,2.6,"19_SCI_ACD"]
[508,"Esters","1,2,2-Trimethylpropyl acetate","616-51-3","CC(OC(C)=O)C(C)(C)C","C8H16O2",144.21144000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,116,101.7,116.9,111.5,6.8,139,"78_FUJ_HIR, average",-49.2,"19_EPI, predicted",null,null,null,255.9,36.9,"19_SCI_ACD",null,null,1.2010000000000001,"19_SCI_ACD",31.3,"Calculated",876,"19_SCI_ACD, @20°C",null,null,null,25,3,"19_SPI_ACD",22.19,2,null,null,2.6,"19_SCI_ACD"]
[509,"Esters","1-Ethyl-2-methylpropyl acetate","35897-16-6","CCC(C(C)C)OC(=O)C","C8H16O2",144.21144000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,98.8,93.9,106.4,94.1,7.3,144.4,"19_SCI_ACD, ±8 °C",-55.3,"19_EPI, predicted",null,null,null,264.2,38.1,"19_SCI_ACD",null,null,0.68,"19_SCI_ACD",31.3,"Calculated",874,"19_SCI_ACD, @20°C",null,null,null,25.4,3,"19_SPI_ACD",22.19,2,null,null,2.2999999999999998,"19_SCI_ACD"]
[510,"Esters","Dimethyl carbonate","616-38-6","COC(=O)OC","C3H6O3",90.077939999999998,null,null,null,null,null,null,null,null,null,null,null,null,null,null,101.9,95.5,109.3,98.9,5.9,90.2,"06_WAN_YAN",3,"19_SCI_SYR",418.5,37.700000000000003,"97_STE_CHI",367.5,33.1,"19_SCI_ACD",7.4,"19_ILO",7.4660000000000002,"19_SCI_ACD",14.5,"Calculated",1063,"11_REN_ZUO",0.66400000000000003,0.62470000000000003,"01_KRE, @20°C",24.7,3,"19_SPI_ACD",53.29,2,null,null,85,"19_SCI_ACD"]
[511,"Esters","Diethyl carbonate","105-58-8","CCOC(=O)OCC","C5H10O3",118.1311,null,null,null,null,null,null,null,null,null,null,null,null,null,null,72.400000000000006,78.099999999999994,103.3,92.4,6.3,126,"09_BRI_LAW",-43,"19_SCI_SYR",369.1,43.6,"73_COU_LEE",309,36.5,"19_SCI_ACD",1.1000000000000001,"19_ILO, @20°C",1.5329999999999999,"19_SCI_ACD",21.3,"Calculated",975,"85_KHA_PAS, @20°C",null,null,null,26.9,3,"19_SPI_ACD",40.630000000000003,2,18.8,"92_YAL_DAN, @20°C",18,"19_SCI_ACD"]
[512,"Esters","Ethyl 2-hydroxypropanoate","97-64-3","CCOC(=O)C(C)O","C5H10O3",118.1311,107.5,"19_COO",null,null,108.1,"19_COO",null,null,null,null,null,null,null,null,117.8,102.5,106.6,109.5,-0.5,154,"04_BAK_BIS",-25,"19_SCI_NLM",416.5,49.2,"87_STE_MAL, @323K",386,45.6,"19_SCI_ACD",0.5,"89_DAU_DAN",0.155,"19_SCI_ACD",21.3,"Calculated",1042,"06_BEN_PAR, @20°C",null,null,null,33.200000000000003,3,"19_SPI_ACD",40.630000000000003,2,"miscible","19_HMDB, @20°C",180,"19_SCI_ACD"]
[513,"Esters","Ethyl levulinate","539-88-8","CCOC(=O)CCC(=O)C","C7H12O3",144.16838000000001,110,"11_YAN_CHR",null,null,102,"11_YAN_CHR",null,null,null,null,null,null,null,null,99.7,94.4,106.9,101.8,4.2,205.8,"19_SCI_SYR",-7.52,"19_EPI, predicted",404.4,58.3,"87_STE_MAL, @335K",305.89999999999998,44.1,"19_SCI_ACD",2.1,"11_YAN_CHR, @38°C",3.3000000000000002E-2,"19_SCI_ACD",24.3,"11_YAN_CHR",1013.46,"31_SCH_COW, @20°C",null,null,null,30.7,3,"19_SPI_ACD",33.29,1.71,null,null,30,"19_SCI_ACD"]
[514,"Esters","Butyl levulinate","2052-15-5","CCCCOC(=O)CCC(=O)C","C9H16O3",172.22154,null,null,null,null,null,null,null,null,23.93,"15_DAH_MAR",14.4,"15_DAH_MAR, converted from ID [**]",103,96,83.6,85.5,91.8,90.8,2.6,271.5,"30_SAH_MA, average",15.11,"19_EPI, predicted",322.3,55.5,"87_STE_MAL, @373K",277,47.7,"19_SCI_ACD",null,null,5.0000000000000001E-3,"19_SCI_ACD",27.4,"11_YAN_CHR",973.5,"31_SCH_COW, @20°C",null,null,null,31.2,3,"19_SPI_ACD",27.87,1.78,null,null,6.4,"19_SCI_ACD"]
[515,"Cyclic esters","5-Methyl-2(3H)-furanone","591-12-8","CC1=CCC(=O)O1","C5H6O2",98.099940000000004,null,null,null,null,null,null,null,null,null,null,null,null,null,null,110.1,99.2,108,102.9,6.1,167,"04_BAK_BIS",18,"19_SCI_SYR",410.8,40.299999999999997,"87_STE_MAL, @339K",496.4,48.7,"19_SCI_ACD",null,null,3.0000000000000001E-3,"19_SCI_ACD",23.6,"Calculated",1091,"50_KUE_LIN",null,null,null,33.1,3,"19_SPI_ACD",32.619999999999997,1.2,null,null,5.4,"19_SCI_ACD"]
[516,"Cyclic esters","5-Propyldihydro-2(3H)-furanone","105-21-5","CCCC1CCC(=O)O1","C7H12O2",128.16898,null,null,null,null,null,null,null,null,null,null,null,null,null,null,77.2,81.400000000000006,102.5,93.9,2.2999999999999998,226.3,"19_SCI_ACD, ±8",-11.7,"19_EPI, predicted",null,null,null,361.2,46.3,"19_SCI_ACD",null,null,1.0999999999999999E-2,"19_SCI_ACD",29,"Calculated",983,"19_SCI_ACD, @20°C",null,null,null,29.7,3,"19_SPI_ACD",24.97,1.71,null,null,7.4,"19_SCI_ACD"]
[517,"Acyclic ethers","Methoxymethane","115-10-6","COC","C2H6O",46.068440000000002,null,null,null,null,null,null,null,null,null,null,57.5,"95_FLE_MCC, average",-0.2,-13.5,71.3,77.3,null,null,null,-24.84,"69_KUD_REE",-141.5,"19_SCI_SYR",460.2,21.2,"87_STE_MAL, @308K",466.7,21.5,"19_SCI_ACD",593.28499999999997,"86_RID_BUN",637.279,"19_SCI_ACD",26.7,"Calculated",947.7,"49_HUD_HOK, @20°C",null,null,null,14,3,"19_SPI_ACD",34.729999999999997,3,24,"19_ILO, unknown",165,"19_SCI_ACD"]
[518,"Acyclic ethers","Methoxyethane","540-67-0","CCOC","C3H8O",60.095019999999998,null,null,null,null,null,null,null,null,null,null,null,null,null,null,46.9,54.3,null,null,null,7.35,"69_KUD_REE",-113,"19_SCI_SYR",500.9,30.1,"87_STE_MAL, @296K",407.7,24.5,"19_SCI_ACD",199.05,"89_DAU_DAN",191.98400000000001,"19_SCI_ACD",30.6,"Calculated",711,"19_SCI_ACD, @20°C",null,null,null,16.899999999999999,3,"19_SPI_ACD",26.62,2.67,null,null,85.3,"19_SCI_ACD"]
[519,"Acyclic ethers","Methoxypropane","557-17-5","CCCOC","C4H10O",74.121600000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,28,30.5,null,null,null,39.14,"69_KUD_REE",-101.15,"19_EPI, predicted",372.4,27.6,"80_MAJ_WAG",361.6,26.8,"19_SCI_ACD",null,null,58.661999999999999,"19_SCI_ACD",33,"Calculated",727,"60_ROB_WRI",null,null,null,19.100000000000001,3,"19_SPI_ACD",21.59,2.5,null,null,42,"19_SCI_ACD"]
[520,"Acyclic ethers","Ethoxyethane","60-29-7","CCOCC","C4H10O",74.121600000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,28,30.5,null,null,null,34.6,"88_WIN",-116.3,"19_SCI_SYR",365.6,27.1,"80_MAJ_WAG",357.5,26.5,"19_SCI_ACD",58.6,"19_ILO, @20°C",75.593999999999994,"19_SCI_ACD",33,"Calculated",704.8,"47_UDO_AIR",0.24610000000000001,0.34910000000000002,"47_UDO_AIR",19.100000000000001,3,"19_SPI_ACD",21.59,2.5,69,"19_ILO, @20°C",42,"19_SCI_ACD"]
[521,"Acyclic ethers","2-Methoxypropane","598-53-8","COC(C)C","C4H10O",74.121600000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,67.3,74.400000000000006,null,null,null,50.6,"19_SCI_ACD",-113.26,"19_EPI, predicted",356.2,26.4,"80_MAJ_WAG",350.8,26,"19_SCI_ACD",null,null,39.863,"19_SCI_ACD",33,"Calculated",720,"60_ROB_WRI",null,null,null,17.899999999999999,3,"19_SPI_ACD",21.59,2.5,null,null,47,"19_SCI_ACD"]
[522,"Acyclic ethers","2-Methoxy-2-methylpropane","1634-04-4","COC(C)(C)C","C5H12O",88.148179999999996,118.3,"58_ASTM, converted",148,"58_ASTM",101.3,"58_ASTM, converted",146,"58_ASTM",null,null,null,null,null,null,68.3,75.099999999999994,117.7,100.4,16.5,55.2,"32_NOR_RIG",-108.6,"19_SCI_SYR",338.1,29.8,"80_MAJ_WAG",324.5,28.6,"19_SCI_ACD",27,"19_ILO, @20°C",33.463999999999999,"19_SCI_ACD",34.6,"Calculated",735.4,"08_LAN_IGL",null,0.46400000000000002,"19_SIG, @20°C",19.2,3,"19_SPI_ACD",18.149999999999999,2.4,42,"19_ILO, @20°C",26,"19_SCI_ACD"]
[523,"Acyclic ethers","2-Ethoxypropane","625-54-7","CCOC(C)C","C5H12O",88.148179999999996,null,null,null,null,null,null,null,null,null,null,null,null,null,null,41.7,48.3,null,null,null,54,"58_POC",-100.03,"19_EPI, predicted",340.3,30,"80_MAJ_WAG",230.3,20.3,"19_SCI_ACD",null,null,24.398,"19_SCI_ACD",34.6,"Calculated",721.1,"28_BEN_PHI, @20°C",null,null,null,19.7,3,"19_SPI_ACD",18.149999999999999,2.4,null,null,23,"19_SCI_ACD"]
[524,"Acyclic ethers","2-Ethoxy-2-methylpropane","637-92-3","CCOC(C)(C)C","C6H14O",102.17476000000001,119,"19_COO",null,null,103,"19_COO",null,null,null,null,null,null,null,null,42.9,49.6,116.4,101.5,15.7,72.7,"47_OLS_HIP",-94,"19_SCI_SYR",327.9,33.5,"87_STE_MAL, @299K",292.60000000000002,29.9,"19_SCI_ACD",12.8,"19_ILO, @20°C",19.065000000000001,"19_SCI_ACD",35.799999999999997,"Calculated",735.3,"08_GON_IGL",null,0.53,"19_SIG, @20°C",20.7,3,"19_SPI_ACD",15.66,2.33,12,"19_ILO",12,"19_SCI_ACD"]
[525,"Acyclic ethers","tert-Amyl methylether","994-05-8","CCC(C)(C)OC","C6H14O",102.17476000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,42.9,49.6,118.2,99.7,16.7,86.3,"36_EVA_EDL",-81.22,"19_EPI, predicted",345.5,35.299999999999997,"02_VER",306.3,31.3,"19_SCI_ACD",9,"19_ILO, @20°C",9.9990000000000006,"19_SCI_ACD",35.799999999999997,"Calculated",770.3,"36_EVA_EDL, @20°C",null,null,null,20.7,3,"19_SPI_ACD",15.66,2.33,null,null,12,"19_SCI_ACD"]
[526,"Acyclic ethers","2-Propoxypropane","627-08-7","CCCOC(C)C","C6H14O",102.17476000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,22,22,89.3,72.400000000000006,12.7,83,"28_BEN_PHI",-87.05,"19_EPI, predicted",null,null,null,301.39999999999998,30.8,"19_SCI_ACD",null,null,12.625999999999999,"19_SCI_ACD",35.799999999999997,"Calculated",740,"32_TRU_GRA, @21°C",null,null,null,21.1,3,"19_SPI_ACD",15.66,2.33,null,null,11,"19_SCI_ACD"]
[527,"Acyclic ethers","2-Isopropoxypropane","108-20-3","CC(C)OC(C)C","C6H14O",102.17476000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,62.7,70.8,103.3,87.7,14.5,68,"88_WIN",-86.8,"19_SCI_SYR",314.2,32.1,"80_MAJ_WAG",284.8,29.1,"19_SCI_ACD",15.9,"19_ILO, @20°C",20.265000000000001,"19_SCI_ACD",35.799999999999997,"Calculated",725.8,"19_SCI_NLM, @20°C",null,null,null,20.100000000000001,3,"19_SPI_ACD",15.66,2.33,null,null,12,"19_SCI_ACD"]
[528,"Acyclic ethers","tert-Amyl ethylether","919-94-8","CCOC(C)(C)CC","C7H16O",116.20134,null,null,null,null,null,null,null,null,null,null,null,null,null,null,23.2,23.8,115.5,99.2,15,101,"36_EVA_EDL",-68.41,"19_EPI, predicted",337.3,39.200000000000003,"02_VER",281.39999999999998,32.700000000000003,"19_SCI_ACD",null,null,5.2530000000000001,"19_SCI_ACD",36.700000000000003,"Calculated",765.7,"36_EVA_EDL, @20°C",null,null,null,21.9,3,"19_SPI_ACD",13.77,2.29,null,null,5.8,"19_SCI_ACD"]
[529,"Cyclic ethers","Tetrahydrofuran","109-99-9","C1CCOC1","C4H8O",72.105720000000005,72.900000000000006,"58_ASTM",90,"58_ASTM",64.8,"58_ASTM",86,"58_ASTM",11.36,"15_DAH_MAR",22.2,"15_DAH_MAR, converted from ID [**]",83.3,85.3,75,79.900000000000006,85.6,71.3,12,66,"07_RIB_CAR",-108.3,"19_SCI_SYR",443.8,32,"87_STE_MAL, @288K",413.3,29.8,"19_SCI_ACD",19.3,"19_ILO, @20°C",20.265000000000001,"19_SCI_ACD",31.3,"Calculated",902,"08_ZHO_FOU",0.53,0.58760000000000001,"91_FLI, @20°C",28.8,3,"19_SPI_ACD",22.19,2,"miscible","19_ILO",31,"19_SCI_ACD"]
[530,"Cyclic ethers","2,3-Dihydrofuran","1191-99-7","C1CC=CO1","C4H6O",70.089839999999995,null,null,null,null,null,null,null,null,13.42,"15_DAH_MAR",20,"15_DAH_MAR, converted from ID [**]",89.1,88.7,88.2,88.2,96.4,83.9,13.5,54,"79_FIL_VIL",-83.55,"19_EPI, predicted",null,null,null,406.6,28.5,"19_SCI_ACD",null,null,34.396999999999998,"19_SCI_ACD",29.5,"Calculated",927.6,"50_PAU_FLU, @18°C",null,null,null,33.799999999999997,3,"19_SPI_ACD",22.83,1.5,null,null,431,"19_SCI_ACD"]
[531,"Cyclic ethers","2,5-Dihydrofuran","1708-29-8","C1OCC=C1","C4H6O",70.089839999999995,null,null,null,null,null,null,null,null,20.63,"15_DAH_MAR",15.6,"15_DAH_MAR, converted from ID [**]",100.1,94.6,88.2,88.2,96.4,83.9,13.5,67.400000000000006,"50_PAU_FLU",-83.55,"19_EPI, predicted",null,null,null,425.2,29.8,"19_SCI_ACD",null,null,19.332000000000001,"19_SCI_ACD",29.5,"Calculated",926.5,"51_YUR_KOR, @20°C",null,null,null,33.799999999999997,3,"19_SPI_ACD",22.83,1.5,null,null,37,"19_SCI_ACD"]
[532,"Cyclic ethers","Tetrahydropyran","142-68-7","C1CCOCC1","C5H10O",86.132300000000001,52.2,"58_ASTM",null,null,35.4,"58_ASTM",24,"58_ASTM",5.53,"15_DAH_MAR",38.200000000000003,"15_DAH_MAR, converted from ID [**]",43.8,50.8,69.5,76.099999999999994,82.5,67.5,11.8,88,"81_OLA_FUN",-45,"19_SCI_SYR",406.4,35,"87_STE_MAL, @288K",364.6,31.4,"19_SCI_ACD",null,null,9.3460000000000001,"19_SCI_ACD",33.200000000000003,"Calculated",878.8,"07_GIN_OLI",null,null,null,28.3,3,"19_SPI_ACD",18.579999999999998,2,80.2,"92_YAL_DAN",20,"19_SCI_ACD"]
[533,"Cyclic ethers","2-Methyltetrahydrofuran","96-47-9","CC1CCCO1","C5H10O",86.132300000000001,86,"11_YAN_CHR",92,"58_ASTM",73,"11_YAN_CHR",91,"58_ASTM",12.06,"15_DAH_MAR",21.4,"15_DAH_MAR, converted from ID [**]",85.5,86.7,76.099999999999994,80.7,87.4,73.8,11.7,80,"65_KIR_WAR",-136,"07_AYC",394.7,34,"87_STE_MAL",356.4,30.7,"19_SCI_ACD",null,null,12.906000000000001,"19_SCI_ACD",33.200000000000003,"Calculated",854,"07_AYC, @20°C",null,null,null,25.5,3,"19_SPI_ACD",18.579999999999998,2,null,null,16,"19_SCI_ACD"]
[534,"Cyclic ethers","3-Methyltetrahydrofuran","13423-15-9","CC1CCOC1","C5H10O",86.132300000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,76.099999999999994,80.7,87.4,73.8,11.7,86.5,"81_OLA_FUN, average",-76.22,"19_EPI, predicted",null,null,null,361.1,31.1,"19_SCI_ACD",null,null,11.026,"19_SCI_ACD",33.200000000000003,"Calculated",864.3,"11_HAR, @20°C",null,null,null,25.5,3,"19_SPI_ACD",18.579999999999998,2,null,null,16,"19_SCI_ACD"]
[535,"Cyclic ethers","5-Methyl-2,3-dihydrofuran","1487-15-6","CC1=CCCO1","C5H8O",84.116420000000005,null,null,null,null,null,null,null,null,null,null,null,null,null,null,87.3,87.7,95.2,82,13,79,"81_KUZ_MAK",-65.08,"19_EPI, predicted",null,null,null,385.2,32.4,"19_SCI_ACD",null,null,6.133,"19_SCI_ACD",31.8,"Calculated",905,"54_COL_GEL, @20°C",null,null,null,25.6,3,"19_SPI_ACD",19.02,1.6,null,null,221,"19_SCI_ACD"]
[536,"Cyclic ethers","2-Methyloxane","10141-72-7","CC1CCCCO1","C6H12O",100.15888,null,null,null,null,null,null,null,null,null,null,null,null,null,null,70.7,76.900000000000006,84.1,71.2,11.7,108,"61_SHU_TRU",-64.69,"19_EPI, predicted",null,null,null,331.5,33.200000000000003,"19_SCI_ACD",null,null,4.24,"19_SCI_ACD",34.700000000000003,"Calculated",851,"62_COL_GIR",null,null,null,25.6,3,"19_SPI_ACD",15.97,2,null,null,9.8000000000000007,"19_SCI_ACD"]
[537,"Cyclic ethers","3-Methyloxane","26093-63-0","CC1CCCOC1","C6H12O",100.15888,null,null,null,null,null,null,null,null,null,null,null,null,null,null,70.7,76.900000000000006,84.1,71.2,11.7,109,"55_HAN, @733 Torr",-64.69,"19_EPI, predicted",null,null,null,331.5,33.200000000000003,"19_SCI_ACD",null,null,4.24,"19_SCI_ACD",34.700000000000003,"Calculated",863,"55_HAN, @20°C",null,null,null,25.6,3,"19_SPI_ACD",15.97,2,null,null,9.8000000000000007,"19_SCI_ACD"]
[538,"Cyclic ethers","4-Methyloxane","4717-96-8","CC1CCOCC1","C6H12O",100.15888,null,null,null,null,null,null,null,null,null,null,null,null,null,null,70.7,76.900000000000006,84.1,71.2,11.7,105,"65_KIR_WAR",-64.69,"19_EPI, predicted",null,null,null,331.5,33.200000000000003,"19_SCI_ACD",null,null,4.24,"19_SCI_ACD",34.700000000000003,"Calculated",856.9,"65_KIR_WAR, @20°C",null,null,null,25.6,3,"19_SPI_ACD",15.97,2,null,null,9.8000000000000007,"19_SCI_ACD"]
[539,"Cyclic ethers","2,3-Dimethyltetrahydrofuran","16251-73-3","CC1CCOC1C","C6H12O",100.15888,null,null,null,null,null,null,null,null,null,null,null,null,null,null,77.2,81.400000000000006,91,81.599999999999994,11.9,100.3,"19_SCI_ACD, ±8",null,null,null,null,null,325.5,32.6,"19_SCI_ACD",null,null,5.6660000000000004,"19_SCI_ACD",34.700000000000003,"Calculated",836,"19_SCI_ACD, @20°C",null,null,null,23.4,3,"19_SPI_ACD",15.97,2,null,null,8,"19_SCI_ACD"]
[540,"Cyclic ethers","2,5-Dimethyltetrahydrofuran","1003-38-9","CC1CCC(C)O1","C6H12O",100.15888,92.2,"58_ASTM",106,"58_ASTM",80.2,"58_ASTM",98,"58_ASTM",null,null,null,null,null,null,77.2,81.400000000000006,90.9,80.099999999999994,12,92,"49_COL_LAG, @752 Torr",-67.69,"19_EPI, predicted",null,null,null,316.5,31.7,"19_SCI_ACD",null,null,8.2789999999999999,"19_SCI_ACD",34.700000000000003,"Calculated",827,"49_COL_LAG, @23°C",null,null,null,23.4,3,"19_SPI_ACD",15.97,2,null,null,8,"19_SCI_ACD"]
[541,"Cyclic ethers","2,4-Dimethyltetrahydrofuran","64265-26-5","CC1COC(C)C1","C6H12O",100.15888,null,null,null,null,null,null,null,null,null,null,null,null,null,null,77.2,81.400000000000006,90.9,80.099999999999994,12,97.6,"52_YUR_KON",-67.69,"19_EPI, predicted",null,null,null,325.5,32.6,"19_SCI_ACD",null,null,5.6660000000000004,"19_SCI_ACD",34.700000000000003,"Calculated",843.3,"52_YUR_KON, @20°C",null,null,null,23.4,3,"19_SPI_ACD",15.97,2,null,null,8,"19_SCI_ACD"]
[542,"Cyclic ethers","2-Ethyltetrahydrofuran","1003-30-1","CCC1CCCO1","C6H12O",100.15888,null,null,null,null,null,null,null,null,7.99,"15_DAH_MAR",28.1,"15_DAH_MAR, converted from ID [**]",67.5,74.599999999999994,52.2,60.2,81.900000000000006,65.900000000000006,10.9,109,"60_GOU",-63.56,"19_EPI, predicted",null,null,null,332.5,33.299999999999997,"19_SCI_ACD",null,null,3.9460000000000002,"19_SCI_ACD",34.700000000000003,"Calculated",853.9,"49_SZA_DUP, @23°C",null,null,null,27.6,3,"19_SPI_ACD",15.97,2,null,null,7.4,"19_SCI_ACD"]
[543,"Cyclic ethers","2-Ethyloxane","3857-14-5","CCC1CCCCO1","C7H14O",114.18546000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,45.4,52.6,77.400000000000006,60.6,10.3,128,"60_GOU",-52.32,"19_EPI, predicted",null,null,null,313.5,35.799999999999997,"19_SCI_ACD",null,null,1.26,"19_SCI_ACD",35.700000000000003,"Calculated",861,"60_GOU, @20°C",null,null,null,27.4,3,"19_SPI_ACD",14.01,2,null,null,4.7,"19_SCI_ACD"]
[544,"Cyclic ethers","3-Ethyloxane",null,"CCC1CCCOC1","C7H14O",114.18546000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,45.4,52.6,77.400000000000006,60.6,10.3,132.91,null,null,null,null,null,null,null,null,null,null,null,null,null,35.700000000000003,"Calculated",null,null,null,null,null,null,null,null,14.01,2]
[545,"Cyclic ethers","4-Ethyloxane",null,"CCC1CCOCC1","C7H12O",112.16958,null,null,null,null,null,null,null,null,null,null,null,null,null,null,45.4,52.6,77.400000000000006,60.6,10.3,null,null,null,null,null,null,null,null,null,null,null,null,null,null,34.700000000000003,"Calculated",null,null,null,null,null,null,null,null,14.26,1.71]
[546,"Cyclic ethers","2,6-Dimethyloxane","73237-48-6","CC1CCCC(C)O1","C7H14O",114.18546000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,71.900000000000006,77.7,87.1,77.099999999999994,11.6,123.1,"19_SCI_ACD, ±8",-56.37,"19_EPI, predicted",null,null,null,303,34.6,"19_SCI_ACD",null,null,2.173,"19_SCI_ACD",35.700000000000003,"Calculated",830,"19_SCI_ACD, @20°C",null,null,null,23.7,3,"19_SPI_ACD",14.01,2,null,null,4.9000000000000004,"19_SCI_ACD"]
[547,"Cyclic ethers","2,3,4-Trimethyltetrahydrofuran",null,"CC1COC(C)C1C","C7H140",225.1865,null,null,null,null,null,null,null,null,null,null,null,null,null,null,78.3,82.1,93.1,85.4,12.5,null,null,null,null,null,null,null,null,null,null,null,null,null,null,71.8,"Calculated",null,null,null,null,null,null,null,null,0,20]
[548,"Cyclic ethers","2,3,5-Trimethyltetrahydrofuran",null,"CC1CC(C)C(C)O1","C7H140",225.1865,null,null,null,null,null,null,null,null,null,null,null,null,null,null,78.3,82.1,93.3,85.1,12.3,null,null,null,null,null,null,null,null,null,null,null,null,null,null,71.8,"Calculated",null,null,null,null,null,null,null,null,0,20]
[549,"Cyclic ethers","2-Propyltetrahydrofuran","3208-22-8","CCCC1CCCO1","C7H14O",114.18546000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,33.200000000000003,37.5,74.400000000000006,53.3,9.1999999999999993,139.4,"55_ONE_FER",-51.17,"19_EPI, predicted",null,null,null,314.39999999999998,35.9,"19_SCI_ACD",null,null,1.1879999999999999,"19_SCI_ACD",35.700000000000003,"Calculated",853.3,"34_BUR_ADK",null,null,null,28.3,3,"19_SPI_ACD",14.01,2,null,null,3.4,"19_SCI_ACD"]
[550,"Cyclic ethers","2-Propyloxane","3857-17-8","CCCC1CCCCO1","C8H16O",128.21204,null,null,null,null,null,null,null,null,null,null,null,null,null,null,25.6,27.1,68.099999999999994,46.4,8,152,"55_HAN, @746 Torr",-40.22,"19_EPI, predicted",null,null,null,294.8,37.799999999999997,"19_SCI_ACD",null,null,0.47499999999999998,"19_SCI_ACD",36.5,"Calculated",855.2,"55_HAN, @20°C",null,null,null,28,3,"19_SPI_ACD",12.48,2,null,null,2.2000000000000002,"19_SCI_ACD"]
[551,"Cyclic ethers","2,3,4,5-Tetramethyltetrahydrofuran",null,"CC1OC(C)C(C)C1C","C8H16O",128.21204,null,null,null,null,null,null,null,null,null,null,null,null,null,null,79.3,82.8,95.9,86.5,13.5,null,null,null,null,null,null,null,null,null,null,null,null,null,null,36.5,"Calculated",null,null,null,null,null,null,null,null,12.48,2]
[552,"Cyclic ethers","2-Isobutyltetrahydrofuran","651057-21-5","CC(C)CC1CCCO1","C8H16O",128.21204,null,null,null,null,null,null,null,null,null,null,null,null,null,null,46.3,53.6,81.8,68.5,12.4,147.6,"19_SCI_ACD, ±8",null,null,null,null,null,287.8,36.9,"19_SCI_ACD",null,null,0.74,"19_SCI_ACD",36.5,"Calculated",850,"19_SCI_ACD, @20°C",null,null,null,27.7,3,"19_SPI_ACD",12.48,2,null,null,1.8,"19_SCI_ACD"]
[553,"Cyclic ethers","2,5-Dimethoxytetrahydrofuran","696-59-3","COC1CCC(OC)O1","C6H12O3",132.15768,null,null,null,null,null,null,null,null,null,null,null,null,null,null,10,3.6,104,82.1,22.4,145.69999999999999,"19_SCI_ACD",-31.56,"19_EPI, predicted",null,null,null,277.7,36.700000000000003,"19_SCI_ACD",null,null,0.80800000000000005,"19_SCI_ACD",23.6,"Calculated",1023,"58_BAZ_BAI, @20°C",null,null,null,28,3,"19_SPI_ACD",36.32,2,null,null,293,"19_SCI_ACD"]
[554,"Cyclic ethers","2,5-Dimethoxy-2,5-dihydrofuran","332-77-4","COC1OC(OC)C=C1","C6H10O3",130.14179999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,30.5,33.9,109.9,89.8,21,161,"52_CLA_LIM, average",-30.33,"19_EPI, predicted",null,null,null,292.8,38.1,"19_SCI_ACD",null,null,0.40300000000000002,"19_SCI_ACD",22.6,"Calculated",1071.3,"48_CLA_LIM, @20°C",null,null,null,29.2,3,"19_SPI_ACD",36.880000000000003,1.67,null,null,262,"19_SCI_ACD"]
[555,"Furanics","Furan","110-00-9","O1C=CC=C1","C4H4O",68.07396,108.6,"58_ASTM, converted",190,"58_ASTM",91.6,"58_ASTM",167,"58_ASTM",null,null,7,"14_SUD_CAI",117.5,102.3,113.5,100.7,103.9,91.1,15.6,32,"81_KOE_GRA",-85.6,"19_SCI_SYR",420.1,28.6,"52_GUT_SCO",398.1,27.1,"19_SCI_ACD",84.53,"52_GUT_SCO, @26.5°C",80.66,"19_SCI_ACD",27.6,"Calculated",921,"08_ZHO_FOU",0.38,0.41260000000000002,"19_ILO, @20°C",24.8,3,"19_SPI_ACD",23.5,1,10,"19_ILO",8.1999999999999993,"19_SCI_ACD"]
[556,"Furanics","2-Methylfuran","534-22-5","CC1=CC=CO1","C5H6O",82.100539999999995,102.5,"58_ASTM, converted",209,"58_ASTM",86.1,"58_ASTM",180,"58_ASTM",60.34,"15_DAH_MAR",9.3000000000000007,"15_DAH_MAR, converted from ID [**]",113.7,100.7,113.2,100.5,102.4,86.7,14.5,63,"78_SCH_WOL",-87.5,"19_SCI_SYR",389,null,"11_YAN_CHR",358.1,29.4,"19_SCI_ACD",18.5,"11_CHR_YAN, @38°C",23.465,"19_SCI_ACD",30.3,"Calculated",916,"44_BUR, @20°C",4,4.3667999999999996,"19_GES, @20°C",25.5,3,"19_SPI_ACD",19.489999999999998,1.2,3.41,"18_CHR_FIO, @20°C",6,"19_SCI_ACD"]
[557,"Furanics","3-Methylfuran","930-27-8","CC1=COC=C1","C5H6O",82.100539999999995,null,null,null,null,null,null,null,null,null,null,null,null,null,null,113.2,100.5,102.4,86.7,14.5,65.5,"24_ASA_MUR",-67.86,"19_EPI, predicted",null,null,null,360.5,29.6,"19_SCI_ACD",null,null,21.465,"19_SCI_ACD",30.3,"Calculated",923,"24_ASA_MUR, @18°C",null,null,null,25.5,3,"19_SPI_ACD",19.489999999999998,1.2,null,null,4.4000000000000004,"19_SCI_ACD"]
[558,"Furanics","2,5-Dimethylfuran","625-86-5","CC1=CC=C(C)O1","C6H8O",96.127120000000005,101.3,"58_ASTM, converted",215,"58_ASTM",88.1,"58_ASTM",178,"58_ASTM",42.02,"15_DAH_MAR",10.9,"15_DAH_MAR, converted from ID [**]",110.6,99.4,112.9,100.4,101.1,88.1,13.3,93,"78_SCH_WOL",-62.8,"19_SCI_SYR",389.1,null,"11_YAN_CHR",331.9,31.9,"19_SCI_ACD",13.4,"11_CHR_YAN, @38°C",7.6130000000000004,"19_SCI_ACD",32.200000000000003,"Calculated",897,"54_COL_GEL, @20°C",null,0.56999999999999995,"11_CHR_YAN, @20°C",26,3,"19_SPI_ACD",16.64,1.33,1.46,"18_CHR_FIO, @20°C",4.3,"19_SCI_ACD"]
[559,"Furanics","2,3-Dimethylfuran","14920-89-9","CC1=C(C)C=CO1","C6H8O",96.127120000000005,null,null,null,null,null,null,null,null,null,null,null,null,null,null,112.9,100.4,100.5,87.4,13,94.5,"78_SCH_WOL",-48.91,"19_EPI, predicted",null,null,null,339.1,32.6,"19_SCI_ACD",null,null,5.5060000000000002,"19_SCI_ACD",32.200000000000003,"Calculated",928.5,"90_VEG_ZAL, @20°C",null,null,null,26,3,"19_SPI_ACD",16.64,1.33,null,null,3.4,"19_SCI_ACD"]
[560,"Furanics","2,4-Dimethylfuran","3710-43-8","CC1=CC(=CO1)C","C6H8O",96.127120000000005,null,null,null,null,null,null,null,null,null,null,null,null,null,null,112.9,100.4,101.1,88.1,13.3,94,"78_SCH_WOL",-48.91,"19_EPI, predicted",null,null,null,333.9,32.1,"19_SCI_ACD",null,null,6.9859999999999998,"19_SCI_ACD",32.200000000000003,"Calculated",899.6,"52_YUR_KON",null,null,null,26,3,"19_SPI_ACD",16.64,1.33,null,null,3.2,"19_SCI_ACD"]
[561,"Furanics","2-Ethylfuran","3208-16-0","CCC1=CC=CO1","C6H8O",96.127120000000005,null,null,null,null,null,null,null,null,48.67,"15_DAH_MAR",10.199999999999999,"15_DAH_MAR, converted from ID [**]",112,100,104.5,96.7,101.3,86.3,14.2,92.5,"78_SCH_WOL",-55.17,"19_EPI, predicted",null,null,null,332.9,32,"19_SCI_ACD",null,null,7.1859999999999999,"19_SCI_ACD",32.200000000000003,"Calculated",901.8,"56_SHU_GRU, @20°C",null,null,null,26.3,3,"19_SPI_ACD",16.64,1.33,null,null,2.8,"19_SCI_ACD"]
[562,"Furanics","2,3,4-Trimethylfuran","10599-57-2","CC1=C(C)C(=CO1)C","C7H10O",110.1537,null,null,null,null,null,null,null,null,null,null,null,null,null,null,112.5,100.2,101.3,86.7,13.2,125,"78_SCH_WOL",-30.23,"19_EPI, predicted",null,null,null,322.3,35.5,"19_SCI_ACD",null,null,1.4,"19_SCI_ACD",33.6,"Calculated",909,"19_SCI_ACD, @20°C",null,null,null,26.3,3,"19_SPI_ACD",14.52,1.43,null,null,1.9,"19_SCI_ACD"]
[563,"Furanics","2,3,5-Trimethylfuran","10504-04-8","CC1=CC(=C(C)O1)C","C7H10O",110.1537,null,null,null,null,null,null,null,null,null,null,null,null,null,null,112.5,100.2,100.6,87.6,12.6,121,"76_SCH_JON, average",-30.23,"19_EPI, predicted",null,null,null,316.8,34.9,"19_SCI_ACD",null,null,1.92,"19_SCI_ACD",33.6,"Calculated",909,"19_SCI_ACD, @20°C",null,null,null,26.3,3,"19_SPI_ACD",14.52,1.43,null,null,2.4,"19_SCI_ACD"]
[564,"Furanics","2-Propylfuran","4229-91-8","CCCC1=CC=CO1","C7H10O",110.1537,null,null,null,null,null,null,null,null,null,null,null,null,null,null,95.4,92.2,99.9,83.2,14,115,"52_FET_BAR",-42.75,"19_SCI_SYR",null,null,null,312.3,34.4,"19_SCI_ACD",null,null,2.36,"19_SCI_ACD",33.6,"Calculated",882,"33_GIL_CAL",null,null,null,27.2,3,"19_SPI_ACD",14.52,1.43,null,null,1.3,"19_SCI_ACD"]
[565,"Furanics","2,3,4,5-Tetramethylfuran","10599-58-3","CC1=C(C)C(=C(C)O1)C","C8H12O",124.18028,null,null,null,null,null,null,null,null,null,null,null,null,null,null,112,100,101.9,85.5,15.3,149,"81_HAL_HAR",-11.81,"19_EPI, predicted",null,null,null,306.8,38.1,"19_SCI_ACD",null,null,0.41099999999999998,"19_SCI_ACD",34.700000000000003,"Calculated",904,"19_SCI_ACD, @20°C",null,null,null,26.6,3,"19_SPI_ACD",12.88,1.5,null,null,1.5,"19_SCI_ACD"]
[566,"Furanics","2-Butylfuran","4466-24-4","CCCCC1=CC=CO1","C8H12O",124.18028,null,null,null,null,null,null,null,null,28.73,"15_DAH_MAR",13.1,"15_DAH_MAR, converted from ID [**]",106,97.4,86.1,87,98,75.599999999999994,13.7,140,"55_POT_ROB",-30.59,"19_EPI, predicted",null,null,null,295.5,36.700000000000003,"19_SCI_ACD",null,null,0.78900000000000003,"19_SCI_ACD",34.700000000000003,"Calculated",898.3,"33_GIL_CAL",null,null,null,27.9,3,"19_SPI_ACD",12.88,1.5,null,null,0.61,"19_SCI_ACD"]
[567,"Furanics","2-Isobutylfuran","4229-92-9","CC(C)CC1=CC=CO1","C8H12O",124.18028,null,null,null,null,null,null,null,null,null,null,null,null,null,null,101.7,95.4,101.1,85.3,13.5,128.5,"59_SHU_BEL, @750 Torr",-41.99,"19_EPI, predicted",null,null,null,290.7,36.1,"19_SCI_ACD",null,null,1.0640000000000001,"19_SCI_ACD",34.700000000000003,"Calculated",886,"33_GIL_CAL",null,null,null,26.7,3,"19_SPI_ACD",12.88,1.5,null,null,0.68,"19_SCI_ACD"]
[568,"Furanics","2,2'-Oxybis(methylene)dihydrofuran","4437-22-3","C(OCC1=CC=CO1)C2=CC=CO2","C10H10O3",178.18459999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,98.5,93.8,110.8,87.9,20.6,228.7,"19_SCI_ACD, ±25",46.05,"19_EPI, predicted",null,null,null,246.9,44,"19_SCI_ACD",null,null,1.4999999999999999E-2,"19_SCI_ACD",25.9,"Calculated",1133.9000000000001,"58_TAK",null,null,null,37.6,3,"19_SPI_ACD",26.94,1,null,null,2,"19_SCI_ACD"]
[569,"Oxygenated benzenoids","Phenol","108-95-2","C1=CC=C(C=C1)O","C6H6O",94.111239999999995,null,null,null,null,null,null,null,null,null,null,null,null,null,null,120.6,103.8,113.5,100.2,11.7,182,"07_RIB_CAR",40.9,"19_SCI_SYR",624.79999999999995,58.8,"95_CHI_HOS",462.2,43.5,"19_SCI_ACD",4.7E-2,"19_ILO, @20°C",8.2000000000000003E-2,"19_SCI_ACD",30.8,"Calculated",1063,"09_VAS_TYV, @20°C",null,null,null,41,3,"19_SPI_ACD",17,1,82.8,"19_HMDB",96,"19_SCI_ACD"]
[570,"Oxygenated benzenoids","Anisole","100-66-3","COC1=CC=CC=C1","C7H8O",108.13782,103,"17_MCC_FIO",142,"58_ASTM",92,"17_MCC_FIO",130,"58_ASTM",null,null,6,"15_MCC_RAT",118.8,102.9,108,98.3,100,91.8,11.3,153.38999999999999,"09_KIR_KUU",-37.5,"19_SCI_SYR",418.9,45.3,"95_CHI_HOS",360.7,39,"19_SCI_ACD",0.47,"19_ILO",0.56499999999999995,"19_SCI_ACD",33.4,"16_BOO",989.17,"08_MAR_PIR",1,1.0111000000000001,"17_TIA_MCC",29.3,3,"19_SPI_ACD",14.8,1.1399999999999999,0.14000000000000001,"19_GES, @20°C",3.2,"19_SCI_ACD"]
[571,"Oxygenated benzenoids","Benzyl alcohol","100-51-6","C1=CC=C(C=C1)CO","C7H8O",108.13782,null,null,null,null,null,null,null,null,null,null,null,null,null,null,119.6,103.3,110.5,97,12.8,205.4,"90_BOE_BEN",-15.2,"19_SCI_SYR",642.70000000000005,69.5,"95_CHI_HOS",430.9,46.6,"19_SCI_ACD",1.32E-2,"19_ILO, @20°C",2.1000000000000001E-2,"19_SCI_ACD",33.1,"16_BOO",1042,"10_ZAR",5.4740000000000002,5.2534000000000001,"14_HAY",40.700000000000003,3,"19_SPI_ACD",14.8,1.1399999999999999,42.9,"19_HMDB",47,"19_SCI_ACD"]
[572,"Oxygenated benzenoids","O-Cresol","95-48-7","CC1=CC=CC=C1O","C7H8O",108.13782,null,null,null,null,null,null,null,null,null,null,null,null,null,null,120.6,103.8,109.8,95.4,10.8,192,"81_BRI_DEL",29.8,"19_SCI_SYR",541,58.5,"87_STE_MAL, @319K",411.5,44.5,"19_SCI_ACD",3.3000000000000002E-2,"19_ILO, @20°C",5.0999999999999997E-2,"19_SCI_ACD",32.5,"Calculated",1033.9000000000001,"11_MAR_KLA, @20°C",null,null,null,38.799999999999997,3,"19_SPI_ACD",14.8,1.1399999999999999,25.9,"19_HMDB",25,"19_SCI_ACD"]
[573,"Oxygenated benzenoids","M-Cresol","108-39-4","CC1=CC(=CC=C1)O","C7H8O",108.13782,null,null,null,null,null,null,null,null,null,null,null,null,null,null,120.6,103.8,112.1,97.9,10.8,201.5,"14_CLE",11.8,"19_SCI_SYR",578,62.5,"95_CHI_HOS",416.1,45,"19_SCI_ACD",1.2999999999999999E-2,"19_ILO, @20°C",2.8000000000000001E-2,"19_SCI_ACD",32.5,"Calculated",1031.4000000000001,"51_TSC_KRI",12.9,12.512,"15_HAY",38.799999999999997,3,"19_SPI_ACD",14.8,1.1399999999999999,22.7,"19_HMDB",23,"19_SCI_ACD"]
[574,"Oxygenated benzenoids","P-Cresol","106-44-5","CC1=CC=C(C=C1)O","C7H8O",108.13782,null,null,null,null,null,null,null,null,null,null,null,null,null,null,120.6,103.8,112.1,97.9,10.8,201,"79_BON_CAR",35.5,"19_SCI_SYR",573.29999999999995,62,"87_STE_MAL, @323K",421.7,45.6,"19_SCI_ACD",1.4999999999999999E-2,"19_ILO",2.8000000000000001E-2,"19_SCI_ACD",32.5,"Calculated",1034.0999999999999,"29_SCH, @20°C",null,null,null,38.799999999999997,3,"19_SPI_ACD",14.8,1.1399999999999999,21.5,"19_HMDB",22,"19_SCI_ACD"]
[575,"Oxygenated benzenoids","Benzaldehyde","100-52-7","C1=CC=C(C=C1)C=O","C7H6O",106.12194,null,null,null,null,null,null,null,null,null,null,null,null,null,null,110.5,99.4,119.6,111.7,9.3000000000000007,179,"10_ARA_FON",-26,"19_EPI, predicted",462.7,49.1,"95_CHI_HOS",391.1,41.5,"19_SCI_ACD",0.13300000000000001,"19_ILO, @26°C",0.13,"19_SCI_ACD",32.1,"16_BOO",1043.4000000000001,"06_KAP_KAT",1.321,1.2665,"86_RID_BUN",38.799999999999997,3,"19_SPI_ACD",15.08,0.86,6.95,"19_HMDB",2.1,"19_SCI_ACD"]
[576,"Oxygenated benzenoids","Phenetole","103-73-1","CCOC1=CC=CC=C1","C8H10O",122.1644,null,null,154,"58_ASTM",null,null,148,"58_ASTM",null,null,null,null,null,null,95.6,92.3,96.6,89.7,10.8,172,"59_KLA_BER",-29.5,"19_SCI_SYR",415,50.7,"76_AMB_ELL",39.299999999999997,4.8,"19_SCI_ACD",0.20399999999999999,"76_AMB_ELL",0.26800000000000002,"19_SCI_ACD",33.700000000000003,"Calculated",967,"19_SCI_NLM, @20°C",null,null,null,29.9,3,"19_SPI_ACD",13.1,1.25,0.56999999999999995,"92_YAL_DAN",1.5,"19_SCI_ACD"]
[577,"Oxygenated benzenoids","4-Methylanisole","104-93-8","CC1=CC=C(C=C1)OC","C8H10O",122.1644,103.5,"19_COO",null,null,92,"19_COO",null,null,null,null,7,"15_MCC_RAT",117.5,102.3,107.4,98,100.7,91.4,11.1,174,"82_BRO_FOU, average",-32,"19_SCI_SYR",376.5,46,"86_BAL_GNA",321.7,39.299999999999997,"19_SCI_ACD",null,null,0.22,"19_SCI_ACD",34.4,"16_BOO",969,"19_SCI_NLM",1.08,1.1146,"17_TIA_MCC",29.2,3,"19_SPI_ACD",13.1,1.25,null,null,1.7,"19_SCI_ACD"]
[578,"Oxygenated benzenoids","1-Phenylethanol","98-85-1","CC(C1=CC=CC=C1)O","C8H10O",122.1644,null,null,null,null,null,null,null,null,null,null,null,null,null,null,120.3,103.7,111.3,100.9,9.5,204,"06_SET_ZEY, @745°C",20,"19_SCI_SYR",null,null,null,383.9,46.9,"19_SCI_ACD",null,null,1.9E-2,"19_SCI_ACD",33.700000000000003,"Calculated",1013,"19_SCI_NLM",null,null,null,38,3,"19_SPI_ACD",13.1,1.25,1.95,"19_HMDB",26,"19_SCI_ACD"]
[579,"Oxygenated benzenoids","2-Phenylethanol ","60-12-8","C1=CC=C(C=C1)CCO","C8H10O",122.1644,null,null,null,null,null,null,null,null,null,null,8,"15_MCC_RAT",116,101.7,118,102.6,107.7,95.3,13.2,219,"04_BAK_BIS",-27,"19_SCI_SYR",559.9,68.400000000000006,"87_STE_MAL",392.9,48,"19_SCI_ACD",8.0000000000000002E-3,"19_ILO, @20°C",8.9999999999999993E-3,"19_SCI_ACD",34.299999999999997,"16_BOO",1016,"33_GLO_RAY",7.58,7.4606000000000003,"98_KIR_OTH",39.700000000000003,3,"19_SPI_ACD",13.1,1.25,22.2,"19_HMDB",20,"19_SCI_ACD"]
[580,"Oxygenated benzenoids","2,4-Xylenol","105-67-9","CC1=CC(=C(C=C1)O)C","C8H10O",122.1644,null,null,null,null,null,null,null,null,null,null,null,null,null,null,120.6,103.8,110,95.2,9.9,212,"04_TOD_AOK",24.5,"19_SCI_SYR",528.79999999999995,64.599999999999994,"95_CHI_HOS",380.6,46.5,"19_SCI_ACD",8.0000000000000002E-3,"19_ILO, @20°C",1.7000000000000001E-2,"19_SCI_ACD",33.700000000000003,"Calculated",965,"19_SCI_NLM, @20°C",null,null,null,37.299999999999997,3,"19_SPI_ACD",13.1,1.25,7.9,"19_ILO",6.2,"19_SCI_ACD"]
[581,"Oxygenated benzenoids","Cinnamaldehyde","104-55-2","C1=CC=C(C=C1)C=CC=O","C9H8O",132.15922,null,null,null,null,null,null,null,null,null,null,null,null,null,null,111.7,99.9,111.8,100.4,13.8,252,"81_DEG_FOC",-7.5,"19_SCI_SYR",null,null,null,366.2,48.4,"19_SCI_ACD",3.8500000000000001E-3,"84_PER_GRE",4.0000000000000001E-3,"19_SCI_ACD",33.9,"16_BOO",1048,"05_MIS_MAN",null,null,null,39,3,"19_SPI_ACD",12.11,0.89,1.42,"19_HMDB",3,"19_SCI_ACD"]
[582,"Oxygenated benzenoids","4-Propylanisole","104-45-0","CCCC1=CC=C(C=C1)OC","C10H14O",150.21755999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,82.3,84.7,94.3,86.4,10.199999999999999,210,"45_GAU",0.12,"19_EPI, predicted",null,null,null,285.60000000000002,42.9,"19_SCI_ACD",null,null,3.5000000000000003E-2,"19_SCI_ACD",36.4,"16_BOO",931.2,"45_GAU, @20°C",null,null,null,29.8,3,"19_SPI_ACD",10.65,1.4,null,null,0.36,"19_SCI_ACD"]
[583,"Oxygenated benzenoids","Guaiacol","90-05-1","COC1=CC=CC=C1O","C7H8O2",124.13722,null,null,null,null,null,null,null,null,null,null,19,"15_MCC_RAT",91.7,90.2,119.6,103.3,105.1,93.3,12.3,205.5,"55_SCH",32,"19_SCI_SYR",424.5,52.7,"87_STE_MAL, @393K",369.8,45.9,"19_SCI_ACD",6,"19_ILO, @20°C",2.4E-2,"19_SCI_ACD",27.5,"16_BOO",1129.3,"32_HIR",6.01,5.3232999999999997,"17_TIA_MCC",38.700000000000003,3,"19_SPI_ACD",25.78,1.1399999999999999,18.5,"19_HMDB, @15°C",11,"19_SCI_ACD"]
[584,"Oxygenated benzenoids","4-Methylguaiacol","93-51-6","CC1=CC(=C(C=C1)O)OC","C8H10O2",138.16380000000001,null,null,null,null,null,null,null,null,null,null,20,"15_MCC_RAT",89.1,88.7,119.4,103.2,105.7,93.1,11.8,219.5,"76_KOU_PAV, average",5.5,"19_SCI_SYR",null,null,null,343.8,47.5,"19_SCI_ACD",null,null,0.01,"19_SCI_ACD",28.9,"16_BOO",1091.9000000000001,"09_VRI",null,null,null,37.299999999999997,3,"19_SPI_ACD",23.16,1.25,null,null,4.7,"19_SCI_ACD"]
[585,"Oxygenated benzenoids","4-Ethylguaiacol","2785-89-9","CCC1=CC(=C(C=C1)O)OC","C9H12O2",152.19038,null,null,null,null,null,null,null,null,null,null,20,"15_MCC_RAT",89.1,88.7,116.5,101.9,103.4,91.4,11.4,235,"04_BAK_BIS",-7,"19_SCI_SYR",null,null,null,330.5,50.3,"19_SCI_ACD",null,null,2E-3,"19_SCI_ACD",28.7,"16_BOO",1051,"19_SCI_ACD, @20°C",null,null,null,36.5,3,"19_SPI_ACD",21.03,1.33,null,null,2.1,"19_SCI_ACD"]
[586,"Nitrogenates","Methylamine","74-89-5","CN","CH5N ",31.057099999999998,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,-6,"06_SZA_MOH",-93.4,"19_SCI_SYR",798.5,24.8,"87_STE_MAL, @334K",824.3,25.6,"19_SCI_ACD",304,"19_ILO, @20°C",529.28800000000001,"19_SCI_ACD",31.5,"Calculated",662.4,"19_SCI_NLM",null,null,null,18.5,3,"19_SPI_ACD",0,5,1080,"19_HMDB",1000,"19_SCI_ACD"]
[587,"Nitrogenates","Ethylamine","75-04-7","CCN","C2H7N",45.083680000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,16.600000000000001,"51_KOO_MIL",-80.5,"19_SCI_SYR",603.29999999999995,27.2,"87_STE_MAL, @305K",581.1,26.2,"19_SCI_ACD",121,"19_ILO, @20°C",150.654,"19_SCI_ACD",35.200000000000003,"Calculated",689,"19_SCI_NLM, @15°C",null,null,null,21.7,3,"19_SPI_ACD",0,3.5,"miscible","19_ILO",1000,"19_SCI_ACD"]
[588,"Nitrogenates","Acetonitrile","75-05-8","CC#N","C2H3N",41.051920000000003,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,81.569999999999993,"54_BRO_SMI",-43.8,"19_SCI_SYR",803.9,33,"83_AN_MAN",725.9,29.8,"19_SCI_ACD",9.9,"19_ILO",22.797999999999998,"19_SCI_ACD",29.4,"Calculated",776.56,"54_BRO_SMI",0.35,0.45050000000000001,"19_ILO, @20°C",22.8,3,"19_SPI_ACD",0,1.5,"miscible","86_RID_BUN",122,"19_SCI_ACD"]
[589,"Nitrogenates","n-Propylamine","107-10-8","CCCN","C3H9N",59.110259999999997,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,49.5,"51_KOO_MIL, average",-83,"19_SCI_SYR",529.5,31.3,"79_MAJ_SVO",499.1,29.5,"19_SCI_ACD",33.9,"19_ILO, @20°C",43.863,"19_SCI_ACD",37.1,"Calculated",719,"19_SCI_NLM, @20°C",null,null,null,23.8,3,"19_SPI_ACD",0,3,"miscible","19_ILO",1000,"19_SCI_ACD"]
[590,"Nitrogenates","Isopropylamine","75-31-0","CC(C)N","C3H9N",59.110259999999997,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,31.7,"51_KOO_MIL",-95.1,"19_SCI_SYR",480.5,28.4,"79_MAJ_SVO",470.3,27.8,"19_SCI_ACD",63.7,"19_ILO, @20°C",81.06,"19_SCI_ACD",37.1,"Calculated",694,"19_SCI_NLM, @15°C",null,0.47,"19_ILO, @20°C",22,3,"19_SPI_ACD",0,3,"miscible","19_ILO",1000,"19_SCI_ACD"]
[591,"Nitrogenates","n-Butylamine","109-73-9","CCCCN","C4H11N",73.136840000000007,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,77.8,"51_KOO_MIL",-49.1,"19_SCI_SYR",486.8,35.6,"95_CHI_HOS",434.8,31.8,"19_SCI_ACD",10.9,"19_ILO, @20°C",12.972,"19_SCI_ACD",38.299999999999997,"Calculated",733.3,"07_PAL_GAB",0.57399999999999995,0.78310000000000002,"05_LID",25.3,3,"19_SPI_ACD",0,2.75,"miscible","19_ILO",1000,"19_SCI_ACD"]
[592,"Nitrogenates","Isobutylamine","78-81-9","CC(C)CN","C4H11N",73.136840000000007,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,67.5,"78_FEI_PAY, average",-86.7,"19_SCI_SYR",463.5,33.9,"79_MAJ_SVO",418.4,30.6,"19_SCI_ACD",13.3,"19_ILO, @18.8°C",19.198,"19_SCI_ACD",38.299999999999997,"Calculated",724,"19_SCI_NLM",null,null,null,23.8,3,"19_SPI_ACD",0,2.75,"miscible","19_ILO",1000,"19_SCI_ACD"]
[593,"Nitrogenates","sec-Butylamine ","13952-84-6","CCC(C)N","C4H11N",73.136840000000007,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,62.75,"82_KIT_YAM, average",-104,"19_SCI_SYR",447.1,32.700000000000003,"79_MAJ_SVO",408.8,29.9,"19_SCI_ACD",18,"19_ILO, @20°C",23.331,"19_SCI_ACD",38.299999999999997,"Calculated",722.5,"54_NOR_HAU, @20°C",null,null,null,23.8,3,"19_SPI_ACD",0,2.75,112,"19_HMDB, @20°C",1000,"19_SCI_ACD"]
[594,"Nitrogenates","tert-Butylamine","75-64-9","CC(C)(C)N","C4H11N",73.136840000000007,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,45,"56_KOR_CLU",-66.900000000000006,"19_SCI_SYR",404.7,29.6,"69_WAD",386.9,28.3,"19_SCI_ACD",49.6,"89_DAU_DAN",48.396000000000001,"19_SCI_ACD",38.299999999999997,"Calculated",695.1,"46_BRO_JON, @20°C",null,null,null,23.1,3,"19_SPI_ACD",0,2.75,"miscible","92_YAL_DAN",1000,"19_SCI_ACD"]
[595,"Nitrogenates","Pyrrolidine","123-75-1","C1CCNC1","C4H9N",71.120959999999997,90.9,"58_ASTM",226,"58_ASTM",66.2,"58_ASTM",158,"58_ASTM",null,null,null,null,null,null,null,null,null,null,null,89,"81_BUI_CON",-57.8,"19_SCI_SYR",539.9,38.4,"87_STE_MAL, @288K",464,33,"19_SCI_ACD",1.8,"19_ILO, @39°C",7.8129999999999997,"19_SCI_ACD",36.700000000000003,"Calculated",859.87,"07_GOM_NAV, @20°C",0.82069999999999999,0.95430000000000004,"07_GOM_NAV, @20°C",26.9,3,"19_SPI_ACD",0,2.25,"miscible","19_ILO",1000,"19_SCI_ACD"]
[596,"Nitrogenates","Pyrrole","109-97-7","C1=CNC=C1","C4H5N",67.089200000000005,null,null,168,"58_ASTM",null,null,128,"58_ASTM",null,null,null,null,null,null,null,null,null,null,null,130,"53_PIC_COR",-23.4,"19_SCI_SYR",633.5,42.5,"92_KIM_SZY, @300K",578.29999999999995,38.799999999999997,"19_SCI_ACD",1.113,"89_DAU_DAN",1.627,"19_SCI_ACD",33.299999999999997,"Calculated",965.1,"59_JAN_ORS",null,null,null,36.799999999999997,3,"19_SPI_ACD",0,1.25,45,"19_HMDB",17,"19_SCI_ACD"]
[597,"Nitrogenates","Piperidine","110-89-4","C1CCNCC1","C5H11N",85.147540000000006,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,106.3,"37_COO_RID, @751 Torr",-11.03,"19_SCI_SYR",441.6,37.6,"87_STE_MAL, @330K",405.2,34.5,"19_SCI_ACD",5.3,"19_ILO, @29.2°C",3.7730000000000001,"19_SCI_ACD",37.799999999999997,"Calculated",867.1,"37_COO_RID",null,null,null,26.7,3,"19_SPI_ACD",0,2.2000000000000002,"miscible","19_ILO",1000,"19_SCI_ACD"]
[598,"Nitrogenates","Pyridine","110-86-1","C1=CC=NC=C1","C5H5N",79.099900000000005,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,115.3,"27_WIL_SHA",-41.6,"19_SCI_SYR",510.7,40.4,"95_CHI_HOS",443.7,35.1,"19_SCI_ACD",2,"19_ILO, @20°C",3.04,"19_SCI_ACD",33.5,"Calculated",977.8,"27_WIL_SHA",null,null,null,35.299999999999997,3,"19_SPI_ACD",0,1,"miscible","19_ILO",908,"19_SCI_ACD"]
[599,"Nitrogenates","2-Methylpiperidine","109-05-7","CC1CCCCN1","C6H13N",99.174120000000002,75.2,"58_ASTM",132,"58_ASTM",46.7,"58_ASTM",88,"58_ASTM",null,null,null,null,null,null,null,null,null,null,null,117.5,"82_KAR_DAL, average",-16.48,"19_EPI, predicted",385.2,38.200000000000003,"87_STE_MAL, @338K",360,35.700000000000003,"19_SCI_ACD",null,null,2.1859999999999999,"19_SCI_ACD",38.6,"Calculated",836.1,"37_COO_RID",null,null,null,24.5,3,"19_SPI_ACD",0,2.17,null,null,1000,"19_SCI_ACD"]
[600,"Nitrogenates","2-Methylpyridine","109-06-8","CC1=CC=CC=N1","C6H7N",93.126480000000001,null,null,131,"58_ASTM",117.3,"58_ASTM, converted",112,"58_ASTM",null,null,null,null,null,null,null,null,null,null,null,129.5,"06_GON_MOZ",-66.7,"19_SCI_SYR",456.4,42.5,"84_MAJ_SVO_2",388.7,36.200000000000003,"19_SCI_ACD",1.2,"19_ILO, @20°C",1.8,"19_SCI_ACD",35,"Calculated",941,"51_FUS",null,null,null,34.1,3,"19_SPI_ACD",0,1.17,"miscible","19_ILO",643,"19_SCI_ACD"]
[601,"Nitrogenates","3-Methylpyridine","108-99-6","CC1=CN=CC=C1","C6H7N",93.126480000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,144,"46_COU_JON",-18.100000000000001,"19_SCI_SYR",478.9,44.6,"84_MAJ_SVO_2",401.6,37.4,"19_SCI_ACD",0.6,"19_ILO, @20°C",0.89100000000000001,"19_SCI_ACD",35,"Calculated",951.8,"28_EGO",null,null,null,34.1,3,"19_SPI_ACD",0,1.17,"miscible","19_ILO",321,"19_SCI_ACD"]
[602,"Nitrogenates","4-Methylpyridine","108-89-4","CC1=CC=NC=C1","C6H7N",93.126480000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,145.4,"06_GON_MOZ",3.66,"19_SCI_SYR",480,44.7,"95_CHI_HOS",402.7,37.5,"19_SCI_ACD",0.76,"19_ILO",0.86299999999999999,"19_SCI_ACD",35,"Calculated",955.4,"09_WAN_DIN",0.87229999999999996,0.91339999999999999,"09_WAN_DIN",34.1,3,"19_SPI_ACD",0,1.17,"miscible","19_ILO",336,"19_SCI_ACD"]
[603,"Nitrogenates","Aniline","62-53-3","C1=CC=C(C=C1)N","C6H7N",93.126480000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,184,"90_WAL_RAY",-6,"19_SCI_SYR",560.5,52.2,"87_STE_MAL, @288K",455.3,42.4,"19_SCI_ACD",0.04,"19_ILO, @20°C",9.8000000000000004E-2,"19_SCI_ACD",35,"Calculated",1022,"07_GOY_MUK",4.3499999999999996,4.2564000000000002,"03_AMI_LOW, @20°C",41.7,3,"19_SPI_ACD",0,1.17,36,"19_HMDB",23,"19_SCI_ACD"]
[604,"Nitrogenates","N-methylaniline","100-61-8","CNC1=CC=CC=C1","C7H9N",107.15306,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,196.25,"35_TIM_HEN",-57,"19_SCI_SYR",500.2,53.6,"87_STE_MAL, @324K",403.2,43.2,"19_SCI_ACD",3.9899999999999998E-2,"19_ILO, @20°C",5.3999999999999999E-2,"19_SCI_ACD",36.1,"Calculated",982.06600000000003,"10_ALO_ALO",1.766,1.7984,"86_RID_BUN, @30°C",35.700000000000003,3,"19_SPI_ACD",0,1.29,5.6239999999999997,"92_YAL_DAN",3,"19_SCI_ACD"]
[605,"Nitrogenates","Indole","120-72-9","C1=CC=C2C(=C1)C=CN2","C8H7N",117.14788,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,254,"19_SCI_SYR",52.5,"19_SCI_SYR",null,null,null,401.2,47,"19_SCI_ACD",1.6000000000000001E-3,"94_YAW",4.0000000000000001E-3,"19_SCI_ACD",35,"Calculated",1017.42,"10_KIM_HWA",null,null,null,49.9,3,"19_SPI_ACD",0,0.88,3.56,"92_YAL_DAN",1.6,"19_SCI_ACD"]
[606,"Nitrogenates","Quinoline","91-22-5","C1=CC=C2C(=C1)C=CC=N2","C9H7N",129.15858,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,238,"56_LOC_MEY",-14.78,"19_SCI_SYR",449.8,58.1,"80_ROS_PRA",350,45.2,"19_SCI_ACD",1.12E-2,"80_ROS_PRA",1.0999999999999999E-2,"19_SCI_ACD",34.9,"Calculated",1088.9000000000001,"51_TSC_KRI",2.9969999999999999,2.7521,"98_KIR_OTH, @30°C",46.7,3,"19_SPI_ACD",0,0.78,6.11,"19_HMDB",8.9,"19_SCI_ACD"]
[607,"Nitrogenates","Dibenzopyrrole","86-74-8","C1=CC=C2C(=C1)C3=CC=CC=C3N2","C12H9N",167.20656,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,354.76,"23_SEN_NEL",246.2,"19_SCI_SYR",392.9,65.7,"87_STE_MAL, @540K",340.9,57,"19_SCI_ACD",null,null,1.173133875144E-6,"19_SCI_ACD",35.6,"Calculated",1229,"19_SCI_ACD, @20°C",null,null,null,57.5,3,"19_SPI_ACD",0,0.75,1.1999999999999999E-3,"10_YAL_HE",8.5000000000000006E-3,"19_SCI_ACD"]
[608,"Nitrogenates","Acridine","260-94-6","C1=CC=C2C(=C1)C=C3C=CC=CC3=N2","C13H9N",179.21726000000001,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,346,"46_ALB_WIL",108,"19_SCI_SYR",369.4,66.2,"87_STE_MAL, @417K",316.89999999999998,56.8,"19_SCI_ACD",null,null,2.0085473922920001E-6,"19_SCI_ACD",35.6,"Calculated",1005,"19_SCI_NLM, @20°C",null,null,null,54,3,"19_SPI_ACD",0,0.69,null,null,0.09,"19_SCI_ACD"]
[609,"Nitrogenates","N,N'-Di-sec-butyl-p-phenylenediamine","101-96-2","CCC(C)NC1=CC=C(C=C1)NC(C)CC","C14H24N2",220.35375999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,343.2,"19_SCI_ACD, ±25",18,"19_SCI_SYR",319,70.3,"87_STE_MAL, @385K",266.39999999999998,58.7,"19_SCI_ACD",null,null,1.2708950314060001E-6,"19_SCI_ACD",37.700000000000003,"Calculated",965,"19_SCI_ACD, @20°C",null,null,null,35.9,3,"19_SPI_ACD",0,1.71,null,null,1.1000000000000001,"19_SCI_ACD"]
[610,"Nitrogenates","Urea","57-13-6","C(=O)(N)N","CH4N2O",60.055259999999997,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,353,"70_JAR_GOL, average",132.69999999999999,"19_SCI_SYR",null,null,null,721,43.3,"19_SCI_ACD",null,null,5.2999999999999999E-2,"19_SCI_ACD",13.3,"Calculated",1329,"38_GUC_GAG",null,null,null,74.599999999999994,7,"19_SPI_ACD",26.64,4,545,"19_HMDB",824,"19_SCI_ACD"]
[611,"Nitrogenates","Morpholine","110-91-8","C1COCCN1","C4H9NO",87.120360000000005,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,129,"08_BRO_OGA",-4.9000000000000004,"19_SCI_SYR",516.5,45,"98_VER_2",421.3,36.700000000000003,"19_SCI_ACD",1.06,"19_ILO, @20°C",1.387,"19_SCI_ACD",28,"Calculated",994.57,"49_BOL_COL",2.23,2.2412000000000001,"06_ONE, @20°C",29.3,3,"19_SPI_ACD",18.36,2.25,"miscible","19_ILO",1000,"19_SCI_ACD"]
[612,"Nitrogenates","N-nitrosodiphenylamine","86-30-6","C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O","C12H10N2O",198.22059999999999,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,346.5,"19_SCI_ACD, ±15",66.5,"19_SCI_SYR",null,null,null,298.2,59.1,"19_SCI_ACD",null,null,1.0167160251248001E-6,"19_SCI_ACD",30.1,"Calculated",1090,"19_SCI_ACD, @20°C",null,null,null,44,7,"19_SPI_ACD",8.07,0.83,3.5099999999999999E-2,"10_YAL_HE",0.11,"19_SCI_ACD"]
[613,"Nitrogenates","Nitromethane","75-52-5","C[N+](=O)[O-]","CH3NO2",61.040019999999998,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,101.19,"54_MCC_SCO",-28.5,"19_SCI_SYR",609.4,37.200000000000003,"95_CHI_HOS",511.1,31.2,"19_SCI_ACD",3.7,"19_ILO, @20°C",10.478999999999999,"19_SCI_ACD",7.3,"Calculated",1131.3,"51_JON_SAU",0.61399999999999999,0.54290000000000005,"86_RID_BUN",25.9,3,"19_SPI_ACD",52.42,3,111,"10_YAL_HE",105,"19_SCI_ACD"]
[614,"Nitrogenates","Nitroethane","79-24-3","CC[N+](=O)[O-]","C2H5NO2",75.066599999999994,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,111,"79_MUN_SIM",-89.5,"19_SCI_SYR",514.20000000000005,38.6,"87_STE_MAL, @339K",444.9,33.4,"19_SCI_ACD",2.08,"19_ILO, @20°C",3.92,"19_SCI_ACD",14,"Calculated",1044.8,"19_SCI_NLM",null,0.64400000000000002,"19_ILO, @20°C",27.5,3,"19_SPI_ACD",42.63,2.5,45,"19_ILO, @20°C",53,"19_SCI_ACD"]
[615,"Nitrogenates","1-Nitropropane","108-03-2","CCC[N+](=O)[O-]","C3H7NO2",89.093180000000004,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,131.6,"19_SCI_NLM",-108,"19_SCI_SYR",492.7,43.9,"95_CHI_HOS",397.3,35.4,"19_SCI_ACD",1,"19_ILO, @20°C",1.4930000000000001,"19_SCI_ACD",18.600000000000001,"Calculated",993.4,"19_SCI_NLM",0.79,0.79559999999999997,"86_RID_BUN",28.6,3,"19_SPI_ACD",35.92,2.33,15,"86_RID_BUN",26,"19_SCI_ACD"]

{"sheet":"Footnotes","index":2,"n_rows":20,"n_cols":2,"rows_kept":20,"cut":false,"hidden":false,"merged":[[0,0,0,1]]}
["This table sheet contains the footnotes from the fuel database in table sheet \"Fuel Database\"."]
["[1]","Converted values: 'ml TEL added' from [58_ASTM] converted into ON according to ASTM D2699/2700 [18_ASTM_RON,18_ASTM_MON]: ON=100+(28.28*[ml TEL])/(1+0.736*[ml TEL]+(1+1.472*[ml TEL]-0.035216*[ml TEL]^2)^0.5) "]
["[2]","Based on blending of 20 vol-% of the fuel component with 80 vol-% of a PRF60 mixture as base fuel [58_ASTM]"]
["[3]","DCN--ID correlation [**], RON correlation [12_PER_BOE]: RON=120.77-425.48*(1/ID)"]
["[4]","DCN--ID correlation [**], RON correlation [17_MCC_FIO]: RON=104.97-0.1451*DCN-0.03332*DCN^2"]
["[5]","ID estimated using QSPR model of Dahmen and Marquardt [15_DAH_MAR] and converted into RON via correlation [12_PER_BOE]: RON=120.77-425.48*(1/ID)"]
["[6]","ID estimated using QSPR model of Dahmen and Marquardt [15_DAH_MAR], converted into DCN [**] and converted into RON via correlation [17_MCC_FIO]: RON=104.97-0.1451*DCN-0.03332*DCN^2"]
["[7]","Values predicted using ANN-based QSPR model of vom Lehn et al. [20_LEH_BRO]"]
["[8]","Calculated values: calculated using approximation formula of Boie [57_BOI]: LHV [MJ/kg] = 34.8*c+93.9*h-10.8*o+10.5*s+6.3*n-2.44*w           with c, h, o, s, n, w as mass fractions of carbon, hydrogen, oxygen, sulfur, nitrogen, and water"]
["[9]","Experimental value or (when dynamic viscosity value available) calculated from dynamic viscosity"]
["[**]","DCN--ID correlation [18_ASTM_DCN]:"]
[null,"DCN=4.460+(186.6/ID),                                                         2.64 ≤ ID ≤ 6.9 ms                                 ⇔                                      ID=186.6/(DCN-4.460),                                                                     31.5 ≤ DCN ≤ 75.1"]
[null,"DCN=83.99*(ID-1.512)^(-0.658) +3.547,                   ID < 2.64 and ID > 6.9 ms                        ⇔                                      ID=((DCN-3.547)/83.99)^(-1/0.658) +1.512,                            DCN < 31.5 and DCN > 75.1"]
[]
[]
[]
[]
[]
[]
[null," "]

{"sheet":"References","index":3,"n_rows":701,"n_cols":4,"rows_kept":701,"cut":false,"hidden":false,"merged":[[0,0,0,3]]}
["This table sheet contains the references to the property values from the fuel database in the table sheet \"Fuel Database\""]
["Abbreviation","Source","DOI","ISSN"]
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["08_REI","J. Reif, Action of Organomagnesium Compounds on Crotonic Aldehyde and the Optical Behavior of the Products, Ber. Dt. Chem. Ges. 41 (1908) 2739-2746",null,"0365-9496"]
["08_TIF","M. Tiffeneau, Mechanism of Cyclizations in the Geranic Acid Series; Synthesis and Structure of Dihydromyrcene, Compt. Rend. 146 (1908) 1153-1155"]
["08_WIL_BRU","R. Willstatter, J. Bruce, Cyclobutane Series, Ber. Dtsch. Chem. Ges. 40 (1908) 3979-3999",null,"0365-9496"]
["09_BUE","A. Buelens, Ethylisoamyl carbinol and methylisohexyl carbinol, Recl. Trav. Chim. Pays-Bas Belg. 28 (1909) 113-119"]
["09_VRI","O. de Vries, Homopyrocatechinol and its Methyl Ethers, Recl. Trav. Chim. Pays-Bas Belg. 28 (1909) 276-297",null,"0370-7539"]
["11_BIR","E. Biron, The Influence of temperature on the compression that occurs on mixing normal liquids,  Zh. Russ. Fiz.-Khim. O-va. 42 (1911) 167-188"]
["11_CLA","L. Clarke, 2,3-Dimethylhexane, J. Am. Chem. Soc. 33 (1911) 520-531","10.1021/ja02217a013"]
["11_HAR","C. Harries, Hydrocarbons of the butadiene series and artificial caoutchoucs prepared from them, Justus Liebigs Ann. Chem. 383 (1911) 157-227",null,"0075-4617"]
["11_YOU","S. Young, The vapor pressures, specific volumes, heats of vaporization, and critical constants of thirty pure substances, Sci. Proc. R. Dublin Soc., Ser. A 12 (1911) 374-443"]
["12_BJE","E. Bjelouss, Action of grignard's compounds on methylethylacrolein and the preparation of diolefins, olefins and saturated secondary alcohols, Ber. Dtsch. Chem. Ges. 45 (1912) 625-632"]
["12_DEL","M. Delepine, Sulfur and nitrogen compounds derived from carbon disulfide. XVIII. Chlorothiocarbonic esters. XIX. Thio esters-thionic esters or salts, Bull. Soc. Chim. Fr. 9 (1912) 901-3,904-8"]
["12_WIL_WAS","R. Willstatter, E. Waser, Cyclo-octane Series. V. Cyclo-octatetraene, Ber. Dt. Chem. Ges. 44 (1912) 3423-3445",null,"0365-9496"]
["13_GOR","A. I. Gorskii, 2,3-Dimethyl-4-butanol, Zh. Russ. Fiz.-Khim. O-va. 45 (1913) 167-169"]
["14_AUW_LAN","K. v. Auwers, E. Lange, Hydroaromatic compounds. Hydroaromatic alcohols and ketones with a gemdimethyl group, Justus Liebigs Ann. Chem. 401 (1914) 303-326"]
["14_CLE","E. Clemmensen, A general method for the reduction of the carbonyl group in aldehydes and ketones to the methylene group. II, Ber. Dt. Chem. Ges. 47 (1914) 51-63",null,"0365-9496"]
["14_HAL","A. Haller, Alkylation of β- and γ-methylcyclohexanones by means of sodamide, Compt. Rend. 157 (1914) 737-743"]
["14_RIS","H. van Risseghem, β-Pentene and some of its derivatives, Compt. Rend. 158 (1914) 1694-1698"]
["15_ASC","O. Aschan, Derivatives of pentanes from petroleum and certain of their homologs, Ofvers. Finska Vet. Soc. 58 (1915) 122"]
["15_AUW_HIN","K. v. Auwers, R. Hinterseber, W. Treppmann, Simple hydroaromatic hydrocarbons, alcohols and ketones, Justus Liebigs Ann. Chem. 410 (1915) 257-287"]
["18_BRO_HUM","B. T. Brooks, I. Humphrey, The action of concentrated sulfuric acid on olefins, with particular reference to the petroleum distillates, J. Am. Chem. Soc. 40 (1918) 822-856","10.1021/ja02238a012"]
["20_AUW","K. v. Auwers, The relation between constitution and physical properties of hydroaromatic compounds, Justus Liebigs Ann. Chem. 420 (1920) 84-111"]
["21_BRU_CRE","R. F. Brunel, J. L. Crenshaw, E. Tobin, The purification and some physical properties of certain aliphatic alcohols, J. Am. Soc. 43 (1921) 561-577"]
["21_MOU_BOU","C. Moureu, A. Boutaric, C. Dufraisse, Physical constants of acrolein, J. Chim. Phys. Phys.-Chim. Biol. 18 (1921) 333-347",null,"0021-7689"]
["21_RAD_SIM","L. G. Radcliffe, N. Simpkin, Normal amylbenzene and some of its derivatives, J. Soc. Chem. Ind. (London) 40 (1921) 119-122"]
["22_SKI_SCH","A. Skita, A. Schneck, Stereoisomerism of the cyclic hydrocarbons, Ber. Dtsch. Chem. Ges. B 55B (1922) 144-152"]
["23_SEN_NEL","C. E. Senseman, O. A. Nelson, Vapor pressures of carbazole, observed and calculated, Ind. Eng. Chem. Res. 15 (1923) 382-383","10.1021/ie50160a026"]
["24_ASA_MUR","Y. Asahina, Y. Murayama, B. Shibata, T. Kariyone, S. Kuwada, M. Asano, Elsholtzia ketone (Elsholtzione), Acta Phytochim. 2 (1924) 1-23",null,"0365-5393"]
["24_CHA_GRA","G. Chavanne, H. De Graef, Methylethylisopropylmethane and diisopropylmethane, Bull. Soc. Chim. Belg. 33 (1924) 366-375"]
["24_DEW_WEC","A. Dewael, A. Weckering, Primary β- and γ-methylhexanols, Bull. Soc. Chim. Belg. 33 (1924) 495-504"]
["24_ZEL","N. D. Zelinskii, Non-reversible catalysis of unsaturated cyclic hydrocarbons. II, Ber. Dtsch. Chem. Ges. 57B (1924) 2055-2057"]
["25_FAR_FIF","J. W. Farren, H. R. Fife, F. E. Clark, C. E. Garland, Chloro ethers. II. Preparation of some new chloro ethers and alkoxymethyl esters, J. Am. Chem. Soc. 47 (1925) 2419-2423","10.1021/ja01686a022"]
["25_GOD_BED","Godchot, Marcel; Bedos, Pierre, Geometric stereoisomerism in the cyclohexane series. II. 2,5-Dimethylcyclohexanols and 2,5-cyclohexanone, Bull. Soc. Chim. Fr. 37 (1925) 1637-1651"]
["25_MAT_GIB","L. Mathus, F. Gibon, Some derivatives of dipropyl ketone, Bull. Soc. Chim. Belg. 34 (1925) 303-313"]
["25_MOR_CAR","G. T. Morgan, S. R. Carter, A. E. Duck, CLXX.—3 : 3-Diethylpentane (tetraethylmethane), J. Chem. Soc., Trans. 127 (1925) 1252-1259","10.1039/CT9252701252"]
["25_TER","M. A. Terentier, The alcoholates of magnesium and their application to the synthesis of alcohols. II. Tests with isobutyl and isoamyl alcohols, Bull. Soc. Chim. Fr. 37 (1925) 1553-1557"]
["26_HAL_COR","A. Haller, R. Cornubert, Alkylcyclopentanones and alkylcyclohexanones. II. Alkylation of a-methyl-cyclopentanone, Bull. Soc. Chim. Fr. 39 (1926) 1724-1732"]
["26_HAN","T. Hannotte, Azeotropic mixtures of the formates and acetates of the saturated aliphatic alcohols, Bull. Soc. Chim. Belg. 35 (1926) 86-109"]
["27_BOU","M. Bourguel, Some ethylene hydrocarbons obtained by semireduction of the corresponding acetylenes, Bull. Soc. Chim. Fr. 41 (1927) 1475-1479"]
["27_CHA_BEC","G. Chavanne, P. Becker, Cyclopentane derivatives with one lateral chain: Tertiary alcohols, ethylenic hydrocarbons and saturated hydrocarbons, Bull. Soc. Chim. Belg. 36 (1927) 591-604"]
["27_COP_REI","J. E. Copenhaver, E. E. Reid, m-Diethylbenzene and some of its derivatives, J. Am. Chem. Soc. 49 (1927) 3157-3164","10.1021/ja01411a029"]
["27_GOD_CAU","M. Godchot, M. Cauquil, Some derivatives of the cyclooctane series, Compt. rend. 185 (1927) 1202-1203"]
["27_NOR_REU","J. F. Norris, R. Reuter, Rearrangement of isopropylethylene to trimethylethylene and the pyrogenic decomposition of 2-pentene and trimethylethylene, J. Am. Chem. Soc. 49 (1927) 2624-2640","10.1021/ja01409a038"]
["27_PRE","C. Prevost, Tautomerism of the two dibromides of erythrenic hydrocarbons, Compt. Rend. 184 (1927) 1460-1462"]
["27_SUI_POL","H. Suida, H. Poll, Acetone oil, Angew. Chem. 40 (1927) 505-507"]
["27_TIM","J. Timmermans, The melting point of organic substances. X, Bull. Soc. Chim. Belg. 36 (1927) 502-518"]
["27_WIL_SHA","A. L. Wilkie, B. D. Shaw, Purification of pyridine and α-picoline [2-methylpyridine] by fractional distillation, J. Soc. Chem. Ind., London 46 (1927) 469",null,"0368-4075"]
["28_BEN_PHI","G. M. Bennett, G. W. Philip, Influence of structure on the solubilities of ethers. I, J. Chem. Soc. (1928) 1930-1937","10.1039/JR9280001930"]
["28_BOU","M. Bouis, The allenic hydrocarbons, Ann. Chim. Appl. 9 (1928) 402-462",null,"0365-1037"]
["28_CHA_DEV","G. Chayanne, L. Devogel, Cyclopentanic compounds. A new preparation of 1,2-dimethylcyclopentane, Bull. Soc. Chim. Belg. 37 (1928) 141-152"]
["28_EGO","T. Egouchi, Basic nitrogen compounds from Fushun shale tar. II, Bull. Chem. Soc. Jpn. 3 (1928) 227-234",null,"0009-2673"]
["28_IPA_ORL","V. N. Ipat'ev, N. A. Orlov, A. D. Petrov, Hydrogenation of alkyl aryl ketones under pressure, Dokl. Akad. Nauk SSSR A (1928) 255-258"]
["28_KAN_YAG","S. Kanao, T. Yaguchi, Semipinacolic transformations of trisubstituted glycols, Yakugaku Zasshi 48 (1928) 358-366"]
["29_COR","F. Cortese, Aliphatic diolefins. II. The preparation and some physical constants of 1,5- hexadiene, J. Am. Chem. Soc. 51 (1929) 2266-2269","10.1021/ja01382a045"]
["29_EDG_CAL","G. Edgar, G. Calingaert, Preparation and properties of the isomeric heptanes. II Physical properties, J. Am. Chem. Soc. 51 (1929) 1540-1550","10.1021/ja01380a035"]
["29_LAN_BAY","P. Landrleu, F. Baylocq, J. R. Johnson, Thermorchemical studies in the furan series, Bull. Soc. Chim. Fr. 45 (1929) 36-49"]
["29_SCH","N. Schoorl, The influence of position isomerism on some specific constants, Recl. Trav. Chim. Pays-Bas Belg. 48 (1929) 935-937",null,"0370-7539"]
["30_DEW","A. Dewael, A few derivatives of propylene glycol, Bull. Soc. Chim. Belg. 39 (1930) 395-401",null,"0037-9646"]
["30_DYK_LEW","H. B. Dykstra, J. F. Lewis, C. E. Boord, A nuclear synthesis of unsaturated hydrocarbons I. Alpha-olefins, J. Am. Chem. Soc. 52 (1930) 3396-3404","10.1021/ja01371a063"]
["30_PRE_DAU","C. Prevost, J. Daujat, Partly abnormal reaction of β-substituted allyl bromides on organomagnesimn bromides, Bull. Soc. Chim. Fr. 47 (1930) 588-594"]
["30_SAH_MA","P. P. T. Sah, S.-Y. Ma, Levulinic acid and its esters, J. Am. Chem. Soc. 52 (1930) 4880-4883","10.1021/ja01375a033"]
["30_SWA_BOO","L. C. Swallen, C. E. Boord, Synthesis of β-bromoalkyl ethers and their use in further syntheses, J. Am. Chem. Soc. 52 (1930) 651-660","10.1021/ja01365a033"]
["31_COR_MAU","R. Cornubert, A. Maurel, Orientation phenomena among the cyclohexanones. IX. Methylation of 2,3-dimethylcyclohexanone, Bull. Soc. Chim. Fr. 49 (1931) 1515-1523"]
["31_HUF_PAR","H. M. Huffman, G. S. Parks, M. Barmore, Thermal data on organic compounds. X. Further studies on the heat capacities, entropies and free energies of hydrocarbons, J. Am. Chem. Soc. 53 (1931) 3876-3888","10.1021/ja01361a031"]
["31_HUR_MEI","C. D. Hurd, R. N. Meinert, Synthesis and pyrolysis of methylallene and ethylacetylene, J. Am. Chem. Soc. 53 (1931) 289-300","10.1021/ja01352a040"]
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{"sheet":"Joback Predictions","index":4,"n_rows":617,"n_cols":55,"rows_kept":617,"cut":false,"hidden":false,"merged":[[0,0,0,54]]}
["This table sheet contains the Joback groups and the corresponding predictions of the QSPR models of Joback and Reid [Joback KG, Reid RC. Estimation of pure-component properties from group-contributions. Chem Eng Commun 1987;57(1-6):233–43. doi:10.1080/00986448708960487.]. For automatic identification of groups and computation of fuel property values, a modified version of the code presented by Shi and Borchardt [Shi C, Borchardt TB. JRgui: A python program of Joback and Reid method. ACS Omega 2017;2(12):8682-88. doi:10.1021/acsomega.7b01464] was employed."]
["No.","Type","Name","SMILES code","-CH3","-CH2-_nonring",">CH-_nonring",">C<_nonring","r=CH2","r=CH-_nonring","r=C<_nonring","r=C=_nonring","#CH","#C-_nonring","-CH2-_ring",">CH-_ring",">C<_ring","r=CH-_ring","r=C<_ring","-F","-Cl","-Br","-I","-OH_alc","-OH_phenol","-O-_nonring","-O-_ring",">C=O_ nonring",">C=O_ring","O=CH-","-COOH","-COO-","r=O","-NH2",">NH_nonring",">NH_ring",">N-_nonring","-N=_nonring","-N=_ring","r=NH","-CN","-NO2","-SH","-S-_nonring","-S-_ring","Boiling Point [K]","Melting Point [K]","Critical Temperature [K]","Critical Pressure [bar]","Critical Volume [cm3/mol]","Enthalpy of formation [kJ/mol]","Gibbs Free Energy [kJ/mol]","Heat Capacity [J/(mol.K)]","Enthalpy of Vaporization [kJ/mol]","Liquid Viscosity [Pa.s]"]
[1,"Linear alkanes","Methane","C","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA"]
[2,"Linear alkanes","Ethane","CC",2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,245.35999999999899,112.3,401.95422885467798,50.299280720285601,147.5,-84.61,-34.04,51.619421259199903,20.045999999999999,7.0297049663417403E-5]
[3,"Linear alkanes","Propane","CCC",2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,268.24,123.57,427.656009028477,44.091010901061502,203.5,-105.25,-25.619999999999902,74.504400403999995,22.271999999999998,1.1588134045211899E-4]
[4,"Linear alkanes","n-Butane","CCCC",2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,291.12,134.84,452.51766578480198,38.965026550768997,259.5,-125.89,-17.1999999999999,97.389379548799994,24.498000000000001,1.7169622837825E-4]
[5,"Linear alkanes","n-Pentane","CCCCC",2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,314,146.11000000000001,476.68169544870199,34.683636676419702,315.5,-146.52999999999901,-8.7799999999999994,120.274358693599,26.724,2.3957881433440601E-4]
[6,"Linear alkanes","n-Hexane","CCCCCC",2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,336.88,157.38,500.27282748713401,31.070992245923101,371.5,-167.17,-0.35999999999999899,143.15933783840001,28.95,3.2166459597265999E-4]
[7,"Linear alkanes","n-Heptane","CCCCCCC",2,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,359.76,168.64999999999901,523.40130950130902,27.994736989445901,427.5,-187.81,8.06,166.04431698319999,31.175999999999998,4.20433235424719E-4]
[8,"Branched alkanes","2-Methylpropane","CC(C)C",3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,290.67999999999898,119.84,456.18343797057901,39.357124977763199,253.5,-131.16999999999999,-19.639999999999901,97.174134952800003,24.11,1.7048367647542001E-4]
[9,"Branched alkanes","2-Methylbutane","CCC(C)C",3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,313.55999999999898,131.11000000000001,480.28509046563897,35.012779664577501,309.5,-151.81,-11.219999999999899,120.05911409759899,26.335999999999999,2.3788686250795799E-4]
[10,"Branched alkanes","2,2-Dimethylpropane","CC(C)(C)C",4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,310.77,148.53,484.888757138698,35.473056262750298,304.5,-155.27999999999901,-5.94,119.9478837584,25.428000000000001,3.1483970913093E-4]
[11,"Branched alkanes","2-Methylpentane","CCCC(C)C",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,336.44,142.38,503.79580127738302,31.349967207934299,365.5,-172.45,-2.7999999999999901,142.94409324239999,28.562000000000001,3.1939293851341601E-4]
[12,"Branched alkanes","3-Methylpentane","CCC(C)CC",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,336.44,142.38,503.79580127738302,31.349967207934299,365.5,-172.45,-2.7999999999999901,142.94409324239999,28.562000000000001,3.1939293851341601E-4]
[13,"Branched alkanes","2,2-Dimethylbutane","CCC(C)(C)C",4,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,333.65,159.80000000000001,508.29821787125599,31.739734179726199,360.5,-175.91999999999899,2.47999999999998,142.83286290319899,27.654,4.2271178323970301E-4]
[14,"Branched alkanes","2,3-Dimethylbutane","CC(C)C(C)C",4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,336,127.38,507.459840896841,31.6327163266571,359.5,-177.73,-5.24,142.728848646399,28.173999999999999,3.1713732393758698E-4]
[15,"Branched alkanes","2-Methylhexane","CCCCC(C)C",3,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,359.32,153.65,526.82830476117101,28.233242723446299,421.5,-193.09,5.6199999999999903,165.8290723872,30.788,4.1746405477094298E-4]
[16,"Branched alkanes","3-Methylhexane","CCCC(C)CC",3,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,359.32,153.65,526.82830476117101,28.233242723446299,421.5,-193.09,5.6199999999999903,165.8290723872,30.788,4.1746405477094298E-4]
[17,"Branched alkanes","2,2-Dimethylpentane","CCCC(C)(C)C",4,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,356.53,171.07,531.19269812591403,28.566196876514901,416.5,-196.56,10.899999999999901,165.717842047999,29.88,5.5250744068435201E-4]
[18,"Branched alkanes","3,3-Dimethylpentane","CCC(C)(C)CC",4,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,356.53,171.07,531.19269812591403,28.566196876514901,416.5,-196.56,10.899999999999901,165.717842047999,29.88,5.5250744068435201E-4]
[19,"Branched alkanes","2,3-Dimethylpentane","CCC(C)C(C)C",4,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,358.88,138.65,530.39257489411898,28.474809475049799,415.5,-198.36999999999901,3.1799999999999802,165.61382779119899,30.4,4.1451584304400501E-4]
[20,"Branched alkanes","2,4-Dimethylpentane","CC(C)CC(C)C",4,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,358.88,138.65,530.39257489411898,28.474809475049799,415.5,-198.36999999999901,3.1799999999999802,165.61382779119899,30.4,4.1451584304400501E-4]
[21,"Branched alkanes","3-Ethylpentane","CCC(CC)CC",3,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,359.32,153.65,526.82830476117101,28.233242723446299,421.5,-193.09,5.6199999999999903,165.8290723872,30.788,4.1746405477094298E-4]
[22,"Branched alkanes","2,2,3-Trimethylbutane","CC(C)C(C)(C)C",5,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,356.09,156.07,535.02069465876502,28.812058653284002,410.5,-201.83999999999901,8.4600000000000009,165.502597452,29.492000000000001,5.4860552650221105E-4]
[23,"Branched alkanes","2-Methylheptane","CCCCCC(C)C",3,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,382.2,164.92,549.48292894413601,25.5592099545966,477.5,-213.73,14.04,188.71405153199899,33.013999999999903,5.3495625602421805E-4]
[24,"Branched alkanes","3-Methylheptane","CCCCC(C)CC",3,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,382.2,164.92,549.48292894413601,25.5592099545966,477.5,-213.73,14.04,188.71405153199899,33.013999999999903,5.3495625602421805E-4]
[25,"Branched alkanes","4-Methylheptane","CCCC(C)CCC",3,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,382.2,164.92,549.48292894413601,25.5592099545966,477.5,-213.73,14.04,188.71405153199899,33.013999999999903,5.3495625602421805E-4]
[26,"Branched alkanes","2,3-Dimethylhexane","CCCC(C)C(C)C",4,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,381.76,149.91999999999999,552.93398568420002,25.767218944059302,471.5,-219.01,11.6,188.49880693599999,32.625999999999998,5.3117829169559204E-4]
[27,"Branched alkanes","2,4-Dimethylhexane","CCC(C)CC(C)C",4,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,381.76,149.91999999999999,552.93398568420002,25.767218944059302,471.5,-219.01,11.6,188.49880693599999,32.625999999999998,5.3117829169559204E-4]
[28,"Branched alkanes","2,5-Dimethylhexane","CC(C)CCC(C)C",4,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,381.76,149.91999999999999,552.93398568420002,25.767218944059302,471.5,-219.01,11.6,188.49880693599999,32.625999999999998,5.3117829169559204E-4]
[29,"Branched alkanes","3,3-Dimethylhexane","CCCC(C)(C)CC",4,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,379.409999999999,182.34,553.67713062594896,25.845877414554099,472.5,-217.2,19.319999999999901,188.60282119279901,32.106000000000002,7.0800661402141201E-4]
[30,"Branched alkanes","2,2-Dimethylhexane","CCCCC(C)(C)C",4,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,379.409999999999,182.34,553.67713062594896,25.845877414554099,472.5,-217.2,19.319999999999901,188.60282119279901,32.106000000000002,7.0800661402141201E-4]
[31,"Branched alkanes","3,4-Dimethylhexane","CCC(C)C(C)CC",4,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,381.76,149.91999999999999,552.93398568420002,25.767218944059302,471.5,-219.01,11.6,188.49880693599999,32.625999999999998,5.3117829169559204E-4]
[32,"Branched alkanes","3-Ethylhexane","CCCC(CC)CC",3,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,382.2,164.92,549.48292894413601,25.5592099545966,477.5,-213.73,14.04,188.71405153199899,33.013999999999903,5.3495625602421805E-4]
[33,"Branched alkanes","2,2,3-Trimethylpentane","CCC(C)C(C)(C)C",5,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.97,167.34,557.38566898009799,26.057402895133801,466.5,-222.479999999999,16.8799999999999,188.38757659679999,31.718,7.0300653466523499E-4]
[34,"Branched alkanes","2,2,4-Trimethylpentane","CC(C)CC(C)(C)C",5,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.97,167.34,557.38566898009799,26.057402895133801,466.5,-222.479999999999,16.8799999999999,188.38757659679999,31.718,7.0300653466523499E-4]
[35,"Branched alkanes","2,3,3-Trimethylpentane","CCC(C)(C)C(C)C",5,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.97,167.34,557.38566898009799,26.057402895133801,466.5,-222.479999999999,16.8799999999999,188.38757659679999,31.718,7.0300653466523499E-4]
[36,"Branched alkanes","2,3,4-Trimethylpentane","CC(C)C(C)C(C)C",5,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,381.32,134.91999999999999,556.52333515099997,25.977777569955499,465.5,-224.289999999999,9.1599999999999699,188.28356234,32.238,5.2742700808021598E-4]
[37,"Branched alkanes","3-Ethyl-2-methylpentane","CCC(CC)C(C)C",4,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,381.76,149.91999999999999,552.93398568420002,25.767218944059302,471.5,-219.01,11.6,188.49880693599999,32.625999999999998,5.3117829169559204E-4]
[38,"Branched alkanes","3-Ethyl-3-methylpentane","CCC(C)(CC)CC",4,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,379.409999999999,182.34,553.67713062594896,25.845877414554099,472.5,-217.2,19.319999999999901,188.60282119279901,32.106000000000002,7.0800661402141201E-4]
[39,"Branched alkanes","2,2,3,3-Tetramethylbutane","CC(C)(C)C(C)(C)C",6,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,376.17999999999898,184.76,562.33052202952001,26.352516559921401,461.5,-225.95,22.16,188.27634625759899,30.81,9.3041864757765797E-4]
[40,"Branched alkanes","2-Methyloctane","CCCCCCC(C)C",3,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,405.08,176.19,571.84985381039905,23.247833999306199,533.5,-234.37,22.46,211.5990306768,35.239999999999903,6.7517932507971297E-4]
[41,"Branched alkanes","3-Methyloctane","CCCCCC(C)CC",3,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,405.08,176.19,571.84985381039905,23.247833999306199,533.5,-234.37,22.46,211.5990306768,35.239999999999903,6.7517932507971297E-4]
[42,"Branched alkanes","4-Methyloctane","CCCCC(C)CCC",3,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,405.08,176.19,571.84985381039905,23.247833999306199,533.5,-234.37,22.46,211.5990306768,35.239999999999903,6.7517932507971297E-4]
[43,"Branched alkanes","2,2-Dimethylheptane","CCCCCC(C)(C)C",4,4,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,402.289999999999,193.61,575.84526574359302,23.496411745480199,528.5,-237.83999999999901,27.74,211.48780033759999,34.332000000000001,8.9358975135586996E-4]
[44,"Branched alkanes","2,3-Dimethylheptane","CCCCC(C)C(C)C",4,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,404.64,161.19,575.17576698524294,23.428223887604499,527.5,-239.65,20.0199999999999,211.38378608079901,34.851999999999997,6.7041107837383204E-4]
[45,"Branched alkanes","2,4-Dimethylheptane","CCCC(C)CC(C)C",4,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,404.64,161.19,575.17576698524294,23.428223887604499,527.5,-239.65,20.0199999999999,211.38378608079901,34.851999999999997,6.7041107837383204E-4]
[46,"Branched alkanes","2,5-Dimethylheptane","CCC(C)CCC(C)C",4,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,404.64,161.19,575.17576698524294,23.428223887604499,527.5,-239.65,20.0199999999999,211.38378608079901,34.851999999999997,6.7041107837383204E-4]
[47,"Branched alkanes","2,6-Dimethylheptane","CC(C)CCCC(C)C",4,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,404.64,161.19,575.17576698524294,23.428223887604499,527.5,-239.65,20.0199999999999,211.38378608079901,34.851999999999997,6.7041107837383204E-4]
[48,"Branched alkanes","3,3-Dimethylheptane","CCCCC(C)(C)CC",4,4,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,402.289999999999,193.61,575.84526574359302,23.496411745480199,528.5,-237.83999999999901,27.74,211.48780033759999,34.332000000000001,8.9358975135586996E-4]
[49,"Branched alkanes","3,4-Dimethylheptane","CCCC(C)C(C)CC",4,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,404.64,161.19,575.17576698524294,23.428223887604499,527.5,-239.65,20.0199999999999,211.38378608079901,34.851999999999997,6.7041107837383204E-4]
[50,"Branched alkanes","3,5-Dimethylheptane","CCC(C)CC(C)CC",4,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,404.64,161.19,575.17576698524294,23.428223887604499,527.5,-239.65,20.0199999999999,211.38378608079901,34.851999999999997,6.7041107837383204E-4]
[51,"Branched alkanes","4,4-Dimethylheptane","CCCC(C)(C)CCC",4,4,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,402.289999999999,193.61,575.84526574359302,23.496411745480199,528.5,-237.83999999999901,27.74,211.48780033759999,34.332000000000001,8.9358975135586996E-4]
[52,"Branched alkanes","3-Ethylheptane","CCCCC(CC)CC",3,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,405.08,176.19,571.84985381039905,23.247833999306199,533.5,-234.37,22.46,211.5990306768,35.239999999999903,6.7517932507971297E-4]
[53,"Branched alkanes","4-Ethylheptane","CCCC(CC)CCC",3,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,405.08,176.19,571.84985381039905,23.247833999306199,533.5,-234.37,22.46,211.5990306768,35.239999999999903,6.7517932507971297E-4]
[54,"Branched alkanes","2,2,3-Trimethylhexane","CCCC(C)C(C)(C)C",5,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,401.85,178.61,579.42277869622797,23.679708265994101,522.5,-243.11999999999901,25.299999999999901,211.2725557416,33.944000000000003,8.8727904806558898E-4]
[55,"Branched alkanes","2,2,4-Trimethylhexane","CCC(C)CC(C)(C)C",5,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,401.85,178.61,579.42277869622797,23.679708265994101,522.5,-243.11999999999901,25.299999999999901,211.2725557416,33.944000000000003,8.8727904806558898E-4]
[56,"Branched alkanes","2,2,5-Trimethylhexane","CC(C)CCC(C)(C)C",5,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,401.85,178.61,579.42277869622797,23.679708265994101,522.5,-243.11999999999901,25.299999999999901,211.2725557416,33.944000000000003,8.8727904806558898E-4]
[57,"Branched alkanes","2,3,3-Trimethylhexane","CCCC(C)(C)C(C)C",5,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,401.85,178.61,579.42277869622797,23.679708265994101,522.5,-243.11999999999901,25.299999999999901,211.2725557416,33.944000000000003,8.8727904806558898E-4]
[58,"Branched alkanes","2,3,4-Trimethylhexane","CCC(C)C(C)C(C)C",5,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,404.2,146.19,578.63623484809,23.610721534205702,521.5,-244.92999999999901,17.579999999999899,211.16854148479899,34.463999999999999,6.6567650594647799E-4]
[59,"Branched alkanes","2,3,5-Trimethylhexane","CC(C)CC(C)C(C)C",5,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,404.2,146.19,578.63623484809,23.610721534205702,521.5,-244.92999999999901,17.579999999999899,211.16854148479899,34.463999999999999,6.6567650594647799E-4]
[60,"Branched alkanes","2,4,4-Trimethylhexane","CCC(C)(C)CC(C)C",5,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,401.85,178.61,579.42277869622797,23.679708265994101,522.5,-243.11999999999901,25.299999999999901,211.2725557416,33.944000000000003,8.8727904806558898E-4]
[61,"Branched alkanes","3,3,4-Trimethylhexane","CCC(C)C(C)(C)CC",5,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,401.85,178.61,579.42277869622797,23.679708265994101,522.5,-243.11999999999901,25.299999999999901,211.2725557416,33.944000000000003,8.8727904806558898E-4]
[62,"Branched alkanes","3-Ethyl-2-methylhexane","CCCC(CC)C(C)C",4,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,404.64,161.19,575.17576698524294,23.428223887604499,527.5,-239.65,20.0199999999999,211.38378608079901,34.851999999999997,6.7041107837383204E-4]
[63,"Branched alkanes","4-Ethyl-2-methylhexane","CCC(CC)CC(C)C",4,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,404.64,161.19,575.17576698524294,23.428223887604499,527.5,-239.65,20.0199999999999,211.38378608079901,34.851999999999997,6.7041107837383204E-4]
[64,"Branched alkanes","3-Ethyl-3-methylhexane","CCCC(C)(CC)CC",4,4,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,402.289999999999,193.61,575.84526574359302,23.496411745480199,528.5,-237.83999999999901,27.74,211.48780033759999,34.332000000000001,8.9358975135586996E-4]
[65,"Branched alkanes","3-Ethyl-4-methylhexane","CCC(C)C(CC)CC",4,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,404.64,161.19,575.17576698524294,23.428223887604499,527.5,-239.65,20.0199999999999,211.38378608079901,34.851999999999997,6.7041107837383204E-4]
[66,"Branched alkanes","2,2,3,4-Tetramethylpentane","CC(C)C(C)C(C)(C)C",6,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,401.409999999999,163.61000000000001,583.14328744780096,23.8651580386563,516.5,-248.4,22.86,211.05731114559899,33.555999999999997,8.8101291217993405E-4]
[67,"Branched alkanes","2,3,3,4-Tetramethylpentane","CC(C)C(C)(C)C(C)C",6,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,401.409999999999,163.61000000000001,583.14328744780096,23.8651580386563,516.5,-248.4,22.86,211.05731114559899,33.555999999999997,8.8101291217993405E-4]
[68,"Branched alkanes","2,2,4,4-Tetramethylpentane","CC(C)(C)CC(C)(C)C",6,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,399.05999999999898,196.03,584.153045931576,23.935263728309799,517.5,-246.58999999999901,30.579999999999899,211.161325402399,33.036000000000001,1.1743005665207501E-3]
[69,"Branched alkanes","2,2,3,3-Tetramethylpentane","CCC(C)(C)C(C)(C)C",6,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,399.05999999999898,196.03,584.153045931576,23.935263728309799,517.5,-246.58999999999901,30.579999999999899,211.161325402399,33.036000000000001,1.1743005665207501E-3]
[70,"Branched alkanes","3-Ethyl-2,3-dimethylpentane","CCC(C)(CC)C(C)C",5,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,401.85,178.61,579.42277869622797,23.679708265994101,522.5,-243.11999999999901,25.299999999999901,211.2725557416,33.944000000000003,8.8727904806558898E-4]
[71,"Branched alkanes","3-Ethyl-2,2-dimethylpentane","CCC(CC)C(C)(C)C",5,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,401.85,178.61,579.42277869622797,23.679708265994101,522.5,-243.11999999999901,25.299999999999901,211.2725557416,33.944000000000003,8.8727904806558898E-4]
[72,"Branched alkanes","3-Ethyl-2,4-dimethylpentane","CCC(C(C)C)C(C)C",5,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,404.2,146.19,578.63623484809,23.610721534205702,521.5,-244.92999999999901,17.579999999999899,211.16854148479899,34.463999999999999,6.6567650594647799E-4]
[73,"Branched alkanes","3,3-Diethylpentane","CCC(CC)(CC)CC",4,4,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,402.289999999999,193.61,575.84526574359302,23.496411745480199,528.5,-237.83999999999901,27.74,211.48780033759999,34.332000000000001,8.9358975135586996E-4]
[74,"Branched alkanes","2,3,4,5-Tetramethylhexane","CC(C)C(C)C(C)C(C)C",6,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,426.64,142.46,603.97832926207604,21.714036561226099,571.5,-270.85000000000002,23.56,233.83827603359899,36.302,8.2425272773654196E-4]
[75,"Cycloalkanes","Cyclopropane","C1CC1",0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,279.64999999999998,145.75,456.90711543174501,55.443159949635401,161.5,-12.11,42.84,50.076405983999898,22.494,1.5585702882543699E-4]
[76,"Cycloalkanes","Cyclobutane","C1CCC1",0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,306.79999999999899,153.5,494.04186795491103,50.015104561577601,209.5,-38.909999999999997,39.159999999999997,68.308829328000002,24.891999999999999,2.62591880924767E-4]
[77,"Cycloalkanes","Cyclopentane","C1CCCC1",0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,333.95,161.25,530.28979753870499,45.346846693647997,257.5,-65.709999999999994,35.479999999999997,86.541252671999999,27.29,4.1477012887583602E-4]
[78,"Cycloalkanes","Methylcyclopentane","CC1CCCC1",1,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,352.159999999999,168.28,547.18592128661498,38.387774875661997,312.5,-106.69,36.19,111.6476601224,29.207000000000001,4.1357739810654701E-4]
[79,"Cycloalkanes","Cyclohexane","C1CCCCC1",0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,361.099999999999,169,565.72144759517403,41.302925568823802,305.5,-92.51,31.8,104.773676015999,29.687999999999999,6.2893372344092796E-4]
[80,"Cycloalkanes","Ethylcyclopentane","CCC1CCCC1",1,1,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,375.039999999999,179.55,569.14014796915399,34.198556820902098,368.5,-127.33,44.61,134.53263926719899,31.433,5.4238089295150199E-4]
[81,"Cycloalkanes","1,1-Dimethylcyclopentane","CC1(C)CCCC1",2,0,0,0,0,0,0,0,0,0,4,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,375.28,203.45,578.57843857331,36.072108144180199,366.5,-112.09,39.119999999999997,132.122939283199,30.282,"NA"]
[82,"Cycloalkanes","1,2-Dimethylcyclopentane","CC1CCCC1C",2,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,370.37,175.31,563.82669851632102,32.915861462405601,367.5,-147.66999999999999,36.9,136.75406757279899,31.123999999999999,4.0093287228264499E-4]
[83,"Cycloalkanes","1,3-Dimethylcyclopentane","CC1CCC(C)C1",2,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,370.37,175.31,563.82669851632102,32.915861462405601,367.5,-147.66999999999999,36.9,136.75406757279899,31.123999999999999,4.0093287228264499E-4]
[84,"Cycloalkanes","cis-1,3-Dimethylcyclopentane","CC1CCC(C1)C",2,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,370.37,175.31,563.82669851632102,32.915861462405601,367.5,-147.66999999999999,36.9,136.75406757279899,31.123999999999999,4.0093287228264499E-4]
[85,"Cycloalkanes","Methylcyclohexane","CC1CCCCC1",1,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,379.30999999999898,176.03,581.93534072566501,35.220878937033802,360.5,-133.49,32.51,129.88008346640001,31.605,6.0970499202576804E-4]
[86,"Cycloalkanes","Cycloheptane","C1CCCCCC1",0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,388.25,176.75,600.40207221835601,37.776776273464499,353.5,-119.30999999999899,28.12,123.00609935999999,32.085999999999999,9.2718807311732699E-4]
[87,"Cycloalkanes","1,1,3-Trimethylcyclopentane","CC1CCC(C)(C)C1",3,0,0,0,0,0,0,0,0,0,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,393.49,210.48,594.64026455227804,31.070992245923101,421.5,-153.07,39.83,157.22934673359899,32.198999999999998,"NA"]
[88,"Cycloalkanes","1,2,4-Trimethylcyclopentane","CC1CC(C)C(C)C1",3,0,0,0,0,0,0,0,0,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,388.58,182.34,580.26696013418996,28.535685586967599,422.5,-188.65,37.6099999999999,161.860475023199,33.040999999999997,3.8074279287790802E-4]
[89,"Cycloalkanes","Propylcyclopentane","CCCC1CCCC1",1,2,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,397.91999999999899,190.82,590.71907473488397,30.6594604670784,424.5,-147.97,53.03,157.417618412,33.658999999999999,6.9678232282284502E-4]
[90,"Cycloalkanes","Isopropylcyclopentane","CC(C)C1CCCC1",2,0,1,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,397.48,175.82,594.992744166173,30.932899117917401,418.5,-153.25,50.59,157.20237381600001,33.271000000000001,6.9186151157744197E-4]
[91,"Cycloalkanes","1-Ethyl-3-methylcyclopentane","CCC1CCC(C)C1",2,1,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,393.25,186.57999999999899,585.50254021747298,29.568993480332601,423.5,-168.31,45.32,159.6390467176,33.35,5.15067808758736E-4]
[92,"Cycloalkanes","1,1-Dimethylcyclohexane","CC1(C)CCCCC1",2,0,0,0,0,0,0,0,0,0,5,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,402.42999999999898,211.2,612.78197137364202,33.1818471405211,414.5,-138.88999999999999,35.439999999999898,150.35536262720001,32.68,"NA"]
[93,"Cycloalkanes","1,2-Dimethylcyclohexane","CC1CCCCC1C",2,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,397.52,183.06,597.96844762745798,30.3896315439512,415.5,-174.47,33.22,154.986490916799,33.521999999999998,5.7900161733767902E-4]
[94,"Cycloalkanes","1,3-Dimethylcyclohexane","CC1CCCC(C)C1",2,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,397.52,183.06,597.96844762745798,30.3896315439512,415.5,-174.47,33.22,154.986490916799,33.521999999999998,5.7900161733767902E-4]
[95,"Cycloalkanes","1,4-Dimethylcyclohexane","CC1CCC(C)CC1",2,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,397.52,183.06,597.96844762745798,30.3896315439512,415.5,-174.47,33.22,154.986490916799,33.521999999999998,5.7900161733767902E-4]
[96,"Cycloalkanes","Ethylcyclohexane","CCC1CCCCC1",1,1,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,402.18999999999897,187.3,603.15988051438603,31.526238815672599,416.5,-154.13,40.93,152.76506261119999,33.831000000000003,7.8327180419017104E-4]
[97,"Cycloalkanes","Methylcycloheptane","CC1CCCCCC1",1,0,0,0,0,0,0,0,0,0,6,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,406.45999999999901,183.78,616.00546357411895,32.430300797525902,408.5,-160.29,28.83,148.112506810399,34.003,8.8049696317469401E-4]
[98,"Cycloalkanes","Cyclooctane","C1CCCCCCC1",0,0,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,415.4,184.5,634.39218081856995,34.683636676419603,401.5,-146.11000000000001,24.44,141.23852270399999,34.484000000000002,1.3389857280963499E-3]
[99,"Cycloalkanes","1,1,2,4-Tetramethylcyclopentane","CC1CC(C)C(C)(C)C1",4,0,0,0,0,0,0,0,0,0,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,411.7,217.51,610.55909832418797,27.0421633297989,476.5,-194.05,40.5399999999999,182.335754184,34.116,"NA"]
[100,"Cycloalkanes","1,1,2-Trimethylcyclohexane","CC1CCCCC1(C)C",3,0,0,0,0,0,0,0,0,0,4,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,420.64,218.23,628.286193024054,28.7502964874325,469.5,-179.87,36.15,175.46177007759999,34.597000000000001,"NA"]
[101,"Cycloalkanes","1,1,3-Trimethylcyclohexane","CC1CCCC(C)(C)C1",3,0,0,0,0,0,0,0,0,0,4,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,420.64,218.23,628.286193024054,28.7502964874325,469.5,-179.87,36.15,175.46177007759999,34.597000000000001,"NA"]
[102,"Cycloalkanes","1,2,3-Trimethylcyclohexane","CC1CCCC(C)C1C",3,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,415.73,190.09,613.86890103350299,26.488319048624302,470.5,-215.45,33.93,180.09289836719901,35.439,5.4125307699130298E-4]
[103,"Cycloalkanes","1,2,4-Trimethylcyclohexane","CC1CCC(C)C(C)C1",3,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,415.73,190.09,613.86890103350299,26.488319048624302,470.5,-215.45,33.93,180.09289836719901,35.439,5.4125307699130298E-4]
[104,"Cycloalkanes","1,3,5-Trimethylcyclohexane","CC1CC(C)CC(C)C1",3,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,415.73,190.09,613.86890103350299,26.488319048624302,470.5,-215.45,33.93,180.09289836719901,35.439,5.4125307699130298E-4]
[105,"Cycloalkanes","1,1-Dimethylcycloheptane","CC1(C)CCCCCC1",2,0,0,0,0,0,0,0,0,0,6,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,429.57999999999902,218.95,646.34629428325195,30.6255357554661,462.5,-165.69,31.759999999999899,168.587785971199,35.078000000000003,"NA"]
[106,"Cycloalkanes","Ethylcycloheptane","CCC1CCCCCC1",1,1,0,0,0,0,0,0,0,0,6,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,429.33999999999901,195.05,636.577046313344,29.155334959812201,464.5,-180.93,37.25,170.99748595519901,36.228999999999999,1.1134768197028099E-3]
[107,"Linear alkenes","Ethene","C=C",0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,234.56,113.86,387.51145220577502,52.662511243446097,129.5,49.03,61.42,44.968611999999901,18.748000000000001,6.5742734615782195E-5]
[108,"Linear alkenes","Propene","CC=C",1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,264.91999999999899,121.81,427.64029097941898,46.657111290274401,184.5,20.18,62.22,63.974295304800002,21.602,1.01912398066178E-4]
[109,"Linear alkenes","1-Butene","CCC=C",1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,287.79999999999899,133.08000000000001,452.568266730841,41.091387245233399,240.5,-0.45999999999999303,70.64,86.859274449599994,23.827999999999999,1.52744841802356E-4]
[110,"Linear alkenes","2-Butene","CC=CC",2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,295.27999999999997,129.76,466.33417246531002,41.623309053069697,239.5,-8.67,63.02,82.979978609599996,24.456,1.40428014208867E-4]
[111,"Linear alkenes","1-Pentene","CCCC=C",1,2,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,310.68,144.35,476.76244234037199,36.465261733062597,296.5,-21.099999999999898,79.06,109.74425359440001,26.053999999999998,2.1462354378558199E-4]
[112,"Linear alkenes","2-Pentene","CCC=CC",2,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,318.159999999999,141.03,490.205375806993,36.909684953693102,295.5,-29.31,71.44,105.864957754399,26.681999999999999,1.9731702688381201E-4]
[113,"Linear alkenes","1-Hexene","CCCCC=C",1,3,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,333.56,155.62,500.35250881271998,32.578553407977303,352.5,-41.739999999999903,87.479999999999905,132.62923273920001,28.28,2.8950722265579202E-4]
[114,"Linear alkenes","2-Hexene","CCCC=CC",2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,341.039999999999,152.30000000000001,513.49091068088796,32.953663195108099,351.5,-49.95,79.86,128.74993689920001,28.908000000000001,2.6616233908103101E-4]
[115,"Linear alkenes","3-Hexene","CCC=CCC",2,2,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,341.039999999999,152.30000000000001,513.49091068088796,32.953663195108099,351.5,-49.95,79.86,128.74993689920001,28.908000000000001,2.6616233908103101E-4]
[116,"Linear alkenes","1-Heptene","CCCCCC=C",1,4,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,356.44,166.89,523.452651039344,29.281685125840902,408.5,-62.379999999999903,95.9,155.514211883999,30.506,3.7967061705703999E-4]
[117,"Linear alkenes","2-Heptene","CCCCC=CC",2,3,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,363.91999999999899,163.57,536.30348870930902,29.6011774164329,407.5,-70.589999999999904,88.28,151.63491604399999,31.134,3.4905526221149901E-4]
[118,"Linear alkenes","3-Heptene","CCCC=CCC",2,3,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,363.91999999999899,163.57,536.30348870930902,29.6011774164329,407.5,-70.589999999999904,88.28,151.63491604399999,31.134,3.4905526221149901E-4]
[119,"Linear alkenes","1-Octene","CCCCCCC=C",1,5,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,379.32,178.16,546.16439738421604,26.461074700672299,464.5,-83.02,104.32,178.3991910288,32.731999999999999,4.87752754380753E-4]
[120,"Linear alkenes","2-Octene","CCCCCC=CC",2,4,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.8,174.84,558.74327485731499,26.735423045293,463.5,-91.23,96.7,174.51989518879901,33.36,4.48422021420679E-4]
[121,"Linear alkenes","3-Octene","CCCCC=CCC",2,4,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.8,174.84,558.74327485731499,26.735423045293,463.5,-91.23,96.7,174.51989518879901,33.36,4.48422021420679E-4]
[122,"Linear alkenes","4-Octene","CCCC=CCCC",2,4,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.8,174.84,558.74327485731499,26.735423045293,463.5,-91.23,96.7,174.51989518879901,33.36,4.48422021420679E-4]
[123,"Linear alkenes","1-Nonene","CCCCCCCC=C",1,6,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,402.2,189.43,568.578923497451,24.0292195309496,520.5,-103.66,112.74,201.28417017359999,34.957999999999998,6.1681233265243403E-4]
[124,"Linear alkenes","3-Nonene","CCCCCC=CCC",2,5,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,409.68,186.10999999999899,580.90018401269595,24.2665437161785,519.5,-111.87,105.12,197.40487433359999,35.585999999999999,5.6707467166713997E-4]
[125,"Linear alkenes","4-Nonene","CCCCC=CCCC",2,5,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,409.68,186.10999999999899,580.90018401269595,24.2665437161785,519.5,-111.87,105.12,197.40487433359999,35.585999999999999,5.6707467166713997E-4]
[126,"Branched alkenes","2-Methylpropene","CC(C)=C",2,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,287.68,119.12,456.065519214613,41.356065383939303,241.5,-10.25,62.089999999999897,86.987819715199905,23.908000000000001,"NA"]
[127,"Branched alkenes","2-Methyl-2-butene","CC=C(C)C",3,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,318.039999999999,127.07,493.78737572115898,37.134949520606298,296.5,-39.1,62.89,105.993503019999,26.762,"NA"]
[128,"Branched alkenes","2-Methyl-1-butene","CCC(C)=C",2,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,310.56,130.38999999999999,480.19854391419199,36.686463905472102,297.5,-30.89,70.509999999999906,109.87279886,26.134,"NA"]
[129,"Branched alkenes","3-Methyl-1-butene","CC(C)C=C",2,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,310.24,129.35,480.50164470831101,36.8201527005372,290.5,-26.38,76.62,109.52900899839899,25.666,2.13107830896211E-4]
[130,"Branched alkenes","2-Methyl-1-pentene","CCCC(C)=C",2,2,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,333.44,141.66,503.71319286245102,32.765303116733897,353.5,-51.53,78.930000000000007,132.7577780048,28.36,"NA"]
[131,"Branched alkenes","3-Methyl-1-pentene","CCC(C)C=C",2,1,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,333.12,140.62,504.01004352578798,32.878124736975003,346.5,-47.02,85.04,132.41398814319999,27.891999999999999,2.8746266677340601E-4]
[132,"Branched alkenes","4-Methyl-1-pentene","CC(C)CC=C",2,1,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,333.12,140.62,504.01004352578798,32.878124736975003,346.5,-47.02,85.04,132.41398814319999,27.891999999999999,2.8746266677340601E-4]
[133,"Branched alkenes","2-Methyl-2-pentene","CCC=C(C)C",3,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,340.91999999999899,138.34,516.987745394787,33.143652211725602,352.5,-59.74,71.31,128.87848216479901,28.988,"NA"]
[134,"Branched alkenes","3-Methyl-2-pentene","CCC(C)=CC",3,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,340.91999999999899,138.34,516.987745394787,33.143652211725602,352.5,-59.74,71.31,128.87848216479901,28.988,"NA"]
[135,"Branched alkenes","4-Methyl-2-pentene","CC=CC(C)C",3,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,340.599999999999,137.30000000000001,517.31293445610095,33.258435336954498,345.5,-55.23,77.42,128.53469230319999,28.52,2.64282649272101E-4]
[136,"Branched alkenes","2-Ethyl-1-butene","CCC(=C)CC",2,2,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,333.44,141.66,503.71319286245102,32.765303116733897,353.5,-51.53,78.930000000000007,132.7577780048,28.36,"NA"]
[137,"Branched alkenes","2,3-Dimethyl-1-butene","CC(C)C(C)=C",3,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,333,126.66,507.49383223543202,33.0674599329854,347.5,-56.81,76.489999999999995,132.54253340879899,27.972000000000001,"NA"]
[138,"Branched alkenes","3,3-Dimethyl-1-butene","CC(C)(C)C=C",3,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,330.33,158.04,508.76374153415702,33.296828909905102,341.5,-50.489999999999903,90.32,132.30275780399899,26.984000000000002,3.8045254554531398E-4]
[139,"Branched alkenes","2,3-Dimethyl-2-butene","CC(C)=C(C)C",4,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,340.79999999999899,124.38,520.59229716483696,33.335289003621497,353.5,-69.53,62.76,129.0070274304,29.068000000000001,"NA"]
[140,"Branched alkenes","2-Methyl-1-hexene","CCCCC(C)=C",2,3,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,356.32,152.93,526.72573596994403,29.440781193464399,409.5,-72.169999999999902,87.35,155.64275714959999,30.585999999999999,"NA"]
[141,"Branched alkenes","3-Methyl-1-hexene","CCCC(C)C=C",2,2,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,356,151.88999999999999,527.01278023756504,29.536862003780701,402.5,-67.66,93.46,155.29896728799901,30.117999999999999,3.76989309881516E-4]
[142,"Branched alkenes","4-Methyl-1-hexene","CCC(C)CC=C",2,2,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,356,151.88999999999999,527.01278023756504,29.536862003780701,402.5,-67.66,93.46,155.29896728799901,30.117999999999999,3.76989309881516E-4]
[143,"Branched alkenes","5-Methyl-1-hexene","CC(C)CCC=C",2,2,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,356,151.88999999999999,527.01278023756504,29.536862003780701,402.5,-67.66,93.46,155.29896728799901,30.117999999999999,3.76989309881516E-4]
[144,"Branched alkenes","2-Methyl-2-hexene","CCCC=C(C)C",3,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,363.8,149.61000000000001,539.70382840052901,29.762888000168999,408.5,-80.38,79.73,151.76346130959899,31.213999999999999,"NA"]
[145,"Branched alkenes","3-Methyl-2-hexene","CCCC(C)=CC",3,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,363.8,149.61000000000001,539.70382840052901,29.762888000168999,408.5,-80.38,79.73,151.76346130959899,31.213999999999999,"NA"]
[146,"Branched alkenes","4-Methyl-2-hexene","CCC(C)C=CC",3,1,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,363.479999999999,148.57,540.01738609953497,29.860551225775598,401.5,-75.87,85.84,151.41967144799901,30.745999999999999,3.46590166580774E-4]
[147,"Branched alkenes","5-Methyl-2-hexene","CC=CCC(C)C",3,1,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,363.479999999999,148.57,540.01738609953497,29.860551225775598,401.5,-75.87,85.84,151.41967144799901,30.745999999999999,3.46590166580774E-4]
[148,"Branched alkenes","2-Methyl-3-hexene","CCC=CC(C)C",3,1,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,363.479999999999,148.57,540.01738609953497,29.860551225775598,401.5,-75.87,85.84,151.41967144799901,30.745999999999999,3.46590166580774E-4]
[149,"Branched alkenes","3-Methyl-3-hexene","CCC=C(C)CC",3,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,363.8,149.61000000000001,539.70382840052901,29.762888000168999,408.5,-80.38,79.73,151.76346130959899,31.213999999999999,"NA"]
[150,"Branched alkenes","2-Ethyl-1-pentene","CCCC(=C)CC",2,3,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,356.32,152.93,526.72573596994403,29.440781193464399,409.5,-72.169999999999902,87.35,155.64275714959999,30.585999999999999,"NA"]
[151,"Branched alkenes","3-Ethyl-1-pentene","CCC(CC)C=C",2,2,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,356,151.88999999999999,527.01278023756504,29.536862003780701,402.5,-67.66,93.46,155.29896728799901,30.117999999999999,3.76989309881516E-4]
[152,"Branched alkenes","2,3-Dimethyl-1-pentene","CCC(C)C(C)=C",3,1,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,355.88,137.93,530.405272074594,29.698045126179501,403.5,-77.45,84.91,155.4275125536,30.198,"NA"]
[153,"Branched alkenes","2,4-Dimethyl-1-pentene","CC(C)CC(C)=C",3,1,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,355.88,137.93,530.405272074594,29.698045126179501,403.5,-77.45,84.91,155.4275125536,30.198,"NA"]
[154,"Branched alkenes","3,3-Dimethyl-1-pentene","CCC(C)(C)C=C",3,1,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,353.21,169.31,531.62724551026599,29.893212477068101,397.5,-71.129999999999896,98.74,155.187736948799,29.21,4.9893972040846205E-4]
[155,"Branched alkenes","3,4-Dimethyl-1-pentene","CC(C)C(C)C=C",3,0,2,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,355.56,136.88999999999999,530.71507527695405,29.7953891039453,396.5,-72.94,91.02,155.08372269199899,29.73,3.7432693861476802E-4]
[156,"Branched alkenes","4,4-Dimethyl-1-pentene","CC(C)(C)CC=C",3,1,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,353.21,169.31,531.62724551026599,29.893212477068101,397.5,-71.129999999999896,98.74,155.187736948799,29.21,4.9893972040846205E-4]
[157,"Branched alkenes","3-Ethyl-2-pentene","CCC(CC)=CC",3,2,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,363.8,149.61000000000001,539.70382840052901,29.762888000168999,408.5,-80.38,79.73,151.76346130959899,31.213999999999999,"NA"]
[158,"Branched alkenes","2,3-Dimethyl-2-pentene","CCC(C)=C(C)C",4,1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,363.67999999999898,135.65,543.20826045784497,29.925927344636499,409.5,-90.17,71.179999999999893,151.89200657519899,31.294,"NA"]
[159,"Branched alkenes","2,4-Dimethyl-2-pentene","CC(C)C=C(C)C",4,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,363.35999999999899,134.61000000000001,543.54180311556399,30.024394820791802,402.5,-85.66,77.289999999999907,151.5482167136,30.826000000000001,"NA"]
[160,"Branched alkenes","3,4-Dimethyl-2-pentene","CC=C(C)C(C)C",4,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,363.35999999999899,134.61000000000001,543.54180311556399,30.024394820791802,402.5,-85.66,77.289999999999907,151.5482167136,30.826000000000001,"NA"]
[161,"Branched alkenes","4,4-Dimethyl-2-pentene","CC=CC(C)(C)C",4,0,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,360.69,165.99,544.94336926569201,30.222793365855001,396.5,-79.339999999999904,91.12,151.308441108799,29.838000000000001,4.5870690833244699E-4]
[162,"Branched alkenes","2-Ethyl-3-methyl-1-butene","CCC(=C)C(C)C",3,1,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,355.88,137.93,530.405272074594,29.698045126179501,403.5,-77.45,84.91,155.4275125536,30.198,"NA"]
[163,"Branched alkenes","2,3,3-Trimethyl-1-butene","CC(=C)C(C)(C)C",4,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,353.09,155.35,535.24980524829095,30.057325330870999,398.5,-80.919999999999902,90.19,155.31628221439999,29.29,"NA"]
[164,"Branched alkenes","2-Methyl-1-heptene","CCCCCC(C)=C",2,4,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,379.2,164.2,549.339303593061,26.5977182881389,465.5,-92.81,95.77,178.52773629439901,32.811999999999998,"NA"]
[165,"Branched alkenes","3-Methyl-1-heptene","CCCCC(C)C=C",2,3,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.88,163.16,549.61342612991996,26.680213100197999,458.5,-88.3,101.88,178.18394643279899,32.344000000000001,4.8430815029118599E-4]
[166,"Branched alkenes","4-Methyl-1-heptene","CCCC(C)CC=C",2,3,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.88,163.16,549.61342612991996,26.680213100197999,458.5,-88.3,101.88,178.18394643279899,32.344000000000001,4.8430815029118599E-4]
[167,"Branched alkenes","5-Methyl-1-heptene","CCC(C)CCC=C",2,3,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.88,163.16,549.61342612991996,26.680213100197999,458.5,-88.3,101.88,178.18394643279899,32.344000000000001,4.8430815029118599E-4]
[168,"Branched alkenes","6-Methyl-1-heptene","CC(C)CCCC=C",2,3,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.88,163.16,549.61342612991996,26.680213100197999,458.5,-88.3,101.88,178.18394643279899,32.344000000000001,4.8430815029118599E-4]
[169,"Branched alkenes","2-methyl-2-heptene","CCCCC=C(C)C",3,3,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.68,160.88,562.03730178839101,26.874199988659001,464.5,-101.02,88.15,174.6484404544,33.44,"NA"]
[170,"Branched alkenes","3-methyl-2-heptene","CCCCC(C)=CC",3,3,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.68,160.88,562.03730178839101,26.874199988659001,464.5,-101.02,88.15,174.6484404544,33.44,"NA"]
[171,"Branched alkenes","4-methyl-2-heptene","CCCC(C)C=CC",3,2,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.36,159.84,562.33626937508302,26.9579854405312,457.5,-96.51,94.26,174.30465059279899,32.972000000000001,4.45255178558258E-4]
[172,"Branched alkenes","5-methyl-2-heptene","CCC(C)CC=CC",3,2,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.36,159.84,562.33626937508302,26.9579854405312,457.5,-96.51,94.26,174.30465059279899,32.972000000000001,4.45255178558258E-4]
[173,"Branched alkenes","6-methyl-2-heptene","CC=CCCC(C)C",3,2,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.36,159.84,562.33626937508302,26.9579854405312,457.5,-96.51,94.26,174.30465059279899,32.972000000000001,4.45255178558258E-4]
[174,"Branched alkenes","2-methyl-3-heptene","CCCC=CC(C)C",3,2,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.36,159.84,562.33626937508302,26.9579854405312,457.5,-96.51,94.26,174.30465059279899,32.972000000000001,4.45255178558258E-4]
[175,"Branched alkenes","3-methyl-3-heptene","CCCC=C(C)CC",3,3,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.68,160.88,562.03730178839101,26.874199988659001,464.5,-101.02,88.15,174.6484404544,33.44,"NA"]
[176,"Branched alkenes","4-methyl-3-heptene","CCCC(C)=CCC",3,3,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.68,160.88,562.03730178839101,26.874199988659001,464.5,-101.02,88.15,174.6484404544,33.44,"NA"]
[177,"Branched alkenes","5-methyl-3-heptene","CCC=CC(C)CC",3,2,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.36,159.84,562.33626937508302,26.9579854405312,457.5,-96.51,94.26,174.30465059279899,32.972000000000001,4.45255178558258E-4]
[178,"Branched alkenes","6-methyl-3-heptene","CCC=CCC(C)C",3,2,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.36,159.84,562.33626937508302,26.9579854405312,457.5,-96.51,94.26,174.30465059279899,32.972000000000001,4.45255178558258E-4]
[179,"Branched alkenes","2,3-Dimethyl-1-hexene","CCCC(C)C(C)=C",3,2,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.76,149.19999999999999,552.90423987892598,26.818559837972899,459.5,-98.089999999999904,93.33,178.31249169839899,32.423999999999999,"NA"]
[180,"Branched alkenes","2,4-Dimethyl-1-hexene","CCC(C)CC(C)=C",3,2,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.76,149.19999999999999,552.90423987892598,26.818559837972899,459.5,-98.089999999999904,93.33,178.31249169839899,32.423999999999999,"NA"]
[181,"Branched alkenes","2,5-Dimethyl-1-hexene","CC(C)CCC(C)=C",3,2,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.76,149.19999999999999,552.90423987892598,26.818559837972899,459.5,-98.089999999999904,93.33,178.31249169839899,32.423999999999999,"NA"]
[182,"Branched alkenes","3,4-Dimethyl-1-hexene","CCC(C)C(C)C=C",3,1,2,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.44,148.16,553.20064080292298,26.902085019197301,452.5,-93.58,99.44,177.968701836799,31.956,4.8088787266052299E-4]
[183,"Branched alkenes","3,5-Dimethyl-1-hexene","CC(C)CC(C)C=C",3,1,2,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.44,148.16,553.20064080292298,26.902085019197301,452.5,-93.58,99.44,177.968701836799,31.956,4.8088787266052299E-4]
[184,"Branched alkenes","4,5-Dimethyl-1-hexene","CC(C)C(C)CC=C",3,1,2,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.44,148.16,553.20064080292298,26.902085019197301,452.5,-93.58,99.44,177.968701836799,31.956,4.8088787266052299E-4]
[185,"Branched alkenes","3,3-Dimethyl-1-hexene","CCCC(C)(C)C=C",3,2,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,376.09,180.57999999999899,554.05616431494695,26.986001011974999,453.5,-91.769999999999897,107.16,178.07271609359901,31.436,6.4097460263202002E-4]
[186,"Branched alkenes","4,4-Dimethyl-1-hexene","CCC(C)(C)CC=C",3,2,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,376.09,180.57999999999899,554.05616431494695,26.986001011974999,453.5,-91.769999999999897,107.16,178.07271609359901,31.436,6.4097460263202002E-4]
[187,"Branched alkenes","5,5-Dimethyl-1-hexene","CC(C)(C)CCC=C",3,2,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,376.09,180.57999999999899,554.05616431494695,26.986001011974999,453.5,-91.769999999999897,107.16,178.07271609359901,31.436,6.4097460263202002E-4]
[188,"Branched alkenes","2,3-Dimethyl-2-hexene","CCCC(C)=C(C)C",4,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.55999999999898,146.91999999999999,565.43202306475803,27.014060278093499,465.5,-110.81,79.599999999999994,174.776985719999,33.519999999999897,"NA"]
[189,"Branched alkenes","2,4-Dimethyl-2-hexene","CCC(C)C=C(C)C",4,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.24,145.88,565.75046798112896,27.098501154802602,458.5,-106.3,85.709999999999894,174.43319585839899,33.052,"NA"]
[190,"Branched alkenes","2,5-Dimethyl-2-hexene","CC(C)CC=C(C)C",4,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.24,145.88,565.75046798112896,27.098501154802602,458.5,-106.3,85.709999999999894,174.43319585839899,33.052,"NA"]
[191,"Branched alkenes","3,4-Dimethyl-2-hexene","CCC(C)C(C)=CC",4,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.24,145.88,565.75046798112896,27.098501154802602,458.5,-106.3,85.709999999999894,174.43319585839899,33.052,"NA"]
[192,"Branched alkenes","3,5-Dimethyl-2-hexene","CC=C(C)CC(C)C",4,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.24,145.88,565.75046798112896,27.098501154802602,458.5,-106.3,85.709999999999894,174.43319585839899,33.052,"NA"]
[193,"Branched alkenes","4,4-Dimethyl-2-hexene","CCC(C)(C)C=CC",4,1,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,383.57,177.26,567.07053052266701,27.2685750124412,452.5,-99.979999999999905,99.539999999999907,174.19342025359899,32.064,5.8928857789123398E-4]
[194,"Branched alkenes","4,5-Dimethyl-2-hexene","CC=CC(C)C(C)C",4,0,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,385.91999999999899,144.84,566.07260726072604,27.183338570656499,451.5,-101.79,91.82,174.089405996799,32.584000000000003,4.4211070055134302E-4]
[195,"Branched alkenes","5,5-Dimethyl-2-hexene","CC=CCC(C)(C)C",4,1,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,383.57,177.26,567.07053052266701,27.2685750124412,452.5,-99.979999999999905,99.539999999999907,174.19342025359899,32.064,5.8928857789123398E-4]
[196,"Branched alkenes","2,2-Dimethyl-3-hexene","CCC=CC(C)(C)C",4,1,0,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,383.57,177.26,567.07053052266701,27.2685750124412,452.5,-99.979999999999905,99.539999999999907,174.19342025359899,32.064,5.8928857789123398E-4]
[197,"Branched alkenes","2,3-Dimethyl-3-hexene","CCC=C(C)C(C)C",4,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.24,145.88,565.75046798112896,27.098501154802602,458.5,-106.3,85.709999999999894,174.43319585839899,33.052,"NA"]
[198,"Branched alkenes","2,4-Dimethyl-3-hexene","CCC(C)=CC(C)C",4,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.24,145.88,565.75046798112896,27.098501154802602,458.5,-106.3,85.709999999999894,174.43319585839899,33.052,"NA"]
[199,"Branched alkenes","2,5-Dimethyl-3-hexene","CC(C)C=CC(C)C",4,0,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,385.91999999999899,144.84,566.07260726072604,27.183338570656499,451.5,-101.79,91.82,174.089405996799,32.584000000000003,4.4211070055134302E-4]
[200,"Branched alkenes","3,4-Dimethyl-3-hexene","CCC(C)=C(C)CC",4,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.55999999999898,146.91999999999999,565.43202306475803,27.014060278093499,465.5,-110.81,79.599999999999994,174.776985719999,33.519999999999897,"NA"]
[201,"Branched alkenes","3-Ethyl-2-methyl-1-pentene","CCC(CC)C(C)=C",3,2,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.76,149.19999999999999,552.90423987892598,26.818559837972899,459.5,-98.089999999999904,93.33,178.31249169839899,32.423999999999999,"NA"]
[202,"Branched alkenes","3-Ethyl-4-methyl-1-pentene","CCC(C=C)C(C)C",3,1,2,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.44,148.16,553.20064080292298,26.902085019197301,452.5,-93.58,99.44,177.968701836799,31.956,4.8088787266052299E-4]
[203,"Branched alkenes","2,3,3-Trimethyl-1-pentene","CCC(C)(C)C(C)=C",4,1,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,375.969999999999,166.62,557.57081417766506,27.1267361111111,454.5,-101.55999999999899,98.6099999999999,178.20126135919901,31.515999999999998,"NA"]
[204,"Branched alkenes","2,3,4-trimethyl-1-pentene","CC(C)C(C)C(C)=C",4,0,2,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.32,134.19999999999999,556.61147083374703,27.0421633297989,453.5,-103.37,90.89,178.09724710239999,32.036000000000001,"NA"]
[205,"Branched alkenes","2,4,4-Trimethyl-1-pentene","CC(=C)CC(C)(C)C",4,1,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,375.969999999999,166.62,557.57081417766506,27.1267361111111,454.5,-101.55999999999899,98.6099999999999,178.20126135919901,31.515999999999998,"NA"]
[206,"Branched alkenes","3,3,4-trimethyl-1-pentene","CC(C)C(C)(C)C=C",4,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,375.65,165.57999999999899,557.90973048779199,27.211706258338602,447.5,-97.05,104.72,177.85747149759899,31.047999999999998,6.36447916277706E-4]
[207,"Branched alkenes","3,4,4-trimethyl-1-pentene","CC(C=C)C(C)(C)C",4,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,375.65,165.57999999999899,557.90973048779199,27.211706258338602,447.5,-97.05,104.72,177.85747149759899,31.047999999999998,6.36447916277706E-4]
[208,"Branched alkenes","2,4,4-Trimethyl-2-pentene","CC(C)=CC(C)(C)C",5,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,383.45,163.30000000000001,570.71733237505805,27.411529289219001,453.5,-109.769999999999,90.989999999999895,174.32196551919901,32.143999999999998,"NA"]
[209,"Branched alkenes","3-Ethyl-2-methyl-2-pentene","CCC(CC)=C(C)C",4,2,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.55999999999898,146.91999999999999,565.43202306475803,27.014060278093499,465.5,-110.81,79.599999999999994,174.776985719999,33.519999999999897,"NA"]
[210,"Branched alkenes","3-Ethyl-4-methyl-2-pentene","CCC(=CC)C(C)C",4,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.24,145.88,565.75046798112896,27.098501154802602,458.5,-106.3,85.709999999999894,174.43319585839899,33.052,"NA"]
[211,"Branched alkenes","2,3,4-Trimethyl-2-pentene","CC(C)C(C)=C(C)C",5,0,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.12,131.91999999999999,569.26896190726302,27.240118374658401,459.5,-116.09,77.16,174.56174112399901,33.131999999999998,"NA"]
[212,"Branched alkenes","3,4,4-Trimethyl-2-pentene","CC=C(C)C(C)(C)C",5,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,383.45,163.30000000000001,570.71733237505805,27.411529289219001,453.5,-109.769999999999,90.989999999999895,174.32196551919901,32.143999999999998,"NA"]
[213,"Branched alkenes","2-Ethyl-3,3-dimethyl-1-butene","CCC(=C)C(C)(C)C",4,1,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,375.969999999999,166.62,557.57081417766506,27.1267361111111,454.5,-101.55999999999899,98.6099999999999,178.20126135919901,31.515999999999998,"NA"]
[214,"Cycloalkenes","Cyclopropene","C1C=C1",0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,278.81,146.51,457.98225904755202,58.539475217020403,147.5,45.67,72.8,42.409139950399897,22.786000000000001,1.30386566439028E-4]
[215,"Cycloalkenes","Cyclobutene","C1CC=C1",0,0,0,0,0,0,0,0,0,0,2,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,305.95999999999998,154.26,495.24034469090498,52.662511243446097,195.5,18.87,69.12,60.641563294400001,25.184000000000001,2.2244205867253899E-4]
[216,"Cycloalkenes","Cyclopentene","C1CC=CC1",0,0,0,0,0,0,0,0,0,0,3,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,333.11,162.01,531.59551873483599,47.628096957469502,243.5,-7.9299999999999899,65.44,78.873986638399899,27.582000000000001,3.5397149882687002E-4]
[217,"Cycloalkenes","1-Methylcyclopentene","CC1=CCCC1",1,0,0,0,0,0,0,0,0,0,3,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,360.969999999999,185.8,560.65742717557498,41.091387245233399,299.5,-40.04,64.229999999999905,103.6274025024,30.47,4.43819569933865E-4]
[218,"Cycloalkenes","Cyclohexene","C1CCC=CC1",0,0,0,0,0,0,0,0,0,0,4,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,360.26,169.76,567.11973697582903,43.282548476454203,291.5,-34.729999999999997,61.76,97.106409982399995,29.98,5.3938965944493001E-4]
[219,"Cycloalkenes","1-Ethylcyclopentene"," CCC1=CCCC1 ",1,1,0,0,0,0,0,0,0,0,3,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,383.849999999999,197.07,582.29915249191299,36.465261733062597,355.5,-60.6799999999999,72.650000000000006,126.51238164719901,32.695999999999998,5.8408222041304099E-4]
[220,"Cycloalkenes","3-Ethylcyclopentene"," CCC1CCC=C1 ",1,1,0,0,0,0,0,0,0,0,2,1,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,374.2,180.31,570.35254432715305,35.685278680615298,354.5,-69.55,74.569999999999993,126.865373233599,31.725000000000001,4.6679056469452798E-4]
[221,"Cycloalkenes","1-Methylcyclohexene","CC1=CCCCC1",1,0,0,0,0,0,0,0,0,0,4,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,388.12,193.55,595.22911259884597,37.591709674715098,347.5,-66.839999999999904,60.55,121.8598258464,32.868000000000002,6.5658257908279296E-4]
[222,"Cycloalkenes","Cycloheptene","C1CCC=CCC1",0,0,0,0,0,0,0,0,0,0,5,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,387.409999999999,177.51,601.879505901063,39.5056890167468,339.5,-61.529999999999902,58.08,115.338833326399,32.378,7.9796808820691305E-4]
[223,"Cycloalkenes","1,5,5-Trimethylcyclopentene"," CC1=CCCC1(C)C ",3,0,0,0,0,0,0,0,0,0,2,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,402.29999999999899,228,607.73697663317,33.029462280353997,408.5,-86.42,67.869999999999905,149.20908911359899,33.462000000000003,"NA"]
[224,"Cycloalkenes","1-Propylcyclopentene"," CCCC1=CCCC1 ",1,2,0,0,0,0,0,0,0,0,3,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,406.729999999999,208.34,603.59431338857701,32.578553407977303,411.5,-81.319999999999894,81.069999999999993,149.39736079199901,34.921999999999997,7.5232104875690598E-4]
[225,"Cycloalkenes","1-Ethylcyclohexene"," CCC1=CCCCC1 ",1,1,0,0,0,0,0,0,0,0,4,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,411,204.82,616.15749345332597,33.528592680909298,403.5,-87.48,68.97,144.744804991199,35.094000000000001,8.4570438412210204E-4]
[226,"Cycloalkenes","1-Methylcycloheptene","CC1=CCCCCC1",1,0,0,0,0,0,0,0,0,0,5,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,415.27,201.3,629.13077751334697,34.5208029262594,395.5,-93.639999999999901,56.87,140.0922491904,35.265999999999998,9.5067911034142497E-4]
[227,"Cycloalkenes","Cyclooctene","C1CCCC=CCC1",0,0,0,0,0,0,0,0,0,0,6,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,414.55999999999898,185.26,635.93644709841999,36.202449892189101,387.5,-88.33,54.4,133.57125667039901,34.776000000000003,1.1553940301570699E-3]
[228,"Cycloalkenes","α-Pinene","CC1=CCC2CC1C2(C)C",3,0,0,0,0,0,0,0,0,0,2,2,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,445.85999999999899,267.76,655.12593358310698,28.9050757312984,484.5,-69.08,149.85,179.64646539519899,37.345999999999997,"NA"]
[229,"Cycloalkenes","β-Pinene","CC1(C2CCC(=C)C1C2)C",2,0,0,0,1,0,0,0,0,0,3,2,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,440.88,268.159999999999,648.51293313185602,28.8430143949716,482.5,-31.149999999999899,182.599999999999,180.15469378239999,36.551000000000002,"NA"]
[230,"Cycloalkenes","Dipentene (Limonene)","CC1=CCC(CC1)C(=C)C",2,0,0,0,1,0,1,0,0,0,3,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,448.65,207.4,657.44866921706603,27.555610666776801,496.5,-33.459999999999901,157.38999999999999,182.33463175279999,38.646999999999998,"NA"]
[231,"Dienes/Cyclodienes/Trienes","Propadiene","C=C=C",0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,260.70999999999998,131.63999999999999,429.02305504831003,52.3581043015324,165.5,191.17,198.11999999999901,63.410743681599897,21.408999999999999,"NA"]
[232,"Dienes/Cyclodienes/Trienes","1,2-Butadiene","CC=C=C",1,0,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,291.07,139.59,468.11196134215697,46.403195509655497,220.5,162.32,198.92,82.416426986399898,24.263000000000002,"NA"]
[233,"Dienes/Cyclodienes/Trienes","1,3-Butadiene","C=CC=C",0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,284.48,131.32,452.73162296011299,43.396675120338898,221.5,124.97,158.47999999999999,76.329169350399994,23.158000000000001,1.3570983038067001E-4]
[234,"Dienes/Cyclodienes/Trienes","3-Methyl-1,2-butadiene","CC(=C=C)C",2,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,313.83,136.9,495.76432157488898,41.144119209325197,277.5,131.88999999999999,198.789999999999,105.429951396799,26.568999999999999,"NA"]
[235,"Dienes/Cyclodienes/Trienes","2-Methyl-1,3-butadiene","CC(=C)C=C",1,0,0,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,307.24,128.63,480.51537823593401,38.626727145820901,278.5,94.539999999999907,158.35,99.342693760800003,25.463999999999999,"NA"]
[236,"Dienes/Cyclodienes/Trienes","1,2-Pentadiene","CCC=C=C",1,1,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,313.95,150.86000000000001,491.983651756999,40.881469901426499,276.5,141.68,207.33999999999901,105.301406131199,26.489000000000001,"NA"]
[237,"Dienes/Cyclodienes/Trienes","1,3-Pentadiene","CC=CC=C",1,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,314.83999999999997,139.27000000000001,490.59779241277801,38.8679174880753,276.5,96.12,159.28,95.334852655199995,26.012,1.7661782372718499E-4]
[238,"Dienes/Cyclodienes/Trienes","1,4-Pentadiene","C=CCC=C",0,1,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,307.36,142.59,476.959567729632,38.387774875661897,277.5,104.33,166.9,99.214148495199893,25.384,1.9210883025490901E-4]
[239,"Dienes/Cyclodienes/Trienes","2,3-Pentadiene","CC=C=CC",2,0,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,321.42999999999898,147.54,505.8580257351,41.409307818574199,275.5,133.469999999999,199.719999999999,101.4221102912,27.117000000000001,"NA"]
[240,"DIenes/Cyclodienes/Trienes","1,3-Cyclopentadiene","C1C=CC=C1",0,0,0,0,0,0,0,0,0,0,1,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,332.27,162.77000000000001,532.93649210092099,50.0859223998769,229.5,49.85,95.4,71.206720604799997,27.873999999999999,3.0182037997081301E-4]
[241,"Dienes/Cyclodienes/Trienes","2,3-Dimethyl-1,3-butadiene","CC(=C)C(=C)C",2,0,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,330,125.94,507.61627458385601,34.602076124567397,335.5,64.11,158.22,122.3562181712,27.77,"NA"]
[242,"Dienes/Cyclodienes/Trienes","3-Methyl-1,2-Pentadiene","CCC(=C=C)C",2,1,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,336.71,148.16999999999999,518.91733479334698,36.509341827840103,333.5,111.24999999999901,207.20999999999901,128.31493054159901,28.795000000000002,"NA"]
[243,"Dienes/Cyclodienes/Trienes","1,2-Hexadiene","CCCC=C=C",1,2,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,336.83,162.13,515.22610698393305,36.289737262302197,332.5,121.039999999999,215.76,128.18638527599899,28.715,"NA"]
[244,"Dienes/Cyclodienes/Trienes","1,5-Hexadiene","C=CCCC=C",0,2,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,330.24,153.86000000000001,500.55129759557099,34.198556820902098,333.5,83.69,175.32,122.099127639999,27.61,2.6041517027442499E-4]
[245,"Dienes/Cyclodienes/Trienes","2,3-Hexadiene","CCC=C=CC",2,1,0,0,0,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,344.30999999999898,158.81,528.76628494883505,36.730945821854903,331.5,112.829999999999,208.14,124.307089435999,29.343,"NA"]
[246,"Dienes/Cyclodienes/Trienes","2,4-Hexadiene","CC=CC=CC",2,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,345.2,147.22,527.313559217435,35.012779664577501,331.5,67.27,160.08000000000001,114.340535959999,28.866,2.2011046087099599E-4]
[247,"Dienes/Cyclodienes/Trienes","1,3-Cyclohexadiene","C1CC=CC=C1",0,0,0,0,0,0,0,0,0,0,2,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,359.41999999999899,170.52,568.55485132216199,45.407981633379499,277.5,23.05,91.72,89.439143948799895,30.271999999999998,4.6231576057595598E-4]
[248,"Dienes/Cyclodienes/Trienes","1,4-Cyclohexadiene","C1C=CCC=C1",0,0,0,0,0,0,0,0,0,0,2,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,359.41999999999899,170.52,568.55485132216199,45.407981633379499,277.5,23.05,91.72,89.439143948799895,30.271999999999998,4.6231576057595598E-4]
[249,"Dienes/Cyclodienes/Trienes","2-Methyl-1,5-Hexadiene","CC(=C)CCC=C",1,2,0,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,353,151.16999999999999,527.01458079147699,30.8299325348586,390.5,53.259999999999899,175.19,145.11265205039999,29.916,"NA"]
[250,"Dienes/Cyclodienes/Trienes","2-Methyl-2,4-Hexadiene","CC=CC=C(C)C",3,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,367.96,144.53,553.43798228508103,31.526238815672698,388.5,36.839999999999897,159.94999999999999,137.35406037039999,31.172000000000001,"NA"]
[251,"Dienes/Cyclodienes/Trienes","1-Methyl-1,4-cyclohexadiene","CC1=CCC=CC1",1,0,0,0,0,0,0,0,0,0,2,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,387.28,194.31,596.62679705938501,39.307789821247802,333.5,-9.0600000000000094,90.51,114.192559812799,33.159999999999997,5.6482793198948901E-4]
[252,"Dienes/Cyclodienes/Trienes","2,5-Dimethyl-1,5-hexadiene","CC(=C)CCC(=C)C",2,2,0,0,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,375.76,148.47999999999999,552.965552965553,27.935582780953698,447.5,22.83,175.06,168.1261764608,32.222000000000001,"NA"]
[253,"Dienes/Cyclodienes/Trienes","2,5-Dimethyl-2,4-hexadiene","CC(=CC=C(C)C)C",4,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,390.72,141.84,579.05664511368195,28.535685586967599,445.5,6.4099999999999797,159.82,160.3675847808,33.478000000000002,"NA"]
[254,"Dienes/Cyclodienes/Trienes","2,6-Octadiene","CC=CCCC=CC",2,2,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,390.96,169.76,571.86802498292104,28.233242723446299,443.5,25.989999999999899,176.92,160.11049424959899,33.317999999999998,3.7311047998516301E-4]
[255,"Dienes/Cyclodienes/Trienes","1,3,5,7-Cyclo-octatetraene","C1=CC=CC=CC=C1",0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,412.039999999999,187.54,640.80807135743999,41.409307818574199,345.5,85.01,144.28,110.5694585696,35.652000000000001,7.4079530433168901E-4]
[256,"Dienes/Cyclodienes/Trienes","2,6-Dimethyl-1,5-Heptadiene","CC(=CCCC(=C)C)C",3,2,0,0,1,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,406.12,156.43,587.79325129343897,25.5592099545966,502.5,-6.0199999999999898,175.86,187.13185976560001,35.076000000000001,"NA"]
[257,"Dienes/Cyclodienes/Trienes","3,7-Dimethyl-1,6-Octadiene","CC(CCC=C(C)C)C=C",3,2,1,0,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,428.68,166.66,609.69781059348099,23.315235270541798,551.5,-22.15,190.39,209.67304904879899,36.834000000000003,"NA"]
[258,"Dienes/Cyclodienes/Trienes"," 3,7-Dimethyl-1,3,6-Octatriene","CC(=CCC=C(C)C=C)C",3,1,0,0,1,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,433.159999999999,162.62,622.56040715875997,24.458943706273502,538.5,90.559999999999903,264.5,195.6074379712,37.26,"NA"]
[259,"Dienes/Cyclodienes/Trienes","Dicyclopentadiene"," C1C=CC2C1C3CC2C=C3 ",0,0,0,0,0,0,0,0,0,0,2,4,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,446.54,250.04,664.76961045042697,33.645383045956898,429.5,57.73,255.68,150.31389651199899,38.04,5.7162083572618303E-4]
[260,"Dienes/Cyclodienes/Trienes","4-Ethynyl-4-vinyl-1,6-heptadiene","C=CCC(CC=C)(C=C)C#C",0,2,0,1,3,3,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,428.20999999999901,257.83999999999997,623.57492719983702,25.4818555173695,545.5,389.07,531.16999999999996,212.30638106647999,36.631999999999998,"NA"]
[261,"Aromatics","Benzene","C1=CC=CC=C1",0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,358.58,171.28,570.02750909710301,47.6939043374744,263.5,80.83,121.68,81.771877915199894,30.564,3.9600420209553501E-4]
[262,"Aromatics","Toluene","CC1=CC=CC=C1",1,0,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,386.44,195.07,598.06117000103802,41.144119209325197,319.5,48.72,120.47,106.525293779199,33.451999999999998,4.8567285940409702E-4]
[263,"Aromatics","1,2-Dimethylbenzene","CC1=C(C)C=CC=C1",2,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,414.29999999999899,218.86,625.41905945185499,35.856430850872997,375.5,16.6099999999999,119.259999999999,131.27870964319999,36.340000000000003,5.8184130145135502E-4]
[264,"Aromatics","1,3-Dimethylbenzene","CC1=CC(=CC=C1)C",2,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,414.29999999999899,218.86,625.41905945185499,35.856430850872997,375.5,16.6099999999999,119.259999999999,131.27870964319999,36.340000000000003,5.8184130145135502E-4]
[265,"Aromatics","1,4-Dimethylbenzene","CC1=CC=C(C)C=C1",2,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,414.29999999999899,218.86,625.41905945185499,35.856430850872997,375.5,16.6099999999999,119.259999999999,131.27870964319999,36.340000000000003,5.8184130145135502E-4]
[266,"Aromatics","Ethylbenzene","CCC1=CC=CC=C1",1,1,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,409.32,206.34,618.85726672190299,36.509341827840103,375.5,28.08,128.88999999999999,129.410272924,35.677999999999997,6.2905025832011197E-4]
[267,"Aromatics","Ethenylbenzene","C=CC1=CC=CC=C1",0,0,0,0,1,1,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,406,204.58,620.41825511950105,38.4353876151187,356.5,153.51,216.73,118.8801678248,35.008000000000003,5.6871649735890095E-4]
[268,"Aromatics","1,2,3-Trimethylbenzene","CC1=C(C(=CC=C1)C)C",3,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,442.159999999999,242.65,652.24867066127103,31.526238815672599,431.5,-15.5,118.049999999999,156.03212550719999,39.228000000000002,6.8488445344805696E-4]
[269,"Aromatics","1,2,4-Trimethylbenzene","CC1=CC(=C(C=C1)C)C",3,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,442.159999999999,242.65,652.24867066127103,31.526238815672599,431.5,-15.5,118.049999999999,156.03212550719999,39.228000000000002,6.8488445344805696E-4]
[270,"Aromatics","1,3,5-Trimethylbenzene","CC1=CC(=CC(=C1)C)C",3,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,442.159999999999,242.65,652.24867066127103,31.526238815672599,431.5,-15.5,118.049999999999,156.03212550719999,39.228000000000002,6.8488445344805696E-4]
[271,"Aromatics","n-Propylbenzene","CCCC1=CC=CC=C1",1,2,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,432.2,217.61,639.39057822921495,32.615775402552003,431.5,7.44,137.31,152.29525206879899,37.904000000000003,8.0053238579281096E-4]
[272,"Aromatics","iso-Propylbenzene","CC(C)C1=CC=CC=C1",2,0,1,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,431.76,202.61,644.01084753161001,32.915861462405601,425.5,2.1600000000000099,134.87,152.080007472799,37.515999999999998,7.9487887157856101E-4]
[273,"Aromatics","1-Methyl-2-ethylbenzene","CCC1=CC=CC=C1C",2,1,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,437.17999999999898,230.13,645.82724734195199,32.064066570132397,431.5,-4.03,127.68,154.16368878799901,38.566000000000003,7.4045404010727003E-4]
[274,"Aromatics","1-Methyl-3-ethylbenzene","CCC1=CC=CC(=C1)C",2,1,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,437.17999999999898,230.13,645.82724734195199,32.064066570132397,431.5,-4.03,127.68,154.16368878799901,38.566000000000003,7.4045404010727003E-4]
[275,"Aromatics","1-Methyl-4-ethylbenzene","CCC1=CC=C(C=C1)C",2,1,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,437.17999999999898,230.13,645.82724734195199,32.064066570132397,431.5,-4.03,127.68,154.16368878799901,38.566000000000003,7.4045404010727003E-4]
[276,"Aromatics","Indane (hydrindene)","C1CC2=CC=CC=C2C1",0,0,0,0,0,0,0,0,0,0,3,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,448.59,252.31,675.74301453539601,38.916426584744997,389.5,89.11,196.14,129.735694368,38.787999999999997,1.0260957565072801E-3]
[277,"Aromatics","cis-1-Propenylbenzene","CC=CC1=CC=CC=C1",1,0,0,0,0,2,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,436.36,212.53,654.40425038230001,34.642820396722598,411.5,124.66,217.52999999999901,137.88585112959899,37.862000000000002,6.6689355486035504E-4]
[278,"Aromatics","trans-1-Propenylbenzene","CC=CC1=CC=CC=C1",1,0,0,0,0,2,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,436.36,212.53,654.40425038230001,34.642820396722598,411.5,124.66,217.52999999999901,137.88585112959899,37.862000000000002,6.6689355486035504E-4]
[279,"Aromatics","Allylbenzene","C=CCC1=CC=CC=C1",0,1,0,0,1,1,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,428.88,215.85,640.81431350390903,34.238590246589702,412.5,132.87,225.14999999999901,141.76514696959899,37.234000000000002,7.2538624938928999E-4]
[280,"Aromatics","2-Phenylpropene","CC(=C)C1=CC=CC=C1",1,0,0,0,1,0,1,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,428.76,201.89,645.11252185131298,34.439815733209898,413.5,123.08,216.6,141.89369223519901,37.314,"NA"]
[281,"Aromatics","Indene (benzocyclopentadiene)","C1C=CC2=CC=CC=C21",0,0,0,0,0,0,0,0,0,0,1,0,0,6,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,447.75,253.07,677.36414382321902,40.725085716124099,375.5,146.88999999999999,226.1,122.068428334399,39.08,8.8622247753969896E-4]
[282,"Aromatics","n-Butylbenzene","CCCCC1=CC=CC=C1",1,3,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,455.08,228.88,659.74152623637406,29.313401002342399,487.5,-13.2,145.72999999999999,175.1802312136,40.130000000000003,1.0048864857044901E-3]
[283,"Aromatics","iso-Butylbenzene","CC(C)CC1=CC=CC=C1",2,1,1,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,454.64,213.88,664.16512993994002,29.568993480332601,481.5,-18.48,143.29,174.96498661759901,39.741999999999997,9.9778978339555395E-4]
[284,"Aromatics","sec-Butylbenzene","CCC(C)C1=CC=CC=C1",2,1,1,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,454.64,213.88,664.16512993994002,29.568993480332601,481.5,-18.48,143.29,174.96498661759901,39.741999999999997,9.9778978339555395E-4]
[285,"Aromatics","tert-Butylbenzene","CC(C)(C)C1=CC=CC=C1",3,0,0,1,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,451.849999999999,231.3,670.62843799112102,29.925927344636499,476.5,-21.95,148.57,174.853756278399,38.834000000000003,1.3205598739928701E-3]
[286,"Aromatics","1,3-Diethylbenzene","CCC1=CC(=CC=C1)CC",2,2,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,460.05999999999898,241.4,666.06801717605902,28.8430143949716,487.5,-24.669999999999899,136.1,177.04866793279999,40.792000000000002,9.2947177577606098E-4]
[287,"Aromatics","1,4-Diethylbenzene","CCC1=CC=C(C=C1)CC",2,2,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,460.05999999999898,241.4,666.06801717605902,28.8430143949716,487.5,-24.669999999999899,136.1,177.04866793279999,40.792000000000002,9.2947177577606098E-4]
[288,"Aromatics","1,2-Dimethyl-3-ethylbenzene","CCC1=CC=CC(=C1C)C",3,1,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,465.04,253.92,672.38087270740198,28.383859915433099,487.5,-36.14,126.47,178.91710465199901,41.454000000000001,8.5971678816899996E-4]
[289,"Aromatics","1,3-Dimethyl-4-ethylbenzene","CCC1=C(C)C=C(C)C=C1",3,1,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,465.04,253.92,672.38087270740198,28.383859915433099,487.5,-36.14,126.47,178.91710465199901,41.454000000000001,8.5971678816899996E-4]
[290,"Aromatics","1,3-Dimethyl-5-ethylbenzene","CCC1=CC(=CC(=C1)C)C",3,1,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,465.04,253.92,672.38087270740198,28.383859915433099,487.5,-36.14,126.47,178.91710465199901,41.454000000000001,8.5971678816899996E-4]
[291,"Aromatics","1,4-Dimethyl-2-ethylbenzene","CCC1=C(C=CC(=C1)C)C",3,1,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,465.04,253.92,672.38087270740198,28.383859915433099,487.5,-36.14,126.47,178.91710465199901,41.454000000000001,8.5971678816899996E-4]
[292,"Aromatics","1-Methyl-2-n-propylbenzene","CCCC1=CC=CC=C1C",2,2,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,460.05999999999898,241.4,666.06801717605902,28.8430143949716,487.5,-24.669999999999899,136.1,177.04866793279999,40.792000000000002,9.2947177577606098E-4]
[293,"Aromatics","1-Methyl-3-n-propylbenzene","CCCC1=CC=CC(=C1)C",2,2,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,460.05999999999898,241.4,666.06801717605902,28.8430143949716,487.5,-24.669999999999899,136.1,177.04866793279999,40.792000000000002,9.2947177577606098E-4]
[294,"Aromatics","1-Methyl-4-n-propylbenzene","CCCC1=CC=C(C=C1)C",2,2,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,460.05999999999898,241.4,666.06801717605902,28.8430143949716,487.5,-24.669999999999899,136.1,177.04866793279999,40.792000000000002,9.2947177577606098E-4]
[295,"Aromatics","1-Methyl-2-isopropylbenzene","CC1=CC=CC=C1C(C)C",3,0,1,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,459.61999999999898,226.4,670.51560304046598,29.092466331288701,481.5,-29.95,133.66,176.833423336799,40.403999999999897,9.2290766670395598E-4]
[296,"Aromatics","1-Methyl-3-isopropylbenzene","CC1=CC(=CC=C1)C(C)C",3,0,1,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,459.61999999999898,226.4,670.51560304046598,29.092466331288701,481.5,-29.95,133.66,176.833423336799,40.403999999999897,9.2290766670395598E-4]
[297,"Aromatics","1-Methyl-4-isopropylbenzene","CC1=CC=C(C=C1)C(C)C",3,0,1,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,459.61999999999898,226.4,670.51560304046598,29.092466331288701,481.5,-29.95,133.66,176.833423336799,40.403999999999897,9.2290766670395598E-4]
[298,"Aromatics","1,2,3,4-Tetramethylbenzene","CC1=C(C(=C(C=C1)C)C)C",4,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,470.02,266.44,678.68023969388503,27.935582780953698,487.5,-47.61,116.83999999999899,180.785541371199,42.116,7.9519677210477895E-4]
[299,"Aromatics","1,2,3,5-Tetramethylbenzene","CC1=CC(=C(C(=C1)C)C)C",4,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,470.02,266.44,678.68023969388503,27.935582780953698,487.5,-47.61,116.83999999999899,180.785541371199,42.116,7.9519677210477895E-4]
[300,"Aromatics","1,2,4,5-Tetramethylbenzene","CC1=CC(=C(C=C1C)C)C",4,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,470.02,266.44,678.68023969388503,27.935582780953698,487.5,-47.61,116.83999999999899,180.785541371199,42.116,7.9519677210477895E-4]
[301,"Aromatics","1-Ethenyl-2-Ethylbenzene","CCC1=CC=CC=C1C=C",1,1,0,0,1,1,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,456.73999999999899,239.64,667.37480811914895,30.189590629150999,468.5,100.76,223.94,166.51856283359999,40.122,8.4372354723096605E-4]
[302,"Aromatics","1-Ethenyl-3-Ethylbenzene","CCC1=CC=CC(=C1)C=C",1,1,0,0,1,1,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,456.73999999999899,239.64,667.37480811914895,30.189590629150999,468.5,100.76,223.94,166.51856283359999,40.122,8.4372354723096605E-4]
[303,"Aromatics","1-Ethenyl-4-Ethylbenzene","CCC1=CC=C(C=C1)C=C",1,1,0,0,1,1,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,456.73999999999899,239.64,667.37480811914895,30.189590629150999,468.5,100.76,223.94,166.51856283359999,40.122,8.4372354723096605E-4]
[304,"Aromatics","1-Methyl-4-(Trans-1-n-Propenyl)Benzene","CC=CC1=CC=C(C=C1)C",2,0,0,0,0,2,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,464.219999999999,236.32,680.63073482197206,30.5240987759836,467.5,92.55,216.32,162.63926699359999,40.75,7.7568853311731198E-4]
[305,"Aromatics","1-Methyl-2-allylbenzene","CC1=CC=CC=C1CC=C",1,1,0,0,1,1,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,456.73999999999899,239.64,667.37480811914895,30.189590629150999,468.5,100.76,223.94,166.51856283359999,40.122,8.4372354723096605E-4]
[306,"Aromatics","1-Methyl-4-allylbenzene","CC1=CC=C(C=C1)CC=C",1,1,0,0,1,1,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,456.73999999999899,239.64,667.37480811914895,30.189590629150999,468.5,100.76,223.94,166.51856283359999,40.122,8.4372354723096605E-4]
[307,"Aromatics","1-Phenyl-2-methylpropene","CC(=CC1=CC=CC=C1)C",2,0,0,0,0,1,1,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,459.12,209.84,678.53833867974902,31.210012171904701,468.5,94.229999999999905,217.39999999999901,160.899375539999,40.167999999999999,"NA"]
[308,"Aromatics","2-Phenyl-1-Butene","CCC(=C)C1=CC=CC=C1",1,1,0,0,1,0,1,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,451.64,213.16,665.13817235246302,30.8641975308642,469.5,102.44,225.01999999999899,164.778671379999,39.54,"NA"]
[309,"Aromatics","1,2,3,4-Tetrahydronaphthalene","C1CCC2=CC=CC=C2C1",0,0,0,0,0,0,0,0,0,0,4,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,475.73999999999899,260.06,708.400732707987,35.685278680615298,437.5,62.31,192.45999999999901,147.96811771200001,41.186,1.4504905739113299E-3]
[310,"Aromatics","Naphthalene ","C1=CC=C2C=CC=CC2=C1",0,0,0,0,0,0,0,0,0,0,0,0,0,8,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,474.06,261.58,711.77042405457905,38.965026550768997,409.5,177.87,252.38,132.63358564479901,41.769999999999897,1.08572141637473E-3]
[311,"Aromatics","1-Phenylpentane","CCCCCC1=CC=CC=C1",1,4,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,477.96,240.15,679.98292787025105,26.488319048624302,543.5,-33.839999999999897,154.15,198.06521035839901,42.356000000000002,1.24763016877921E-3]
[312,"Aromatics","2-Phenylpentane","CCCC(C)C1=CC=CC=C1",2,2,1,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,477.52,225.15,684.20526782748902,26.7077966735439,537.5,-39.119999999999997,151.71,197.84996576239899,41.968000000000004,1.2388191637299399E-3]
[313,"Aromatics","tert-Amylbenzene","CCC(C)(C)C1=CC=CC=C1",3,1,0,1,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,474.729999999999,242.57,690.30574758747002,27.014060278093499,532.5,-42.589999999999897,156.99,197.73873542319899,41.06,1.63955865852622E-3]
[314,"Aromatics","2-Methylnaphthalene","CC1=CC2=CC=CC=C2C=C1",1,0,0,0,0,0,0,0,0,0,0,0,0,7,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,501.92,285.37,736.69988978856895,34.0788769237951,465.5,145.76,251.17,157.38700150880001,44.658000000000001,1.25239439037495E-3]
[315,"Aromatics"," 1,3-Di-tert-butylbenzene ","CC(C)(C)C1=CC(=CC=C1)C(C)(C)C",6,0,0,2,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,545.11999999999898,291.32,765.17452020503094,20.511709724847702,689.5,-124.729999999999,175.46,267.93563464160002,47.103999999999999,3.6341689432083501E-3]
[316,"Aromatics","n-Decylbenzene","CCCCCCCCCCC1=CC=CC=C1",1,9,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,592.35999999999899,296.5,781.72792144185996,17.033079432573601,823.5,-137.039999999999,196.25,312.49010608240002,53.485999999999997,3.2985182330484801E-3]
[317,"Alcohols","Methanol","CO",1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,314.659999999999,161.85,475.79606400253903,66.966498000380298,110.5,-216.2,-179.28,41.711183716000001,34.499000000000002,6.2185843016987095E-4]
[318,"Alcohols","Ethanol","CCO",1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,337.539999999999,173.12,499.407373566258,57.5664143722612,166.5,-236.83999999999901,-170.85999999999899,64.596162860800007,36.725000000000001,1.0050357051310001E-3]
[319,"Alcohols","1-Propanol","CCCO",1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,360.41999999999899,184.39,522.56442525452496,50.015104561577601,222.5,-257.479999999999,-162.44,87.481142005600006,38.951000000000001,1.47373387850028E-3]
[320,"Alcohols","2-Propanol","CC(C)O",2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,359.979999999999,169.39,525.93607175312002,50.585885728507499,216.5,-262.76,-164.88,87.265897409600001,38.563000000000002,1.4633260854140899E-3]
[321,"Alcohols","2-Methyl-1-propanol","CC(C)CO",2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,382.85999999999899,180.66,548.62773995750103,44.326162542264903,272.5,-283.39999999999998,-156.45999999999901,110.15087655439901,40.789000000000001,2.0288471628570801E-3]
[322,"Alcohols","2-Methyl-2-propanol","CC(C)(C)O",3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,380.07,198.08,552.71823372036704,44.982616467865903,267.5,-286.86999999999898,-151.18,110.03964621519999,39.881,2.6851489144494901E-3]
[323,"Alcohols","1-Butanol","CCCCO",1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,383.29999999999899,195.66,545.36465723148297,43.857725538353499,278.5,-278.11999999999898,-154.01999999999899,110.36612115040001,41.177,2.04327718066719E-3]
[324,"Alcohols","2-Butanol","CCC(C)O",2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,382.85999999999899,180.66,548.62773995750103,44.326162542264903,272.5,-283.39999999999998,-156.45999999999901,110.15087655439901,40.789000000000001,2.0288471628570801E-3]
[325,"Alcohols","2,2-Dimethyl-1-propanol","CC(C)(C)CO",3,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,402.95,209.35,574.931584639574,39.705086499516099,323.5,-307.50999999999902,-142.76,132.92462535999999,42.106999999999999,3.5895375417397202E-3]
[326,"Alcohols","2-Methyl-1-butanol","CCC(C)CO",2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,405.73999999999899,191.93,571.03831962115601,39.160339661122002,328.5,-304.04000000000002,-148.04,133.0358556992,43.015000000000001,2.71218591205051E-3]
[327,"Alcohols","3-Methyl-1-butanol","CC(C)CCO",2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,405.73999999999899,191.93,571.03831962115601,39.160339661122002,328.5,-304.04000000000002,-148.04,133.0358556992,43.015000000000001,2.71218591205051E-3]
[328,"Alcohols","2-Methyl-2-butanol","CCC(C)(C)O",3,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,402.95,209.35,574.931584639574,39.705086499516099,323.5,-307.50999999999902,-142.76,132.92462535999999,42.106999999999999,3.5895375417397202E-3]
[329,"Alcohols","3-Methyl-2-butanol","CC(C)C(C)O",3,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,405.29999999999899,176.93,574.30923904153303,39.555397333966198,322.5,-309.32,-150.47999999999999,132.82061110320001,42.627000000000002,2.6930319316774598E-3]
[330,"Alcohols","1-Pentanol","CCCCCO",1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,406.17999999999898,206.93,567.89602589666197,38.771170997923399,334.5,-298.75999999999902,-145.6,133.25110029519999,43.402999999999999,2.73147612362075E-3]
[331,"Alcohols","2-Pentanol","CCCC(C)O",2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,405.73999999999899,191.93,571.03831962115601,39.160339661122002,328.5,-304.04000000000002,-148.04,133.0358556992,43.015000000000001,2.71218591205051E-3]
[332,"Alcohols","3-Pentanol","CCC(O)CC",2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,405.73999999999899,191.93,571.03831962115601,39.160339661122002,328.5,-304.04000000000002,-148.04,133.0358556992,43.015000000000001,2.71218591205051E-3]
[333,"Alcohols","3-Methyl-2-buten-1-ol","CC(=CCO)C",2,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,410.219999999999,187.89,583.16327366156997,41.677068568363502,315.5,-191.32999999999899,-73.929999999999893,118.97024462159899,43.441000000000003,"NA"]
[334,"Alcohols","2-Methyl-3-buten-2-ol ","CC(C)(C=C)O",2,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,399.63,207.59,575.17622157049402,41.893151517055699,304.5,-182.07999999999899,-54.919999999999902,122.394520260799,41.436999999999998,3.2324164094886601E-3]
[335,"Alcohols","2,3-Dimethyl-1-butanol","CC(C)C(C)CO",3,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,428.17999999999898,188.2,596.38512171637001,35.1791109253653,378.5,-329.96,-142.06,155.70559024799999,44.853000000000002,3.5089172709790598E-3]
[336,"Alcohols","2,3-Dimethyl-2-butanol","CC(C)C(C)(C)O",4,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,425.39,205.62,600.29828780856099,35.642682111828897,373.5,-333.43,-136.78,155.59435990879899,43.945,4.6439995942297602E-3]
[337,"Alcohols","3,3-Dimethyl-2-butanol","CC(O)C(C)(C)C",4,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,425.39,205.62,600.29828780856099,35.642682111828897,373.5,-333.43,-136.78,155.59435990879899,43.945,4.6439995942297602E-3]
[338,"Alcohols","2,2-Dimethyl-1-butanol","CCC(C)(C)CO",3,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,425.83,220.62,596.91915254834305,35.3046384293107,379.5,-328.14999999999901,-134.33999999999901,155.80960450480001,44.332999999999998,4.6770296805180196E-3]
[339,"Alcohols","3,3-Dimethyl-1-butanol","CC(C)(C)CCO",3,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,425.83,220.62,596.91915254834305,35.3046384293107,379.5,-328.14999999999901,-134.33999999999901,155.80960450480001,44.332999999999998,4.6770296805180196E-3]
[340,"Alcohols","2-Methyl-1-pentanol","CCCC(C)CO",2,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,428.62,203.2,593.24909054147599,34.847625273727999,384.5,-324.68,-139.62,155.92083484400001,45.241,3.5338741724359E-3]
[341,"Alcohols","2-Methyl-2-pentanol","CCCC(C)(C)O",3,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,425.83,220.62,596.91915254834305,35.3046384293107,379.5,-328.14999999999901,-134.33999999999901,155.80960450480001,44.332999999999998,4.6770296805180196E-3]
[342,"Alcohols","3-Methyl-2-pentanol","CCC(C)C(C)O",3,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,428.17999999999898,188.2,596.38512171637001,35.1791109253653,378.5,-329.96,-142.06,155.70559024799999,44.853000000000002,3.5089172709790598E-3]
[343,"Alcohols","4-Methyl-2-pentanol","CC(C)CC(C)O",3,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,428.17999999999898,188.2,596.38512171637001,35.1791109253653,378.5,-329.96,-142.06,155.70559024799999,44.853000000000002,3.5089172709790598E-3]
[344,"Alcohols","2-Methyl-3-pentanol","CCC(O)C(C)C",3,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,428.17999999999898,188.2,596.38512171637001,35.1791109253653,378.5,-329.96,-142.06,155.70559024799999,44.853000000000002,3.5089172709790598E-3]
[345,"Alcohols","3-Methyl-3-pentanol","CCC(C)(O)CC",3,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,425.83,220.62,596.91915254834305,35.3046384293107,379.5,-328.14999999999901,-134.33999999999901,155.80960450480001,44.332999999999998,4.6770296805180196E-3]
[346,"Alcohols","2-Hexanol","CCCCC(C)O",2,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,428.62,203.2,593.24909054147599,34.847625273727999,384.5,-324.68,-139.62,155.92083484400001,45.241,3.5338741724359E-3]
[347,"Alcohols","3-Hexanol","CCCC(O)CC",2,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,428.62,203.2,593.24909054147599,34.847625273727999,384.5,-324.68,-139.62,155.92083484400001,45.241,3.5338741724359E-3]
[348,"Alcohols","2,2-Dimethylpentanol","CCCC(C)(C)CO",3,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,448.71,231.89,618.75760984571298,31.5971639649511,435.5,-348.79,-125.92,178.69458364959999,46.558999999999997,5.9791417814743604E-3]
[349,"Alcohols","3,3-Dimethylpentanol","CCC(C)(C)CCO",3,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,448.71,231.89,618.75760984571298,31.5971639649511,435.5,-348.79,-125.92,178.69458364959999,46.558999999999997,5.9791417814743604E-3]
[350,"Alcohols","4,4-Dimethylpentanol","CC(C)(C)CCCO",3,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,448.71,231.89,618.75760984571298,31.5971639649511,435.5,-348.79,-125.92,178.69458364959999,46.558999999999997,5.9791417814743604E-3]
[351,"Alcohols","2,3,3-Trimethylbutanol","CC(CO)C(C)(C)C",4,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,448.27,216.89,621.98711333501001,31.883271516983701,429.5,-354.07,-128.36000000000001,178.47933905359901,46.170999999999999,5.9369159282165697E-3]
[352,"Alcohols","2-Methyl-2-hexanol","CCCCC(C)(C)O",3,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,448.71,231.89,618.75760984571298,31.5971639649511,435.5,-348.79,-125.92,178.69458364959999,46.558999999999997,5.9791417814743604E-3]
[353,"Alcohols","3-Methyl-3-hexanol","CCCC(C)(O)CC",3,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,448.71,231.89,618.75760984571298,31.5971639649511,435.5,-348.79,-125.92,178.69458364959999,46.558999999999997,5.9791417814743604E-3]
[354,"Alcohols","3,7-Dimethyl-1,6-Octadien-3-ol","CC(=CCCC(C)(C=C)O)C",3,2,0,1,1,2,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,518.06999999999903,244.9,697.84413214137305,25.819617952277,565.5,-177.849999999999,58.85,222.53856031119901,52.604999999999997,"NA"]
[355,"Alcohols","2-Furanmethanol","C1=COC(=C1)CO",0,1,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,456.37999999999897,262.68,651.35579498925199,55.2783958209532,269.5,-245.849999999999,-137.16999999999999,103.483041275199,49.725000000000001,5.8100650403630997E-3]
[356,"Alcohols","Tetrahydro-2-furanmethanol","C1CC(OC1)CO",0,1,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,448.409999999999,244.39999999999901,637.94280836534301,48.561958989425598,296.5,-370.27999999999901,-195.17,119.1705649288,48.17,6.2613359981408901E-3]
[357,"Alcohols","2-Ethoxy-1-propanol","CCOC(C)CO",2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,428.159999999999,214.16,593.67587934253197,38.340250553537302,346.5,-436.26,-253.039999999999,148.10929485759999,45.424999999999997,3.2812864741504498E-3]
[358,"Alcohols","2,3-Dihydroxy-2-methylbutane","CC(O)C(C)(C)O",3,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,494.69,255.17,664.46022549605902,45.224946623256699,336.5,-465.02,-282.02,145.686122365599,58.397999999999897,3.9297269037268601E-2]
[359,"Cyclic alcohols","Cyclopentanol","OC1CCCC1",0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,421.46,217.82999999999899,610.87550594604897,49.176877425649401,275.5,-238.27999999999901,-109.049999999999,101.7394225792,43.66,3.5138531306633E-3]
[360,"Ketones","2-Propanone","CC(C)=O",2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,322.11,173.5,500.55900495253599,48.024996049944001,209.5,-217.82999999999899,-154.54,74.940804332319999,29.018000000000001,2.99806509310226E-4]
[361,"Ketones","2-Butanone","CCC(C)=O",2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,344.99,184.77,523.60106094666799,42.220440519632199,265.5,-238.469999999999,-146.12,97.825783477119998,31.244,4.1840096050539802E-4]
[362,"Ketones","3-Buten-2-one","CC(=O)C=C",1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,341.66999999999899,183.01,524.18825727172498,44.622756981341801,246.5,-113.039999999999,-58.279999999999902,87.295678377919998,30.574000000000002,3.74812447595837E-4]
[363,"Ketones","3-Methyl 2-butanone","CC(C)C(C)=O",3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,367.42999999999898,181.04,550.07405257592904,37.776776273464499,315.5,-264.39,-140.13999999999999,120.495518025919,33.082000000000001,5.5784392036278005E-4]
[364,"Ketones","2-Pentanone","CCCC(C)=O",2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,367.87,196.04,546.17070302756701,37.407999700735999,321.5,-259.10999999999899,-137.69999999999999,120.71076262192,33.47,5.6181154190345804E-4]
[365,"Ketones","3-Pentanone","CCC(=O)CC",2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,367.87,196.04,546.17070302756701,37.407999700735999,321.5,-259.10999999999899,-137.69999999999999,120.71076262192,33.47,5.6181154190345901E-4]
[366,"Ketones","Cyclopropyl methyl ketone","CC(=O)C1CC1",1,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,374.61,213.98,569.105929434784,44.149623072593002,278.5,-186.31,-76.949999999999903,98.504196507520007,33.382999999999903,5.7162095143576503E-4]
[367,"Ketones","2-Methyl 3-pentanone","CCC(=O)C(C)C",3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,390.30999999999898,192.31,572.14212144570001,33.684448799469401,371.5,-285.02999999999997,-131.72,143.38049717071999,35.308,7.2918467994595101E-4]
[368,"Ketones","4-Methyl 2-pentanone","CC(C)CC(C)=O",3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,390.30999999999898,192.31,572.14212144570001,33.684448799469401,371.5,-285.02999999999997,-131.72,143.38049717071999,35.308,7.2918467994595101E-4]
[369,"Ketones","3-Methyl 2-pentanone","CCC(C)C(C)=O",3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,390.30999999999898,192.31,572.14212144570001,33.684448799469401,371.5,-285.02999999999997,-131.72,143.38049717071999,35.308,7.2918467994595101E-4]
[370,"Ketones","3,3-Dimethyl-2-butanone","CC(=O)C(C)(C)C",4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,387.52,209.73,577.23334316788805,34.118700323172298,366.5,-288.49999999999898,-126.44,143.26926683151899,34.4,9.6506503182467102E-4]
[371,"Ketones","2-Hexanone","CCCCC(C)=O",2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,390.75,207.31,568.36852226613303,33.373815771864599,377.5,-279.74999999999898,-129.28,143.59574176672001,35.695999999999998,7.3437094932646805E-4]
[372,"Ketones","3-Hexanone","CCCC(=O)CC",2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,390.75,207.31,568.36852226613303,33.373815771864599,377.5,-279.74999999999898,-129.28,143.59574176672001,35.695999999999998,7.3437094932646805E-4]
[373,"Ketones","3,3-Dimethyl-2-pentanone","CCC(C)(C)C(C)=O",4,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,410.4,221,598.77443828421303,30.591667319288899,422.5,-309.13999999999902,-118.02,166.15424597632,36.625999999999998,1.23674222751935E-3]
[374,"Ketones","4,4-Dimethyl-2-pentanone","CC(=O)CC(C)(C)C",4,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,410.4,221,598.77443828421303,30.591667319288899,422.5,-309.13999999999902,-118.02,166.15424597632,36.625999999999998,1.23674222751935E-3]
[375,"Ketones","3,4-Dimethyl-2-pentanone","CC(C)C(C)C(C)=O",4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,412.75,188.58,597.69625057720498,30.490398421085199,421.5,-310.95,-125.74,166.05023171951899,37.146000000000001,9.2785944463177796E-4]
[376,"Ketones","2,4-Dimethyl-3-pentanone","CC(C)C(=O)C(C)C",4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,412.75,188.58,597.69625057720498,30.490398421085199,421.5,-310.95,-125.74,166.05023171951899,37.146000000000001,9.2785944463177796E-4]
[377,"Ketones","3-Ethyl-2-pentanone","CCC(CC)C(C)=O",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,413.19,203.58,593.91787219316802,30.222793365855001,427.5,-305.67,-123.3,166.26547631552,37.533999999999999,9.34458772839655E-4]
[378,"Ketones","3-Methyl-2-hexanone","CCCC(C)C(C)=O",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,413.19,203.58,593.91787219316802,30.222793365855001,427.5,-305.67,-123.3,166.26547631552,37.533999999999999,9.34458772839655E-4]
[379,"Ketones","4-Methyl-2-hexanone","CCC(C)CC(C)=O",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,413.19,203.58,593.91787219316802,30.222793365855001,427.5,-305.67,-123.3,166.26547631552,37.533999999999999,9.34458772839655E-4]
[380,"Ketones","5-Methyl-2-hexanone","CC(C)CCC(C)=O",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,413.19,203.58,593.91787219316802,30.222793365855001,427.5,-305.67,-123.3,166.26547631552,37.533999999999999,9.34458772839655E-4]
[381,"Ketones","2-Methyl-3-hexanone","CCCC(=O)C(C)C",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,413.19,203.58,593.91787219316802,30.222793365855001,427.5,-305.67,-123.3,166.26547631552,37.533999999999999,9.34458772839655E-4]
[382,"Ketones","4-Methyl-3-hexanone","CCC(C)C(=O)CC",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,413.19,203.58,593.91787219316802,30.222793365855001,427.5,-305.67,-123.3,166.26547631552,37.533999999999999,9.34458772839655E-4]
[383,"Ketones","5-Methyl-3-hexanone","CCC(=O)CC(C)C",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,413.19,203.58,593.91787219316802,30.222793365855001,427.5,-305.67,-123.3,166.26547631552,37.533999999999999,9.34458772839655E-4]
[384,"Ketones","3-Heptanone","CCCCC(=O)CC",2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,413.63,218.57999999999899,590.28461985116701,29.958695945899301,433.5,-300.39,-120.86,166.480720911519,37.921999999999997,9.4110503825665904E-4]
[385,"Ketones","3,3,4-Trimethyl-2-pentanone","CC(C)C(C)(C)C(C)=O",5,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,432.84,217.27,623.98057512314404,27.817835460841302,472.5,-335.06,-112.04,188.823980525119,38.463999999999999,1.5499596866430101E-3]
[386,"Ketones","4-Heptanone","CCCC(=O)CCC",2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,413.63,218.57999999999899,590.28461985116701,29.958695945899301,433.5,-300.39,-120.86,166.480720911519,37.921999999999997,9.4110503825665904E-4]
[387,"Ketones","3,4,4-Trimethyl-2-pentanone","CC(C(C)=O)C(C)(C)C",5,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,432.84,217.27,623.98057512314404,27.817835460841302,472.5,-335.06,-112.04,188.823980525119,38.463999999999999,1.5499596866430101E-3]
[388,"Ketones","2,2,4-Trimethyl-3-pentanone","CC(C)C(=O)C(C)(C)C",5,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,432.84,217.27,623.98057512314404,27.817835460841302,472.5,-335.06,-112.04,188.823980525119,38.463999999999999,1.5499596866430101E-3]
[389,"Ketones","2,4-Dimethyl-3-hexanone","CCC(C)C(=O)C(C)C",4,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,435.63,199.85,619.10806854441398,27.497842106840601,477.5,-331.59,-117.32,188.935210864319,39.372,1.1711198942697201E-3]
[390,"Ketones","2,5-Dimethyl-3-hexanone","CC(C)CC(=O)C(C)C",4,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,435.63,199.85,619.10806854441398,27.497842106840601,477.5,-331.59,-117.32,188.935210864319,39.372,1.1711198942697201E-3]
[391,"Ketones","4,5-Dimethyl-3-hexanone","CCC(=O)C(C)C(C)C",4,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,435.63,199.85,619.10806854441398,27.497842106840601,477.5,-331.59,-117.32,188.935210864319,39.372,1.1711198942697201E-3]
[392,"Ketones","2,6-Dimethyl-4-heptanone","CC(C)CC(=O)CC(C)C",4,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,458.50999999999902,211.12,640.37709497206697,24.925168413131601,533.5,-352.23,-108.9,211.82019000911899,41.597999999999999,1.4604650465687499E-3]
[393,"Ketones","2,3-Butanedione","CC(=O)C(=O)C",2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,398.86,234.7,592.04801410536595,45.901543026270303,271.5,-351.05,-275.04000000000002,98.262187405440002,37.989999999999903,9.81246087395853E-4]
[394,"Ketones","dihydro-5-methyl-2(3H)-furanone (gamma-valerolactone)","CC1CCC(=O)O1",1,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,378.96,206.38,568.85130224557497,40.933798177545398,298.5,-391.01,-258.39999999999998,114.036179875999,34.043999999999997,5.9480839101861403E-4]
[395,"Ketones","3-(Propan-2-yloxy)butan-2-one","CC(C)OC(C)C(C)=O",4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,435.16999999999899,210.81,619.70254505684795,29.925927344636499,439.5,-443.17,-230.74,181.12367087792001,39.555999999999997,1.08323142486301E-3]
[396,"Cyclic ketones","Cyclopentanone","O=C1CCCC1",0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,401.77,229.47,622.58316491237304,47.562425683709797,264.5,-203.409999999999,-87.11,91.495642775999897,31.536999999999999,"NA"]
[397,"Cyclic ketones","2-Methylcyclopentanone","CC1CCCC1=O",1,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,419.979999999999,236.5,637.723367362202,40.108437170734803,319.5,-244.39,-86.4,116.602050226399,33.454000000000001,"NA"]
[398,"Cyclic ketones","3-Methylcyclopentanone","CC1CCC(=O)C1",1,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,419.979999999999,236.5,637.723367362202,40.108437170734803,319.5,-244.39,-86.4,116.602050226399,33.454000000000001,"NA"]
[399,"Cyclic ketones","Cyclohexanone","C1CCC(=O)CC1",0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,428.91999999999899,237.22,656.333288773915,43.225653906885903,312.5,-230.20999999999901,-90.789999999999907,109.72806611999999,33.935000000000002,"NA"]
[400,"Cyclic ketones","2,2-Dimethylcyclopentanone","CC1(C)CCCC1=O",2,0,0,0,0,0,0,0,0,0,3,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,443.099999999999,271.67,667.94561695623702,37.637848620572797,373.5,-249.79,-83.47,137.077329387199,34.528999999999897,"NA"]
[401,"Cyclic ketones","3,3-Dimethylcyclopentanone","CC1(C)CCC(=O)C1",2,0,0,0,0,0,0,0,0,0,3,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,443.099999999999,271.67,667.94561695623702,37.637848620572797,373.5,-249.79,-83.47,137.077329387199,34.528999999999897,"NA"]
[402,"Cyclic ketones","2,5-Dimethylcyclopentanone","CC1CCC(C)C1=O",2,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,438.18999999999897,243.53,652.78340563474205,34.278694009181201,374.5,-285.36999999999898,-85.69,141.70845767679899,35.371000000000002,"NA"]
[403,"Cyclic ketones","2-Methylcyclohexanone","CC1CCCCC1=O",1,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,447.13,244.25,670.945856591591,36.730945821854903,367.5,-271.19,-90.079999999999899,134.83447357039901,35.851999999999997,"NA"]
[404,"Cyclic ketones","3-Methylcyclohexanone","CC1CCCC(=O)C1",1,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,447.13,244.25,670.945856591591,36.730945821854903,367.5,-271.19,-90.079999999999899,134.83447357039901,35.851999999999997,"NA"]
[405,"Cyclic ketones","4-Methylcyclohexanone","CC1CCC(=O)CC1",1,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,447.13,244.25,670.945856591591,36.730945821854903,367.5,-271.19,-90.079999999999899,134.83447357039901,35.851999999999997,"NA"]
[406,"Cyclic ketones","2,2-Dimethylcyclohexanone","CC1(CCCCC1=O)C",2,0,0,0,0,0,0,0,0,0,4,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,470.24999999999898,279.42,700.70338252059901,34.561403690673998,421.5,-276.58999999999997,-87.15,155.30975273120001,36.927,"NA"]
[407,"Cyclic ketones","3,3-Dimethylcyclohexanone","CC1(CCCC(=O)C1)C",2,0,0,0,0,0,0,0,0,0,4,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,470.24999999999898,279.42,700.70338252059901,34.561403690673998,421.5,-276.58999999999997,-87.15,155.30975273120001,36.927,"NA"]
[408,"Cyclic ketones","4,4-Dimethylcyclohexanone","CC1(CCC(=O)CC1)C",2,0,0,0,0,0,0,0,0,0,4,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,470.24999999999898,279.42,700.70338252059901,34.561403690673998,421.5,-276.58999999999997,-87.15,155.30975273120001,36.927,"NA"]
[409,"Cyclic ketones","2,3-Dimethylcyclohexanone","CC1CCCC(=O)C1C",2,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,465.34,251.28,685.53935361832896,31.5971639649511,422.5,-312.17,-89.37,159.94088102079999,37.768999999999998,"NA"]
[410,"Cyclic ketones","2,4-Dimethylcyclohexanone","CC1CCC(=O)C(C1)C",2,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,465.34,251.28,685.53935361832896,31.5971639649511,422.5,-312.17,-89.37,159.94088102079999,37.768999999999998,"NA"]
[411,"Cyclic ketones","2,5-Dimethylcyclohexanone","CC1CCC(C(=O)C1)C",2,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,465.34,251.28,685.53935361832896,31.5971639649511,422.5,-312.17,-89.37,159.94088102079999,37.768999999999998,"NA"]
[412,"Cyclic ketones","2,6-Dimethylcyclohexanone","CC1CCCC(C1=O)C",2,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,465.34,251.28,685.53935361832896,31.5971639649511,422.5,-312.17,-89.37,159.94088102079999,37.768999999999998,"NA"]
[413,"Cyclic ketones","3,4-Dimethylcyclohexanone","CC1CCC(=O)CC1C",2,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,465.34,251.28,685.53935361832896,31.5971639649511,422.5,-312.17,-89.37,159.94088102079999,37.768999999999998,"NA"]
[414,"Cyclic ketones","3,5-Dimethylcyclohexanone","CC1CC(CC(=O)C1)C",2,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,465.34,251.28,685.53935361832896,31.5971639649511,422.5,-312.17,-89.37,159.94088102079999,37.768999999999998,"NA"]
[415,"Aldehydes","n-Propionaldehyde","CCC=O",1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,316.89999999999998,165.57,489.50273056485997,48.765644018601101,220.5,-190.82999999999899,-125.13999999999901,78.865494860799998,28.992000000000001,2.9306831943921798E-4]
[416,"Aldehydes","Acrolein","C=CC=O",0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,313.58,163.81,489.91509664199401,51.757155426737697,201.5,-65.399999999999906,-37.299999999999898,68.335389761599998,28.321999999999999,2.6071309782435401E-4]
[417,"Aldehydes","n-Butyraldehyde","CCCC=O",1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,339.78,176.84,512.80351665674198,42.830514514404697,276.5,-211.469999999999,-116.72,101.750474005599,31.218,4.0899734508495798E-4]
[418,"Aldehydes","Methacrolein","CC(=C)C=O",1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,336.34,161.12,516.84978870533996,45.592130068876003,258.5,-95.83,-37.4299999999999,91.348914171999994,30.628,"NA"]
[419,"Aldehydes","trans-Crotonaldehyde","CC=CC=O",1,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,343.94,171.76,526.68801717841495,45.901543026270303,256.5,-94.25,-36.499999999999901,87.3410730663999,31.175999999999998,3.3684416061445201E-4]
[420,"Ester","Methyl formate","COC=O",1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,302.88,171,473.136033357965,51.534464446115301,164.5,-346.08,-292.02999999999997,"NA",27.306000000000001,"NA"]
[421,"Ester","Methyl acetate","COC(C)=O",2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,326.45999999999998,165.9,500.85315792702698,44.385244391813401,229.5,-422.53,-335.99,90.472787700799998,29.678999999999998,3.3431789231324E-4]
[422,"Ester","Ethyl formate","CCOC=O",1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,325.76,182.27,496.82447020348798,45.103537425336697,220.5,-366.72,-283.61,"NA",29.532,"NA"]
[423,"Ester","Methyl propanoate","CCC(=O)OC",2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,349.34,177.17,523.90132190978295,39.209397394692303,285.5,-443.17,-327.57,113.3577668456,31.905000000000001,4.4696219308400898E-4]
[424,"Ester","Ethyl acetate","CCOC(C)=O",2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,349.34,177.17,523.90132190978295,39.209397394692303,285.5,-443.17,-327.57,113.3577668456,31.905000000000001,4.4696219308400898E-4]
[425,"Ester","Propyl formate","CCCOC=O",1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,348.64,193.54,519.970171513796,39.805351829553501,276.5,-387.36,-275.19,"NA",31.757999999999999,"NA"]
[426,"Ester","Isopropyl formate","CC(C)OC=O",2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,348.2,178.54,523.71753840543897,40.2102351936867,270.5,-392.64,-277.63,"NA",31.37,"NA"]
[427,"Ester","Methyl butanoate","CCCC(=O)OC",2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,372.219999999999,188.44,546.50818898224395,34.8888041478601,341.5,-463.81,-319.14999999999998,136.24274599040001,34.131,5.82414513426686E-4]
[428,"Ester","Methyl isobutyrate","COC(=O)C(C)C",3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,371.78,173.44,550.25061874703704,35.220878937033802,335.5,-469.09,-321.58999999999997,136.02750139439999,33.742999999999903,5.78301389724661E-4]
[429,"Ester","Ethyl propanoate","CCOC(=O)CC",2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,372.219999999999,188.44,546.50818898224395,34.8888041478601,341.5,-463.81,-319.14999999999998,136.24274599040001,34.131,5.82414513426686E-4]
[430,"Ester","Propyl acetate","CCCOC(C)=O",2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,372.219999999999,188.44,546.50818898224395,34.8888041478601,341.5,-463.81,-319.14999999999998,136.24274599040001,34.131,5.82414513426686E-4]
[431,"Ester","Isopropyl acetate","CC(C)OC(C)=O",3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,371.78,173.44,550.25061874703704,35.220878937033802,335.5,-469.09,-321.58999999999997,136.02750139439999,33.742999999999903,5.78301389724661E-4]
[432,"Ester","Butyl formate","CCCCOC=O",1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,371.52,204.81,542.68083543926696,35.388697062490401,332.5,-408,-266.77,"NA",33.984000000000002,"NA"]
[433,"Ester","1-Methylpropyl formate","CCC(C)OC=O",2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,371.08,189.81,546.31692176178694,35.727951655794101,326.5,-413.28,-269.20999999999998,"NA",33.595999999999997,"NA"]
[434,"Ester","Isobutyl formate","CC(C)COC=O",2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,371.08,189.81,546.31692176178694,35.727951655794101,326.5,-413.28,-269.20999999999998,"NA",33.595999999999997,"NA"]
[435,"Ester","tert-Butyl formate","CC(C)(C)OC=O",3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,368.29,207.23,551.10703320404502,36.202449892189101,321.5,-416.75,-263.93,"NA",32.688000000000002,"NA"]
[436,"Ester","Methyl pentanoate","CCCCC(=O)OC",2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,395.099999999999,199.71,568.77072968490802,31.244912937612298,397.5,-484.45,-310.73,159.1277251352,36.356999999999999,7.4460080053397905E-4]
[437,"Ester","Methyl isopentanoate","COC(=O)CC(C)C",3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,394.659999999999,184.71,572.38577850056799,31.526238815672698,391.5,-489.729999999999,-313.16999999999899,158.91248053919901,35.969000000000001,7.39342285969834E-4]
[438,"Ester","Methyl 2-methylbutyrate","CCC(C)C(=O)OC",3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,394.659999999999,184.71,572.38577850056799,31.526238815672698,391.5,-489.729999999999,-313.16999999999899,158.91248053919901,35.969000000000001,7.3934228596983303E-4]
[439,"Ester","Methyl 2,2-dimethylpropanoate","COC(=O)C(C)(C)C",4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,391.87,202.13,577.17695588268896,31.9193079894027,386.5,-493.2,-307.89,158.8012502,35.061,9.7850847166960409E-4]
[440,"Ester","Ethyl butyrate","CCCC(=O)OCC",2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,395.099999999999,199.71,568.77072968490802,31.244912937612298,397.5,-484.45,-310.73,159.1277251352,36.356999999999999,7.4460080053397905E-4]
[441,"Ester","Ethyl isobutyrate","CCOC(=O)C(C)C",3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,371.78,173.44,550.25061874703704,35.220878937033802,335.5,-469.09,-321.58999999999997,136.02750139439999,33.742999999999903,5.78301389724661E-4]
[442,"Ester","Propyl propanoate","CCCOC(=O)CC",2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,395.099999999999,199.71,568.77072968490802,31.244912937612298,397.5,-484.45,-310.73,159.1277251352,36.356999999999999,7.4460080053397905E-4]
[443,"Ester","Isopropyl propanoate","CCC(=O)OC(C)C",3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,394.659999999999,184.71,572.38577850056799,31.526238815672698,391.5,-489.729999999999,-313.16999999999899,158.91248053919901,35.969000000000001,7.39342285969834E-4]
[444,"Ester","Butyl acetate","CCCCOC(C)=O",2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,395.099999999999,199.71,568.77072968490802,31.244912937612298,397.5,-484.45,-310.73,159.1277251352,36.356999999999999,7.4460080053397905E-4]
[445,"Ester","Pentyl formate","CCCCCOC=O",1,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,394.4,216.08,565.05256478849196,31.668328726119299,388.5,-428.64,-258.35000000000002,"NA",36.21,"NA"]
[446,"Ester","Isobutyl acetate","CC(C)COC(C)=O",3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,394.659999999999,184.71,572.38577850056799,31.526238815672698,391.5,-489.729999999999,-313.16999999999899,158.91248053919901,35.969000000000001,7.3934228596983303E-4]
[447,"Ester","tert-Butyl acetate","CC(=O)OC(C)(C)C",4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,391.87,202.13,577.17695588268896,31.9193079894027,386.5,-493.2,-307.89,158.8012502,35.061,9.7850847166960409E-4]
[448,"Ester","1-Methylpropyl acetate","CCC(C)OC(C)=O",3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,394.659999999999,184.71,572.38577850056799,31.526238815672698,391.5,-489.729999999999,-313.16999999999899,158.91248053919901,35.969000000000001,7.3934228596983303E-4]
[449,"Ester","1,2-Dimethylpropyl formate","CC(C)C(C)OC=O",3,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,393.52,186.08,572.21814039690196,32.246403800432198,376.5,-439.2,-263.23,"NA",35.433999999999997,"NA"]
[450,"Ester","1-Methylbutyl formate","CCCC(C)OC=O",2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,393.96,201.08,568.56504651269404,31.955405592387699,382.5,-433.92,-260.79000000000002,"NA",35.822000000000003,"NA"]
[451,"Ester","2-Methylbutyl formate","CCC(C)COC=O",2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,393.96,201.08,568.56504651269404,31.955405592387699,382.5,-433.92,-260.79000000000002,"NA",35.822000000000003,"NA"]
[452,"Ester","Isopentyl formate","CC(C)CCOC=O",2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,393.96,201.08,568.56504651269404,31.955405592387699,382.5,-433.92,-260.79000000000002,"NA",35.822000000000003,"NA"]
[453,"Ester","1-Ethylpropyl formate","CCC(CC)OC=O",2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,393.96,201.08,568.56504651269404,31.955405592387699,382.5,-433.92,-260.79000000000002,"NA",35.822000000000003,"NA"]
[454,"Ester","Methyl hexanoate","CCCCCC(=O)OC",2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.98,210.98,590.77619395539398,28.1434471501241,453.5,-505.09,-302.31,182.01270428000001,38.582999999999998,9.3807013616587496E-4]
[455,"Ester","Methyl 2-methylpentanoate","CCCC(C)C(=O)OC",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.539999999999,195.98,594.25315611417795,28.383859915433099,447.5,-510.37,-304.75,181.79745968399999,38.195,9.3144530381318298E-4]
[456,"Ester","Methyl 3-methylpentanoate","CCC(C)CC(=O)OC",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.539999999999,195.98,594.25315611417795,28.383859915433099,447.5,-510.37,-304.75,181.79745968399999,38.195,9.3144530381318298E-4]
[457,"Ester","Methyl 4-methylpentanoate","COC(=O)CCC(C)C",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.539999999999,195.98,594.25315611417795,28.383859915433099,447.5,-510.37,-304.75,181.79745968399999,38.195,9.3144530381318298E-4]
[458,"Ester","Methyl 2-ethylbutyrate","CCC(CC)C(=O)OC",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.539999999999,195.98,594.25315611417795,28.383859915433099,447.5,-510.37,-304.75,181.79745968399999,38.195,9.3144530381318298E-4]
[459,"Ester","Methyl 2,3-dimethylbutyrate","COC(=O)C(C)C(C)C",4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.099999999999,180.98,597.87007745692802,28.627366445463,441.5,-515.65,-307.19,181.582215087999,37.807000000000002,9.2486725730517999E-4]
[460,"Ester","Ethyl pentanoate","CCCCC(=O)OCC",2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.98,210.98,590.77619395539398,28.1434471501241,453.5,-505.09,-302.31,182.01270428000001,38.582999999999998,9.3807013616587496E-4]
[461,"Ester","Ethyl 2-methylbutyrate","CCOC(=O)C(C)CC",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.539999999999,195.98,594.25315611417795,28.383859915433099,447.5,-510.37,-304.75,181.79745968399999,38.195,9.3144530381318298E-4]
[462,"Ester","Ethyl 3-methylbutyrate","CCOC(=O)CC(C)C",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.539999999999,195.98,594.25315611417795,28.383859915433099,447.5,-510.37,-304.75,181.79745968399999,38.195,9.3144530381318298E-4]
[463,"Ester","Ethyl 2,2-dimethypropanoate","CCOC(=O)C(C)(C)C",4,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,414.75,213.4,598.81277840914004,28.719489849957899,442.5,-513.84,-299.47000000000003,181.68622934479899,37.286999999999999,1.23275394627604E-3]
[464,"Ester","Propyl butyrate","CCCOC(=O)CCC",2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.98,210.98,590.77619395539398,28.1434471501241,453.5,-505.09,-302.31,182.01270428000001,38.582999999999998,9.3807013616587496E-4]
[465,"Ester","Propyl isobutyrate","CCCOC(=O)C(C)C",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.539999999999,195.98,594.25315611417795,28.383859915433099,447.5,-510.37,-304.75,181.79745968399999,38.195,9.3144530381318298E-4]
[466,"Ester","Isopropyl isobutyrate","CC(C)OC(=O)C(C)C",4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.099999999999,180.98,597.87007745692802,28.627366445463,441.5,-515.65,-307.19,181.582215087999,37.807000000000002,9.2486725730517999E-4]
[467,"Ester","Isopropyl butyrate","CCCC(=O)OC(C)C",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.539999999999,195.98,594.25315611417795,28.383859915433099,447.5,-510.37,-304.75,181.79745968399999,38.195,9.3144530381318298E-4]
[468,"Ester","Butyl propanoate","CCCCOC(=O)CC",2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.98,210.98,590.77619395539398,28.1434471501241,453.5,-505.09,-302.31,182.01270428000001,38.582999999999998,9.3807013616587496E-4]
[469,"Ester","Pentyl acetate","CCCCCOC(C)=O",2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.98,210.98,590.77619395539398,28.1434471501241,453.5,-505.09,-302.31,182.01270428000001,38.582999999999998,9.3807013616587496E-4]
[470,"Ester","1-Methylbutyl acetate","CCCC(C)OC(C)=O",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.539999999999,195.98,594.25315611417795,28.383859915433099,447.5,-510.37,-304.75,181.79745968399999,38.195,9.3144530381318298E-4]
[471,"Ester","2-Methylbutyl acetate","CCC(C)COC(C)=O",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.539999999999,195.98,594.25315611417795,28.383859915433099,447.5,-510.37,-304.75,181.79745968399999,38.195,9.3144530381318298E-4]
[472,"Ester","Isopentyl acetate","CC(C)CCOC(C)=O",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.539999999999,195.98,594.25315611417795,28.383859915433099,447.5,-510.37,-304.75,181.79745968399999,38.195,9.3144530381318298E-4]
[473,"Ester","1-Ethylpropyl acetate","CCC(CC)OC(C)=O",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.539999999999,195.98,594.25315611417795,28.383859915433099,447.5,-510.37,-304.75,181.79745968399999,38.195,9.3144530381318298E-4]
[474,"Ester","1,2-Dimethylpropyl acetate","CC(C)C(C)OC(C)=O",4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.099999999999,180.98,597.87007745692802,28.627366445463,441.5,-515.65,-307.19,181.582215087999,37.807000000000002,9.2486725730517999E-4]
[475,"Ester","1-Methylpropyl propanoate","CCC(C)OC(=O)CC",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.539999999999,195.98,594.25315611417795,28.383859915433099,447.5,-510.37,-304.75,181.79745968399999,38.195,9.3144530381318298E-4]
[476,"Ester","Isobutyl propanoate","CCC(=O)OCC(C)C",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,417.539999999999,195.98,594.25315611417795,28.383859915433099,447.5,-510.37,-304.75,181.79745968399999,38.195,9.3144530381318298E-4]
[477,"Ester","tert-Butyl propanoate","CCC(=O)OC(C)(C)C",4,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,414.75,213.4,598.81277840914004,28.719489849957899,442.5,-513.84,-299.47000000000003,181.68622934479899,37.286999999999999,1.23275394627604E-3]
[478,"Ester","1-Methylpentyl formate","CCCCC(C)OC=O",2,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,416.84,212.35,590.54986477025795,28.7502964874325,438.5,-454.56,-252.37,"NA",38.048000000000002,"NA"]
[479,"Ester","2-Methylpentyl formate","CCCC(C)COC=O",2,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,416.84,212.35,590.54986477025795,28.7502964874325,438.5,-454.56,-252.37,"NA",38.048000000000002,"NA"]
[480,"Ester","3-Methylpentyl formate","CCC(C)CCOC=O",2,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,416.84,212.35,590.54986477025795,28.7502964874325,438.5,-454.56,-252.37,"NA",38.048000000000002,"NA"]
[481,"Ester","1,2-Dimethylbutyl formate","CCC(C)C(C)OC=O",3,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,416.4,197.35,594.064414815379,28.9985439831066,432.5,-459.84,-254.81,"NA",37.659999999999997,"NA"]
[482,"Ester","1,3-Dimethylbutyl formate","CC(C)CC(C)OC=O",3,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,416.4,197.35,594.064414815379,28.9985439831066,432.5,-459.84,-254.81,"NA",37.659999999999997,"NA"]
[483,"Ester","2,3-Dimethylbutyl formate","CC(C)C(C)COC=O",3,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,416.4,197.35,594.064414815379,28.9985439831066,432.5,-459.84,-254.81,"NA",37.659999999999997,"NA"]
[484,"Ester","1-Ethylbutyl formate","CCCC(CC)OC=O",2,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,416.84,212.35,590.54986477025795,28.7502964874325,438.5,-454.56,-252.37,"NA",38.048000000000002,"NA"]
[485,"Ester","2-Ethylbutyl formate","CCC(CC)COC=O",2,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,416.84,212.35,590.54986477025795,28.7502964874325,438.5,-454.56,-252.37,"NA",38.048000000000002,"NA"]
[486,"Ester","1,1-Dimethylbutyl formate","CCCC(C)(C)OC=O",3,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,414.05,229.77,594.91610174302502,29.092466331288701,433.5,-458.03,-247.09,"NA",37.14,"NA"]
[487,"Ester","2,2-Dimethylbutyl formate","CCC(C)(C)COC=O",3,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,414.05,229.77,594.91610174302502,29.092466331288701,433.5,-458.03,-247.09,"NA",37.14,"NA"]
[488,"Ester","3,3-Dimethylbutyl formate","CC(C)(C)CCOC=O",3,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,414.05,229.77,594.91610174302502,29.092466331288701,433.5,-458.03,-247.09,"NA",37.14,"NA"]
[489,"Ester","1,2,2-Trimethylpropyl formate","CC(OC=O)C(C)(C)C",4,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,413.61,214.77,598.69531580298599,29.345168435397799,427.5,-463.31,-249.53,"NA",36.752000000000002,"NA"]
[490,"Ester","1,1,2-Trimethylpropyl formate","CC(C)C(C)(C)OC=O",4,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,413.61,214.77,598.69531580298599,29.345168435397799,427.5,-463.31,-249.53,"NA",36.752000000000002,"NA"]
[491,"Ester","1-Ethyl-2-methylpropyl formate","CCC(OC=O)C(C)C",3,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,416.4,197.35,594.064414815379,28.9985439831066,432.5,-459.84,-254.81,"NA",37.659999999999997,"NA"]
[492,"Ester","Methyl 2,2-dimethylpentanoate","CCCC(C)(C)C(=O)OC",4,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,437.63,224.67,620.237987255946,25.977777569955499,498.5,-534.48,-291.05,204.571208489599,39.512999999999998,1.53503046967647E-3]
[493,"Ester","Methyl 3,3-dimethylpentanoate","CCC(C)(C)CC(=O)OC",4,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,437.63,224.67,620.237987255946,25.977777569955499,498.5,-534.48,-291.05,204.571208489599,39.512999999999998,1.53503046967647E-3]
[494,"Ester","Methyl 4,4-dimethylpentanoate","COC(=O)CCC(C)(C)C",4,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,437.63,224.67,620.237987255946,25.977777569955499,498.5,-534.48,-291.05,204.571208489599,39.512999999999998,1.53503046967647E-3]
[495,"Ester","Methyl 2,3-dimethylpentanoate","CCC(C)C(C)C(=O)OC",4,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,439.979999999999,192.25,619.39827339950898,25.8985166624581,497.5,-536.29,-298.77,204.46719423279899,40.033000000000001,1.1516486519132501E-3]
[496,"Ester","Methyl 2,4-dimethylpentanoate","COC(=O)C(C)CC(C)C",4,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,439.979999999999,192.25,619.39827339950898,25.8985166624581,497.5,-536.29,-298.77,204.46719423279899,40.033000000000001,1.1516486519132501E-3]
[497,"Ester","Methyl 3,4-dimethylpentanoate","COC(=O)CC(C)C(C)C",4,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,439.979999999999,192.25,619.39827339950898,25.8985166624581,497.5,-536.29,-298.77,204.46719423279899,40.033000000000001,1.1516486519132501E-3]
[498,"Ester","Ethyl 2,2-dimethylbutanoate","CCOC(=O)C(C)(C)CC",4,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,437.63,224.67,620.237987255946,25.977777569955499,498.5,-534.48,-291.05,204.571208489599,39.512999999999998,1.53503046967647E-3]
[499,"Ester","Ethyl 3,3-dimethylbutanoate","CCOC(=O)CC(C)(C)C",4,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,437.63,224.67,620.237987255946,25.977777569955499,498.5,-534.48,-291.05,204.571208489599,39.512999999999998,1.53503046967647E-3]
[500,"Ester","Ethyl 2,3-dimethylbutanoate","CCOC(=O)C(C)C(C)C",4,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,439.979999999999,192.25,619.39827339950898,25.8985166624581,497.5,-536.29,-298.77,204.46719423279899,40.033000000000001,1.1516486519132501E-3]
[501,"Ester","1-Methylpropyl 2-methylpropanoate","CCC(C)OC(=O)C(C)C",4,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,439.979999999999,192.25,619.39827339950898,25.8985166624581,497.5,-536.29,-298.77,204.46719423279899,40.033000000000001,1.1516486519132501E-3]
[502,"Ester","2-Methylpropyl 2-methylpropanoate","CC(C)COC(=O)C(C)C",4,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,439.979999999999,192.25,619.39827339950898,25.8985166624581,497.5,-536.29,-298.77,204.46719423279899,40.033000000000001,1.1516486519132501E-3]
[503,"Ester","1,1-Dimethylethyl 2-methylpropanoate","CC(C)C(=O)OC(C)(C)C",5,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,437.18999999999897,209.67,623.967395616266,26.190927672181701,492.5,-539.76,-293.49,204.35596389360001,39.125,1.5241897882329199E-3]
[504,"Ester","2,2-Dimethylpropyl propanoate","CCC(=O)OCC(C)(C)C",4,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,437.63,224.67,620.237987255946,25.977777569955499,498.5,-534.48,-291.05,204.571208489599,39.512999999999998,1.53503046967647E-3]
[505,"Ester","1,3-Dimethylbutyl acetate","CC(C)CC(C)OC(C)=O",4,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,439.979999999999,192.25,619.39827339950898,25.8985166624581,497.5,-536.29,-298.77,204.46719423279899,40.033000000000001,1.1516486519132501E-3]
[506,"Ester","2,3-Dimethylbutyl acetate","CC(C)C(C)COC(C)=O",4,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,439.979999999999,192.25,619.39827339950898,25.8985166624581,497.5,-536.29,-298.77,204.46719423279899,40.033000000000001,1.1516486519132501E-3]
[507,"Ester","1,1,2-Trimethylpropyl acetate","CC(C)C(C)(C)OC(C)=O",5,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,437.18999999999897,209.67,623.967395616266,26.190927672181701,492.5,-539.76,-293.49,204.35596389360001,39.125,1.5241897882329199E-3]
[508,"Ester","1,2,2-Trimethylpropyl acetate","CC(OC(C)=O)C(C)(C)C",5,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,437.18999999999897,209.67,623.967395616266,26.190927672181701,492.5,-539.76,-293.49,204.35596389360001,39.125,1.5241897882329199E-3]
[509,"Ester","1-Ethyl-2-methylpropyl acetate","CCC(C(C)C)OC(=O)C",4,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,439.979999999999,192.25,619.39827339950898,25.8985166624581,497.5,-536.29,-298.77,204.46719423279899,40.033000000000001,1.1516486519132501E-3]
[510,"Ester","Dimethyl carbonate","COC(=O)OC",2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,348.88,188.13,524.49442956938697,43.396675120338998,247.5,-554.75,-440.99,"NA",32.088999999999999,"NA"]
[511,"Ester","Diethyl carbonate","CCOC(=O)OCC",2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,394.64,210.67,569.31518397381797,34.198556820902198,359.5,-596.03,-424.15,"NA",36.540999999999997,"NA"]
[512,"Ester","Ethyl 2-hydroxypropanoate","CCOC(=O)C(C)O",2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,463.96,234.26,636.68149681519901,39.406553073336703,354.5,-621.32000000000005,-458.409999999999,149.00424299599999,50.421999999999997,6.2420140126434797E-3]
[513,"Ester","Ethyl levulinate","CCOC(=O)CCC(=O)C",2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,471.849999999999,260.909999999999,655.55299302280901,30.1233490898531,459.5,-617.66999999999996,-431.23,182.44910820831899,45.329000000000001,2.0405750579463602E-3]
[514,"Ester","Butyl levulinate","CCCCOC(=O)CCC(=O)C",2,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,517.60999999999899,283.45,697.68674405699903,24.653640997624301,571.5,-658.95,-414.39,228.21906649792001,49.780999999999899,3.0801575993234399E-3]
[515,"Cyclic esters","5-Methyl-2(3H)-furanone","CC1=CCC(=O)O1",1,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,387.77,223.9,581.87255341963498,43.915872997051899,285.5,-324.36,-230.36,106.015922256,35.307000000000002,6.4079921572579503E-4]
[516,"Cyclic esters","5-Propyldihydro-2(3H)-furanone","CCCC1CCC(=O)O1",1,2,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,424.72,228.92,611.90368781178597,32.467268934505398,410.5,-432.29,-241.56,159.8061381656,38.495999999999903,9.6218952075399202E-4]
[517,"Acyclic ethers","Methoxymethane","COC",2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,267.77999999999997,134.53,428.17396866005703,49.1079781312351,165.5,-216.82999999999899,-139.04,66.692860417600002,22.456,1.10281930596937E-4]
[518,"Acyclic ethers","Methoxyethane","CCOC",2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,290.659999999999,145.80000000000001,453.03760812228097,43.112200795937397,221.5,-237.469999999999,-130.62,89.577839562400001,24.681999999999999,1.61711883943405E-4]
[519,"Acyclic ethers","Methoxypropane","CCCOC",2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,313.539999999999,157.07,477.196305355471,38.151033072749001,277.5,-258.10999999999899,-122.19999999999899,112.4628187072,26.908000000000001,2.2420750932353501E-4]
[520,"Acyclic ethers","Ethoxyethane","CCOCC",2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,313.539999999999,157.07,477.196305355471,38.151033072749001,277.5,-258.10999999999899,-122.19999999999899,112.4628187072,26.908000000000001,2.2420750932353501E-4]
[521,"Acyclic ethers","2-Methoxypropane","COC(C)C",3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,313.099999999999,142.07,480.83623425831399,38.530879224573702,271.5,-263.39,-124.63999999999901,112.247574111199,26.52,2.2262411261979301E-4]
[522,"Acyclic ethers","2-Methoxy-2-methylpropane","COC(C)(C)C",4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,333.19,170.76,508.90496630854801,34.765485938056202,322.5,-287.49999999999898,-110.94,135.02132291679999,27.838000000000001,3.93877678208101E-4]
[523,"Acyclic ethers","2-Ethoxypropane","CCOC(C)C",3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,335.979999999999,153.34,504.33465412831998,34.318868273544702,327.5,-284.02999999999997,-116.22,135.13255325599999,28.745999999999999,2.9760644024060602E-4]
[524,"Acyclic ethers","2-Ethoxy-2-methylpropane","CCOC(C)(C)C",4,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,356.07,182.03,531.780671768606,31.1403858418367,378.5,-308.13999999999902,-102.52,157.90630206159901,30.064,5.1320750098074496E-4]
[525,"Acyclic ethers","tert-Amyl methylether","CCC(C)(C)OC",4,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,356.07,182.03,531.780671768606,31.1403858418367,378.5,-308.13999999999902,-102.52,157.90630206159901,30.064,5.1320750098074496E-4]
[526,"Acyclic ethers","2-Propoxypropane","CCCOC(C)C",3,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,358.86,164.61,527.349390690733,30.7615735037032,383.5,-304.67,-107.8,158.01753240079901,30.972000000000001,3.8776977199241497E-4]
[527,"Acyclic ethers","2-Isopropoxypropane","CC(C)OC(C)C",4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,358.41999999999899,149.61000000000001,530.95011658326598,31.036382399267499,377.5,-309.95,-110.24,157.80228780479999,30.584,3.8503126702156998E-4]
[528,"Acyclic ethers","tert-Amyl ethylether","CCOC(C)(C)CC",4,2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,378.95,193.3,554.24150810086905,28.054079287560999,434.5,-328.78,-94.1,180.79128120639899,32.29,6.5608743610541997E-4]
[529,"Cyclic ethers","Tetrahydrofuran","C1CCOC1",0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,338.02,176.55,536.90020676741403,51.166493723917803,222.5,-177.07,-59.059999999999903,81.087415876799994,29.574000000000002,5.7008712595454296E-4]
[530,"Cyclic ethers","2,3-Dihydrofuran","C1CC=CO1",0,0,0,0,0,0,0,0,0,0,2,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,337.17999999999898,177.31,538.24052209490196,53.907077136714797,208.5,-119.289999999999,-29.099999999999898,73.420149843199994,29.866,4.8691530226874398E-4]
[531,"Cyclic ethers","2,5-Dihydrofuran","C1OCC=C1",0,0,0,0,0,0,0,0,0,0,2,0,0,2,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,337.17999999999898,177.31,538.24052209490196,53.907077136714797,208.5,-119.289999999999,-29.099999999999898,73.420149843199994,29.866,4.8691530226874398E-4]
[532,"Cyclic ethers","Tetrahydropyran","C1CCOCC1",0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,365.16999999999899,184.3,572.24930757159905,46.3400404363192,270.5,-203.86999999999901,-62.74,99.319839220800006,31.972000000000001,8.6050735559531301E-4]
[533,"Cyclic ethers","2-Methyltetrahydrofuran","CC1CCCO1",1,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,356.229999999999,183.57999999999899,553.65313543252705,42.886630478927799,277.5,-218.05,-58.349999999999902,106.193823327199,31.491,5.6585675074248402E-4]
[534,"Cyclic ethers","3-Methyltetrahydrofuran","CC1CCOC1",1,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,356.229999999999,183.57999999999899,553.65313543252705,42.886630478927799,277.5,-218.05,-58.349999999999902,106.193823327199,31.491,5.6585675074248402E-4]
[535,"Cyclic ethers","5-Methyl-2,3-dihydrofuran","CC1=CCCO1",1,0,0,0,0,0,0,0,0,0,2,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,365.039999999999,201.1,567.12551259421298,46.088705087133,264.5,-151.39999999999901,-30.309999999999899,98.173565707199998,32.753999999999998,6.0757528860772697E-4]
[536,"Cyclic ethers","2-Methyloxane","CC1CCCCO1",1,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,383.38,191.32999999999899,588.32620427594895,39.160339661122002,325.5,-244.849999999999,-62.029999999999902,124.4262466712,33.888999999999903,8.3147022528911598E-4]
[537,"Cyclic ethers","3-Methyloxane","CC1CCCOC1",1,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,383.38,191.32999999999899,588.32620427594895,39.160339661122002,325.5,-244.849999999999,-62.029999999999902,124.4262466712,33.888999999999903,8.3147022528911598E-4]
[538,"Cyclic ethers","4-Methyloxane","CC1CCOCC1",1,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,383.38,191.32999999999899,588.32620427594895,39.160339661122002,325.5,-244.849999999999,-62.029999999999902,124.4262466712,33.888999999999903,8.3147022528911598E-4]
[539,"Cyclic ethers","2,3-Dimethyltetrahydrofuran","CC1CCOC1C",2,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,374.43999999999897,190.61,570.16147245768605,36.465261733062597,332.5,-259.02999999999997,-57.639999999999901,131.30023077759901,33.408000000000001,5.46762368690881E-4]
[540,"Cyclic ethers","2,5-Dimethyltetrahydrofuran","CC1CCC(C)O1",2,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,374.43999999999897,190.61,570.16147245768605,36.465261733062597,332.5,-259.02999999999997,-57.639999999999901,131.30023077759901,33.408000000000001,5.46762368690881E-4]
[541,"Cyclic ethers","2,4-Dimethyltetrahydrofuran","CC1COC(C)C1",2,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,374.43999999999897,190.61,570.16147245768605,36.465261733062597,332.5,-259.02999999999997,-57.639999999999901,131.30023077759901,33.408000000000001,5.46762368690881E-4]
[542,"Cyclic ethers","2-Ethyltetrahydrofuran","CCC1CCCO1",1,1,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,379.11,194.85,575.45537340619296,37.963212887447803,333.5,-238.69,-49.93,129.07880247199901,33.716999999999999,7.3965863680486104E-4]
[543,"Cyclic ethers","2-Ethyloxane","CCC1CCCCO1",1,1,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,406.26,202.6,609.40523513087805,34.847625273728099,381.5,-265.49,-53.6099999999999,147.31122581599999,36.114999999999903,1.0655389063220101E-3]
[544,"Cyclic ethers","3-Ethyloxane","CCC1CCCOC1",1,1,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,406.26,202.6,609.40523513087805,34.847625273728099,381.5,-265.49,-53.6099999999999,147.31122581599999,36.114999999999903,1.0655389063220101E-3]
[545,"Cyclic ethers","4-Ethyloxane","CCC1CCOCC1",1,1,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,406.26,202.6,609.40523513087805,34.847625273728099,381.5,-265.49,-53.6099999999999,147.31122581599999,36.114999999999903,1.0655389063220101E-3]
[546,"Cyclic ethers","2,6-Dimethyloxane","CC1CCCC(C)O1",2,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,401.59,198.36,604.23252553939005,33.528592680909298,380.5,-285.83,-61.32,149.53265412159999,35.805999999999997,7.8765601774027796E-4]
[547,"Cyclic ethers","2,3,4-Trimethyltetrahydrofuran","CC1COC(C)C1C",3,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,392.65,197.64,586.47911204568004,31.385103060832101,387.5,-300.01,-56.93,156.40663822799999,35.325000000000003,5.1795080193467295E-4]
[548,"Cyclic ethers","2,3,5-Trimethyltetrahydrofuran","CC1CC(C)C(C)O1",3,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,392.65,197.64,586.47911204568004,31.385103060832101,387.5,-300.01,-56.93,156.40663822799999,35.325000000000003,5.1795080193467295E-4]
[549,"Cyclic ethers","2-Propyltetrahydrofuran","CCCC1CCCO1",1,2,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,401.99,206.12,596.89521536344296,33.841394184221002,389.5,-259.33,-41.51,151.963781616799,35.942999999999998,9.4788127216297903E-4]
[550,"Cyclic ethers","2-Propyloxane","CCCC1CCCCO1",1,2,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,429.14,213.87,630.216784499563,31.210012171904701,437.5,-286.13,-45.189999999999898,170.19620496079901,38.341000000000001,1.3448953055679E-3]
[551,"Cyclic ethers","2,3,4,5-Tetramethyltetrahydrofuran","CC1OC(C)C(C)C1C",4,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,410.86,204.67,602.65493215988204,27.2970762647554,442.5,-340.98999999999899,-56.219999999999899,181.5130456784,37.241999999999997,4.8325344551185099E-4]
[552,"Cyclic ethers","2-Isobutyltetrahydrofuran","CC(C)CC1CCCO1",2,1,1,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,424.42999999999898,202.39,622.22440496850004,30.6255357554661,439.5,-285.25,-35.529999999999902,174.63351616560001,37.780999999999999,1.1879417771020701E-3]
[553,"Cyclic ethers","2,5-Dimethoxytetrahydrofuran","COC1CCC(OC)O1",2,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,419.28,235.07,614.34407253503298,35.012779664577501,368.5,-523.47,-267.64,161.44710909439999,38.228000000000002,7.56450506292638E-4]
[554,"Cyclic ethers","2,5-Dimethoxy-2,5-dihydrofuran","COC1OC(OC)C=C1",2,0,0,0,0,0,0,0,0,0,0,2,0,2,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,418.44,235.82999999999899,615.50478982873699,36.553501898588799,354.5,-465.69,-237.68,153.77984306079901,38.519999999999897,6.5453360420369695E-4]
[555,"Furanics","Furan","O1C=CC=C1",0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,336.34,178.07,539.61673061506201,56.873892380945797,194.5,-61.51,0.86000000000000598,65.752883809599993,30.158000000000001,4.1553362995675201E-4]
[556,"Furanics","2-Methylfuran","CC1=CC=CO1",1,0,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,364.2,201.86,568.47789154827899,48.426877110503803,250.5,-93.619999999999905,-0.34999999999999398,90.506299673599997,33.045999999999999,5.21065429971229E-4]
[557,"Furanics","3-Methylfuran","CC1=COC=C1",1,0,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,364.2,201.86,568.47789154827899,48.426877110503803,250.5,-93.619999999999905,-0.34999999999999398,90.506299673599997,33.045999999999999,5.21065429971229E-4]
[558,"Furanics","2,5-Dimethylfuran","CC1=CC=C(C)O1",2,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,392.06,225.65,596.55572225451294,41.730932302412299,306.5,-125.729999999999,-1.5599999999999901,115.2597155376,35.933999999999997,6.3432663156563903E-4]
[559,"Furanics","2,3-Dimethylfuran","CC1=C(C)C=CO1",2,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,392.06,225.65,596.55572225451294,41.730932302412299,306.5,-125.729999999999,-1.5599999999999901,115.2597155376,35.933999999999997,6.3432663156563903E-4]
[560,"Furanics","2,4-Dimethylfuran","CC1=CC(=CO1)C",2,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,392.06,225.65,596.55572225451294,41.730932302412299,306.5,-125.729999999999,-1.5599999999999901,115.2597155376,35.933999999999997,6.3432663156563903E-4]
[561,"Furanics","2-Ethylfuran","CCC1=CC=CO1",1,1,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,387.08,213.13,589.91204979486804,42.5515799614397,306.5,-114.26,8.07,113.3912788184,35.271999999999998,6.8579409961162905E-4]
[562,"Furanics","2,3,4-Trimethylfuran","CC1=C(C)C(=CO1)C",3,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,419.91999999999899,249.44,624.010161058579,36.333499377425397,362.5,-157.84,-2.7700000000000098,140.01313140159999,38.822000000000003,7.5576482410321495E-4]
[563,"Furanics","2,3,5-Trimethylfuran","CC1=CC(=C(C)O1)C",3,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,419.91999999999899,249.44,624.010161058579,36.333499377425397,362.5,-157.84,-2.7700000000000098,140.01313140159999,38.822000000000003,7.5576482410321495E-4]
[564,"Furanics","2-Propylfuran","CCCC1=CC=CO1",1,2,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,409.96,224.39999999999901,611.00636545942598,37.684072562942703,362.5,-134.89999999999901,16.489999999999998,136.27625796319899,37.497999999999998,8.8338144440522901E-4]
[565,"Furanics","2,3,4,5-Tetramethylfuran","CC1=C(C)C(=C(C)O1)C",4,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,447.78,273.23,650.98169749649003,31.9193079894027,418.5,-189.95,-3.9800000000000102,164.7665472656,41.71,8.8585096135773396E-4]
[566,"Furanics","2-Butylfuran","CCCCC1=CC=CO1",1,3,0,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,432.84,235.67,631.84885201498105,33.606385213190499,418.5,-155.539999999999,24.91,159.161237107999,39.723999999999997,1.1194457656820401E-3]
[567,"Furanics","2-Isobutylfuran","CC(C)CC1=CC=CO1",2,1,1,0,0,0,0,0,0,0,0,0,0,3,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,432.4,220.67,636.177838836202,33.920278526190998,412.5,-160.82,22.47,158.94599251199901,39.335999999999999,1.1115400236275199E-3]
[568,"Furanics","2,2'-Oxybis(methylene)dihydrofuran","C(OCC1=CC=CO1)C2=CC=CO2",0,2,0,0,0,0,0,0,0,0,0,0,0,6,2,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,551.22,336.19,779.02585729306804,35.727951655794001,483.5,-276.12999999999897,-54.819999999999901,190.23657553599901,52.908000000000001,3.9723077731956304E-3]
[569,"Oxygenated benzenoids","Phenol","C1=CC=C(C=C1)O",0,0,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,439.2,283,671.31737367987398,59.262736006438203,229.5,-96.48,-32.94,99.679188570399901,43.578000000000003,7.3312357111497998E-3]
[570,"Oxygenated benzenoids","Anisole","COC1=CC=CC=C1",1,0,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,408.86,217.3,619.71718609170603,40.261279600092699,337.5,-83.499999999999901,15.47,121.598732937599,35.862000000000002,5.8367243499354404E-4]
[571,"Oxygenated benzenoids","Benzyl alcohol","C1=CC=C(C=C1)CO",0,1,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,478.61999999999898,255.89,678.78134369859697,46.466479778484903,338.5,-103.51,-16.349999999999898,119.5020353808,50.131,5.3191999278035598E-3]
[572,"Oxygenated benzenoids","O-Cresol","CC1=CC=CC=C1O",1,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,467.06,306.79000000000002,696.98250567344701,50.299280720285601,285.5,-128.58999999999901,-34.15,124.432604434399,46.466000000000001,8.7585845595191496E-3]
[573,"Oxygenated benzenoids","M-Cresol","CC1=CC(=CC=C1)O",1,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,467.06,306.79000000000002,696.98250567344701,50.299280720285601,285.5,-128.58999999999901,-34.15,124.432604434399,46.466000000000001,8.7585845595191496E-3]
[574,"Oxygenated benzenoids","P-Cresol","CC1=CC=C(C=C1)O",1,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,467.06,306.79000000000002,696.98250567344701,50.299280720285601,285.5,-128.58999999999901,-34.15,124.432604434399,46.466000000000001,8.7585845595191496E-3]
[575,"Oxygenated benzenoids","Benzaldehyde","C1=CC=C(C=C1)C=O",0,0,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,435.1,237.07,654.03810431106604,45.346846693647997,336.5,-36.86,20.95,"NA",40.171999999999997,"NA"]
[576,"Oxygenated benzenoids","Phenetole","CCOC1=CC=CC=C1",1,1,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,431.74,228.57,640.20713445561296,35.7707012202101,393.5,-104.14,23.889999999999901,144.48371208239899,38.088000000000001,7.4120360494397898E-4]
[577,"Oxygenated benzenoids","4-Methylanisole","CC1=CC=C(C=C1)OC",2,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,436.719999999999,241.09,646.65246297710303,35.137417167931197,393.5,-115.61,14.2599999999999,146.35214880159899,38.75,6.8557776495114403E-4]
[578,"Oxygenated benzenoids","1-Phenylethanol","CC(C1=CC=CC=C1)O",1,0,1,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,501.06,252.16,703.00975190669897,41.356065383939303,388.5,-129.43,-10.3699999999999,142.17176992959901,51.968999999999902,6.7071296386422398E-3]
[579,"Oxygenated benzenoids","2-Phenylethanol ","C1=CC=C(C=C1)CCO",0,2,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,501.49999999999898,267.16000000000003,699.05977227295,40.933798177545398,394.5,-124.149999999999,-7.9299999999999802,142.387014525599,52.356999999999999,6.7548335770719796E-3]
[580,"Oxygenated benzenoids","2,4-Xylenol","CC1=CC(=C(C=C1)O)C",2,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,494.92,330.58,722.31860126123195,43.225653906885803,341.5,-160.69999999999999,-35.36,149.186020298399,49.353999999999999,1.02877752424904E-2]
[581,"Oxygenated benzenoids","Cinnamaldehyde","C1=CC=C(C=C1)C=CC=O",0,0,0,0,0,2,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,485.02,254.53,708.39552838284999,37.869822485207003,428.5,39.08,118.01,142.24694558639999,44.582000000000001,1.4320580148376599E-3]
[582,"Oxygenated benzenoids","4-Propylanisole","CCCC1=CC=C(C=C1)OC",2,2,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,482.479999999999,263.63,686.94179572121004,28.323468741228499,505.5,-156.88999999999999,31.1,192.12210709119901,43.201999999999998,1.06520955701261E-3]
[583,"Oxygenated benzenoids","Guaiacol","COC1=CC=CC=C1O",1,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,489.48,329.02,716.97270885305295,49.1079781312351,303.5,-260.81,-139.15,139.50604359279899,48.875999999999998,1.0295506316479601E-2]
[584,"Oxygenated benzenoids","4-Methylguaiacol","CC1=CC(=C(C=C1)O)OC",2,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,517.34,352.80999999999898,742.14206840505904,42.275361412064697,359.5,-292.92,-140.36000000000001,164.25945945679999,51.763999999999903,1.1914083728250801E-2]
[585,"Oxygenated benzenoids","4-Ethylguaiacol","CCC1=CC(=C(C=C1)O)OC",2,1,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,540.22,364.08,761.07493501376302,37.453800736791102,415.5,-313.56,-131.94,187.1444386016,53.989999999999903,1.47521369862134E-2]
[586,"Amines/nitrogen containing fuels","Methylamine","CN",1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,295.01,184.29,476.144023939774,63.289176474906803,120.5,-10.1799999999999,23.99,50.102688026399903,28.460999999999999,"NA"]
[587,"Amines/nitrogen containing fuels","Ethylamine","CCN",1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,317.89,195.56,499.81823433583799,54.6266297172143,176.5,-30.819999999999901,32.409999999999997,72.987667171200002,30.687000000000001,"NA"]
[588,"Amines/nitrogen containing fuels","Acetonitrile","CC#N",1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,347.44,177.29,541.67923462582496,48.561958989425598,173.5,80.27,99.14,51.770064629599901,30.524000000000001,"NA"]
[589,"Amines/nitrogen containing fuels","n-Propylamine","CCCN",1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,340.77,206.82999999999899,522.87265996954295,47.628096957469502,232.5,-51.459999999999901,40.83,95.872646316000001,32.912999999999997,"NA"]
[590,"Amines/nitrogen containing fuels","Isopropylamine","CC(C)N",2,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,340.33,191.82999999999899,527.03769337717199,48.158398752504802,226.5,-56.739999999999903,38.39,95.657401719999996,32.524999999999999,"NA"]
[591,"Amines/nitrogen containing fuels","n-Butylamine","CCCCN",1,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,363.65,218.1,545.42523812839897,41.893151517055699,288.5,-72.099999999999994,49.25,118.75762546079901,35.138999999999903,"NA"]
[592,"Amines/nitrogen containing fuels","Isobutylamine","CC(C)CN",2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,363.21,203.1,549.47053194423495,42.330389536943599,282.5,-77.38,46.81,118.542380864799,34.750999999999998,"NA"]
[593,"Amines/nitrogen containing fuels","sec-Butylamine ","CCC(C)N",2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,363.21,203.1,549.47053194423495,42.330389536943599,282.5,-77.38,46.81,118.542380864799,34.750999999999998,"NA"]
[594,"Amines/nitrogen containing fuels","tert-Butylamine","CC(C)(C)N",3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,360.41999999999899,220.52,555.03743130118198,42.9428567993142,277.5,-80.849999999999994,52.09,118.43115052559899,33.843000000000004,"NA"]
[595,"Amines/nitrogen containing fuels","Pyrrolidine","C1CCNC1",0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,359.62,255.01,568.71663166417795,53.7491077648111,238.5,-7.26,114.77,81.094943750399906,31.821999999999999,"NA"]
[596,"Amines/nitrogen containing fuels","Pyrrole","C1=CNC=C1",0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,357.94,256.52999999999997,571.698396241772,59.9066414899021,210.5,108.3,174.69,65.760411683199905,32.405999999999999,"NA"]
[597,"Amines/nitrogen containing fuels","Piperidine","C1CCNCC1",0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,386.77,262.76,603.549169353303,48.561958989425598,286.5,-34.059999999999903,111.09,99.327367094400003,34.22,"NA"]
[598,"Amines/nitrogen containing fuels","Pyridine","C1=CC=NC=C1",0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,389.4,231.55,618.76581326826795,54.788486309179099,256.5,134.26,190.31,78.233688195999903,34.548000000000002,"NA"]
[599,"Amines/nitrogen containing fuels","2-Methylpiperidine","CC1CCCCN1",1,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,404.98,269.79000000000002,619.012090147712,40.881469901426598,341.5,-75.040000000000006,111.8,124.4337745448,36.137,"NA"]
[600,"Amines/nitrogen containing fuels","2-Methylpyridine","CC1=CC=CC=N1",1,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,417.26,255.34,645.51120717510901,46.784851439382699,312.5,102.15,189.1,102.98710405999999,37.436,"NA"]
[601,"Amines/nitrogen containing fuels","3-Methylpyridine","CC1=CN=CC=C1",1,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,417.26,255.34,645.51120717510901,46.784851439382699,312.5,102.15,189.1,102.98710405999999,37.436,"NA"]
[602,"Amines/nitrogen containing fuels","4-Methylpyridine","CC1=CC=NC=C1",1,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,417.26,255.34,645.51120717510901,46.784851439382699,312.5,102.15,189.1,102.98710405999999,37.436,"NA"]
[603,"Amines/nitrogen containing fuels","Aniline","C1=CC=C(C=C1)N",0,0,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,436.09,267.06,666.31744170283901,50.585885728507499,292.5,123.15,178.5,105.008560546399,41.866999999999997,"NA"]
[604,"Amines/nitrogen containing fuels","N-methylaniline","CNC1=CC=CC=C1",1,0,0,0,0,0,0,0,0,0,0,0,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,436.61,247.73,651.99021427811203,41.838973505888397,354.5,102.19,209.86,123.98488709519999,39.887999999999998,"NA"]
[605,"Amines/nitrogen containing fuels","Indole","C1=CC=C2C(=C1)C=CN2",0,0,0,0,0,0,0,0,0,0,0,0,0,6,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,473.42,346.83,713.65112611018196,47.825928923017401,356.5,205.34,305.39,116.62211941279899,43.611999999999902,"NA"]
[606,"Amines/nitrogen containing fuels","Quinoline","C1=CC=C2C(=C1)C=CC=N2",0,0,0,0,0,0,0,0,0,0,0,0,0,7,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,504.88,321.85000000000002,757.77968810329503,44.149623072593002,402.5,231.3,321.01,129.09539592559901,45.753999999999998,"NA"]
[607,"Amines/nitrogen containing fuels","Dibenzopyrrole","C1=CC=C2C(=C1)C3=CC=CC=C3N2",0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,588.9,437.13,845.38539869977399,39.0625,502.5,302.38,436.09,167.4838271424,54.817999999999998,"NA"]
[608,"Amines/nitrogen containing fuels","Acridine","C1=CC=C2C(=C1)C=C3C=CC=CC3=N2",0,0,0,0,0,0,0,0,0,0,0,0,0,9,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,620.36,412.15,887.29681341357696,36.333499377425397,548.5,328.34,451.71,179.95710365519901,56.96,"NA"]
[609,"Amines/nitrogen containing fuels","N,N'-Di-sec-butyl-p-phenylenediamine","CCC(C)NC1=CC=C(C=C1)NC(C)CC",4,2,2,0,0,0,0,0,0,0,0,0,0,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,651.04,361.8,854.90574921489997,20.586229953129202,769.5,-10.85,343.68,303.077281951999,61.792000000000002,"NA"]
[610,"Amines/nitrogen containing fuels","Urea","C(=O)(N)N",0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,421.409999999999,317.48,638.432829127795,77.353340001191199,155.5,-68.969999999999899,-38.479999999999997,71.907337866719999,45.847999999999999,"NA"]
[611,"Amines/nitrogen containing fuels","Morpholine","C1COCCN1",0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,390.84,278.06,610.06012941441304,55.032623339115403,251.5,-145.41999999999999,16.55,93.873530299199999,36.503999999999998,"NA"]
[612,"Amines/nitrogen containing fuels","N-nitrosodiphenylamine","C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O",0,0,0,0,0,0,0,0,0,0,0,0,0,10,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,603.35999999999899,"NA",840.97235839990606,33.489797668038399,"NA",81.389999999999901,"NA","NA",57.997999999999998,"NA"]
[613,"Amines/nitrogen containing fuels","Nitromethane","C[N+](=O)[O-]",1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,374.32,244.64,588.15011390930397,58.989950472037599,173.5,-74.729999999999905,-6.9099999999999904,57.390507635999903,34.411000000000001,"NA"]
[614,"Amines/nitrogen containing fuels","Nitroethane","CC[N+](=O)[O-]",1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,397.2,255.91,609.07857375818003,51.166493723917803,229.5,-95.369999999999905,1.51,80.275486780799994,36.637,"NA"]
[615,"Amines/nitrogen containing fuels","1-Nitropropane","CCC[N+](=O)[O-]",1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,420.08,267.18,629.69686889197897,44.802144768274303,285.5,-116.01,9.93,103.160465925599,38.863,"NA"]