!#=========================================================================================================================================================# !# OXIDATION OF 2-METHYLFURAN AND 2-METHYLFURAN/N-HEPTANE BLENDS: AN EXPERIMENTAL AND MODELING STUDY # !# RUPALI TRIPATHI, ULTAN BURKE, AJOY K. RAMALINGAM, CHANGYOUL LEE, ALEXANDER C. DAVIS, LIMING CAI, # !# HATEM SELIM, RAVI X. FERNANDES, K. ALEXANDER HEUFER, S. M. SARATHY, H. PITSCH # !#=========================================================================================================================================================# !!2-MF MECHANISM (FUEL NAME IS MF2 IN THE MECHANISM) ELEMENTS N H O C AR HE END SPECIES N2 H O2 O OH H2 H2O CO2 HO2 H2O2 CO HCO C CH T-CH2 CH3 CH2O HCCO C2H CH2CO C2H2 S-CH2 AR CH3OH CH2OH CH3O CH4 CH3O2 C2H3 C2H4 C2H5 HCCOH CH2CHO CH3CHO H2C2 C2H5O N-C3H7 C2H6 C3H8 C3H6 C3H3 P-C3H4 A-C3H4 S-C3H5 N-C4H3 C2H3CHO A-C3H5 C2O C4H4 C3H2 C3H2O C4H2 I-C4H3 T-C3H5 C3H5O C4H C8H2 C6H2 C4H6 N-C4H5 I-C4H5 A1 C5H4CH2 A1- A1C2H2 A1C2H3 A1C2H A2CHO A2O OC6H4O A1C2H* A1C2H3* A2- A2 A2* A2C2H2A A2C2H2B A2C2HA A2C2HB A2C2HA* A2C2HB* A2R5 A2R5- A2R5C2H2 A2R5C2H A2R5C2H* P2 P2- A3- A3 A3* A3R5- A3R5 A4 A4- A4R5 FLTN C5H6 C5H5 T-C5H5O C5H4O S-C5H5O C9H8 C9H7 A1CH2 C9H6O O-C6H4 A1CH3 A1OH HOA1CH3 OA1CH3 A1CH2O A1CH2OH A1CHO A1O A1CH3* A1C2H4 A1C2H5 C8H9O2 C8H8OOH OC8H7OOH A1CH3CH3 A1CH3CH2 A1CH3CHO A2CH3 A1CHOCH2 A1CHOCHO A2OH A2CH2 A2CH2O HE ! !!!!!!NHEPTANE SPECIES!!!!!!!! NC7H16 C7H132-5 C7H15O-2 C7H14OOH3-7 C7H14OOH2-5O2 NC7KET21 C7O57-1OOH C7H15-1 C7H132-6 C7H15O-3 C7H15O2H-1 C7H14OOH2-6O2 NC7KET23 C7O35-2OOH C7H15-2 C7H132-7 C7H15O-4 C7H15O2H-2 C7H14OOH3-5O2 NC7KET34 C7O57-2OOH C7H15-3 C7H133-1 C7H14OOH1-2 C7H15O2H-3 C7H14OOH3-6O2 NC7KET43 C7O46-2OOH C7H15-4 C7H133-5 C7H14OOH2-3 C7H14O1-2 C7H14OOH3-7O2 C7POOH15-7 C7O46-3OOH C5H11-1 C7H133-6 C7H14OOH3-2 C7H14O2-3 C7H14OOH4-2O2 C7POOH25-7 C7H14OOH1-2O2 C6H13-1 C7H133-7 C7H14OOH3-4 C7H14O3-4 NC7KET12 C7POOH14-2 C7POOH12-4 C7H14-1 C7H13O1-3 C7H14OOH4-3 C7H14O1-3 NC7KET15 C7POOH14-6 C7H14OOH2-1O2 C6H12-1 C7H13O2-4 C7H14OOH4-1 C7H14O2-4 NC7KET13 C7POOH15-3 C7POOH12-3 C7H14-2 C7H13O3-5 C7H14OOH3-1 C7H14O3-5 NC7KET14 C7POOH25-3 C7H14OOH2-3O2 C7H14-3 C5H81-3 C7H14OOH1-4 C7H14O1-4 NC7KET24 C7POOH26-4 C7POOH23-1 C5H10-1 C5H91-5 C7H14OOH3-6 C7H14O2-5 NC7KET35 C7POOH25-4 C7POOH23-5 C7H131-3 C5H92-5 C7H14OOH2-5 C7H14O1-5 NC7KET41 C7POOH14-3 C7H14OOH3-2O2 C7H131-4 C5H91-1 C7H14OOH2-1 C7H14O2-6 NC7KET42 C7H131-4OOH C7POOH23-4 C7H131-5 C5H91-3 C7H14OOH3-5 C7H14OOH3-1O2 NC7KET26 C7H132-5OOH C7H14OOH3-4O2 C7H131-6 C7H15O2-1 C7H14OOH2-4 C7H14OOH4-1O2 NC7KET37 C7H133-6OOH C7POOH34-2 C7H131-7 C7H15O2-2 C7H14OOH1-3 C7H14OOH1-3O2 NC7KET31 C7H133-1OOH C7POOH34-6 C7H132-4 C7H15O2-3 C7H14OOH4-2 C7H14OOH1-4O2 NC7KET32 C7O24-1OOH C7H14OOH4-3O2 C7H132-1OOH C7H15O2-4 C7H14OOH1-5 C7H14OOH1-5O2 NC7KET25 C7O46-1OOH C7POOH34-1 C7H131-3OOH C7H15O-1 C7H14OOH2-6 C7H14OOH2-4O2 NC7KET36 C7O35-1OOH C7POOH34-5 C7H133-2OOH C7H132-4OOH C7H133-5OOH C7O13-2OOH C7O24-3OOH C7O13-4OOH C7O35-4OOH C7H15O2H-4 ! !!!!!!C5 AND C6 MECHANISM!!!!!!!! N-C5H11CHO C6H101OOH5-3 C6H13O-1 C2H5COC2H3 C5H11O2-3 C5H10OOH3-1O2 C6H13O-3 C6H12O2-4 N-C5H11CO C6H101OOH6-3 C6H13-3 N-C4H9CO C5H11O2H-3 C5H10OOH3-2O2 C6H112-4 C6H12O2-5 C6H111-3 C6H101-3 C5H10O1-3 P-C2H4COC2H3 C5H10OOH1-5 NC5KET12 C6H112-5 C6H12O3-4 C5H81-4 C6H101OOH4-3 C5H10O1-4 N-C3H7COCH3 C5H10OOH2-1 NC5KET14 C6H112-6 C6H12OOH1-2O2 C5H10-2 C6H101-4 C5H10OH-1 C2H5COC2H5 C5H10OOH2-3 NC5KET15 C6H113-1 C6H12OOH1-4O2 C5H9O1-3 C6H101-5 C5H11O2-1 C4H8CHO-1 C5H10OOH2-4 NC5KET21 C6H11O2-4 C6H12OOH1-5O2 C5H92-4 C6H111-5 C5H10OOH1-2 C4H8CHO-2 C5H10OOH2-5 NC5KET23 C6H12OOH1-5 C6H12OOH2-1O2 C5H91-4 C6H11O1-3 C5H10OOH1-3 C4H8CHO-3 C5H10OOH3-1 NC5KET24 C6H12OOH2-1 C6H12OOH2-3O2 C6H12-2 C6H111-6 C5H10OOH1-4 C4H8CHO-4 C5H10OOH3-2 NC5KET25 C6H12OOH2-3 C6H12OOH2-4O2 C5H11-2 C6H112O2-1 C5H11O2H-1 C3H6COCH3-2 C5H10O1-2 NC5KET31 C6H12OOH2-4 C6H12OOH2-5O2 C5H11O-1 C6H111O2-3 NC5KET13 VTHF C5H10O1-5 NC5KET32 C6H12OOH2-5 C6H12OOH2-6O2 C6H13O2-1 C6H111O2-5 O2C5H10OH-1 NC3H7COC2H4P C5H10O2-3 C5H10OH-2 C6H12OOH2-6 C6H12OOH3-1O2 C6H12OOH1-3 C6H111O2-6 C5H10OOH1-3O2 A-C3H5CHO C5H10O2-4 O2C5H10OH-2 C6H12OOH3-1 C6H12OOH3-2O2 C6H12OOH1-4 C6H111-4 MVOX N-C5H12 C5H10OOH1-2O2 N-C6H14 C6H12OOH3-2 C6H12OOH3-4O2 NC6KET13 C6H111O2H-4 N-C4H9CHO C5H11-3 C5H10OOH1-4O2 C6H13O2H-1 C6H12OOH3-4 C6H12OOH3-5O2 C6H12OOH1-3O2 C6H111O2-4 C3H6COCH3-1 C5H9O2-4 C5H10OOH1-5O2 C6H13O2-2 C6H12OOH3-5 C6H12OOH3-6O2 C6H12O1-3 C6H12OH-1 N-C4H9COCH2 C5H11O-2 C5H10OOH2-1O2 C6H13O2H-2 C6H12OOH3-6 NC6KET12 C6H12O1-4 C6H12OOH1-2 C2H5COC2H4P C5H11O-3 C5H10OOH2-3O2 C6H13O2-3 C6H12O1-2 NC6KET14 O2C6H12OH-1 C6H12-3 C3H6COC2H5-1 C5H11O2-2 C5H10OOH2-4O2 C6H13O2H-3 C6H12O1-5 NC6KET15 C6H101OOH3-5 C6H13-2 N-C3H7COCH2 C5H11O2H-2 C5H10OOH2-5O2 C6H13O-2 C6H12O2-3 NC6KET21 NC6KET23 NC6KET36 C2H5COC2H4S C6H101OOH3-4 C6H102OOH4-5 ETES1 C6H101OOH4-6O2 C6H102OOH4-6O2 NC6KET24 C6H12OH-2 S-C2H4COC2H3 C6H101OOH3-6 C6H102OOH4-6 MVO- C6H101OOH5-3O2 C6H102OOH5-4O2 NC6KET25 O2C6H12OH-2 C6H113O2-2 C6H101OOH4-5 C6H102OOH5-4 EDHF C6H101OOH5-4O2 C6H102OOH5-6O2 NC6KET26 C6H12OH-3 C6H112O2-4 C6H101OOH4-6 C6H102OOH5-6 C6H101OOH3-4O2 C6H101OOH5-6O2 C6H102OOH6-4O2 NC6KET31 O2C6H12OH-3 C6H112O2-5 C6H101OOH5-4 C6H102OOH6-4 C6H101OOH3-5O2 C6H101OOH6-3O2 C6H102OOH6-5O2 NC6KET32 A-C3H5CO C6H112O2-6 C6H101OOH5-6 C6H102OOH6-5 C6H101OOH3-6O2 C6H101OOH6-4O2 C6H103OOH2-1O2 NC6KET34 C2H3CHCHO C6H113O2-1 C6H101OOH6-4 C6H103OOH1-2 C6H101OOH4-3O2 C6H101OOH6-5O2 C6H103OOH1-2O2 NC6KET35 C3H6COCH3-3 C6H102-4 C6H101OOH6-5 C6H103OOH2-1 C6H101OOH4-5O2 C6H102OOH4-5O2 NC6D1KET34 NC6D1KET35 NC6D1KET45 NC6D1KET54 NC6D1KET64 NC6D2KET46 NC6D2KET64 NC6D3KET12 C6H111O2H-6 NC6D1KET36 NC6D1KET46 NC6D1KET56 NC6D1KET65 NC6D2KET54 NC6D2KET65 C4H7CHO1-4 C6H112O2H-5 NC6D1KET43 NC6D1KET53 NC6D1KET63 NC6D2KET45 NC6D2KET56 NC6D3KET21 C6H111O2H-5 C6H112O2H-6 C6H113O2H-2 C6H112O2H-4 C6H113O2H-1 C2H3COC3H7 ! ! C4H10 P-C4H9O2 C4H8OH-1O2 C4H8OOH1-2 C4H8OOH2-4O2 CH3CHCO I-C4H9O I-O2C4H8OH P-C4H9 P-C4H9O2H C4H8OH-2O2 C4H8OOH1-3 NC4KET12 N-C3H7CO T-C4H9O IC4H8O2H-I S-C4H9 I-C3H7 C2H5CHO C4H8OOH1-4 NC4KET13 C3H6CHO-1 I-C4H8 TC4H8O2H-I C2H5OH S-C4H9O2 C4H72-2 C4H8OOH2-1 NC4KET14 C3H6CHO-2 I-C4H7 IC4H8O2H-T CH3CO3 S-C4H9O2H C4H7O C4H8OOH2-3 NC4KET21 C3H6CHO-3 I-C4H7O IC4H8OOH-IO2 CH3CO3H C4H8-1 I-C3H7O C4H8OOH2-4 NC4KET23 C2H5CHCO C-C4H8O TC4H8OOH-IO2 O2CHO C4H8-2 N-C3H7O C4H8OOH1-1 NC4KET24 S-C3H5CHO P-C2H4OH IC4H8OOH-TO2 HO2CHO C4H71-3 C4H8O1-3 N-C3H7CHO CH2CH2CHO S-C3H5CO S-C2H4OH IC4KETII CH3O2H C4H71-1 C4H8OOH2-2 CH3COCH2 I-C4H10 I-C3H7CHO IC4KETIT C2H5O2 C4H71-2 CH3CO C2H5COCH3 CH2CH2COCH3 T-C4H9 CH3COCH3 TIC4H7Q2-I C2H5O2H C4H71-4 P-C4H9O C4H8OOH1-2O2 CH3CHCOCH3 I-C4H9 I-C4H8O I-C4H7OOH N-C3H7O2 C4H8O1-2 S-C4H9O C4H8OOH1-3O2 C2H5COCH2 I-C4H9O2 I-C3H6CHO IIC4H7Q2-I N-C3H7O2H C4H8O2-3 CH3CO2 C4H8OOH1-4O2 CH3CHOOCOCH3 I-C4H9O2H T-C3H6CHO IIC4H7Q2-T I-C3H7O2 P-C4H8OH C2H5CO C4H8OOH2-1O2 CH2CHOOHCOCH3 T-C4H9O2 I-C3H7CO A-C3H5OOH I-C3H7O2H S-C4H8OH C2H3CO C4H8OOH2-3O2 T-C4H9O2H I-C4H8OH CH2O2H I-C3H6CO T-C3H6OCHO I-C3H5O2HCHO CH2CCH2OH C3H6OOH2-1 C3H6OOH1-2O2 C3KET21 CH3OCHO I-C3H5CHO T-C3H6OHCHO T-C3H6O2HCO C3H5OH C3H6OOH2-2 C3H6OOH1-3O2 C3H51-2J3OOH OCHO I-C4H6OH T-C3H6OH T-C4H8CHO C2H3OOH C3H6O1-2 C3H6OOH2-1O2 C3H52-1J3OOH CH3OCO I-C4H7OH I-C3H5OH O2C4H8CHO C3H6OOH1-2 C3H6O1-3 C3KET12 C3H6OH CH2OCHO I-C3H5CO T-C3H6O2CHO O2HC4H8CO C3H6OOH1-3 C2H3OOH C3KET13 HOC3H6O2 CH3COCH2O2 CH3COCH2O2H CH3OCH2 HOCHO O2CH2OCH2O2H HOCH2OCO O2C2H4OH OCH2O2H CH3COCH2O CH3OCH2O2 CH3OCH2O HO2CH2OCHO HOCH2O C2H4O2H HOCH2O2 CH3OCH3 CH3OCH2O2H CH2OCH2O2H OCH2OCHO C2H4O1-2 C2H3O1-2 HOCH2O2H ! ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!MF2 AND FURAN MECH!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! MF2 P134TE1O MF25OJ MF23H P3E1O4J-C2 CH2CHCH2CHO P23DE1O-T P14DE1O3J-C1 MF23J MF22H P4E2O5J-C1 P3E1O4J-C3 C5H8O C4H6-1 P24DE1O1J P23DE1O4J P3E1O2J-C1 P4E2O5J-C2 P3E1O1J-C1 C5H6O C4H612 P14DE1O3J-C2 CHCCHCH3 P3E1O2J-C2 P4E2O5J-C3 MF25H THF-2J P34DE2O-T CPE21O3J MF24J P3E1O2J-C3 P4E2O1J-C1 P4E2O3J-C1 THF-3J MF2ACAR5 MF22OJ P34DE2O5J P3E1O2J-C4 P4E2O1J-C2 P4E2O3J-C2 THF F2J P23DE1O5OH CHCCHCO P3E1O2J-T1 CYC-C5H8O2J P3E2O1J-C1 MJVK MF22J B1Y4OH MF25J P4E1O3J-C1 P4E1O1J P3E2O1J-C2 MVJK-P P34DE1O2J-C1 P34DE2O1OH P13DE1O4J P4E1O3J-C2 MF24H CH2CHCHCO MVJK-S P34DE1O2J-C2 OHCH2CJO P3E25O5J P2E1O1J P3E1O4J-C1 C5H73JO12 CH2CHCH2CO P3E1O1J-C2 MVK B2E14O1J MF25OH4J C4H5O-3 B3E2OJ P3E1O1J-C3 MF22OH3J P3E25O CHCHCHO P4E2O5OH3J CHCHCHCO CHCCH2CH2 F2CJO F2OH F2OJ P3E25O1J P25O4J CHCCHCHO CH2CHCCO P23DE15O P3E1O4OH2J B23DE1O4OH P3E15O1J F3J F23H CH2CCHCO CHCCH2CHO P14O3J CHCCH2OH CH2CHCHCHO C4H5O-2 F25H P3E1O2OH4J CH2CH2CHCO E2F2J-A H45DE3O H145TE3O CH3CHCHCHO P3E1O2OJ E2F E2F2J-P H23DE1O V2F H235TE1O HOCO OC5H7O MF22OOJ P4E2O3OJ OC4H6O O2CCHOOJ F2CHO FURAN OC4H5O MF24OH5J MF23OH2J P4E2O3OH5J C5H73JO12 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!MF2 LOW TEMP TRIPATHI ITV.!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! MF25OH4P2 MF25O4HP2 MF22OH3P2 MF22OH5P2 B1A2E1JMOATE B1A2EMOATE CC*(OJ)CCHO CCOCJCHO COCHCHO COCHCO CCOOC*CJ CH3COOCHO CJCCOCH3 Z3OPA Z3OPA1J P24DE4OH1O1J Z4OPE Z4OPE1J MF22O5HP2 MF22OH3Q1J P4E4OH3Q1O2J B13DE3OH1J MF22Q5OJ MF25OH2Q1J P24DE4Q1OH1OJ P24DE4Q1O P24DE4Q1O1J B13DE3Q1J MF25OH1E MF25OH1E1J MF25OH1E3J MF25OH1E4J MF25OH1E5J MF25OJ1E P2E4Y1O P2E4Y1OJ B1E3Y1J MF25OH2P2 P24DE4OH1O ! HOOCCY(C*CC*CO) OHCCY(CC*CCJO) CH3OCHCOCH3 CH3(CO)CHO C4H6-2 CHCHCH2CHO C3H2O2KAZ C*Y(CC(OOH)C*CO) OHCC*CC*COJ CH3O2CHCOCH3 C2H3OH C4H5-2 CHCHCHCHOH CYC3H5(CHO) C*CY(CC(OJ)C*CO) MF25OJ OCH2CH2COCH3 CH2CCO CH2CCHCHO CH2CCCHO TC4H4 C*Y(CC*CC(OOH)O) CH3CHCCHCO O2CH2CH2COCH3 CH2CCHO HCOCHCHCHOH HCOCHCHCHO HCOCH2CHCHO C*CY(CC*CC(OJ)O) C5H6CHO CH3(CO)C2H2-PO SP(COO)C(CJVO) C5H7CO C5H8 HMFURAN HMFURAN-S CH3CHCHCO ! END ! REACTIONS !#==========================================================================# !# C0-C4 BASE MECH ITV # !#==========================================================================# H+O2<=>O+OH 1.040E+14 0.000 15286.09 O+H2<=>H+OH 3.818E+12 0.000 7947.90 DUPLICATE O+H2<=>H+OH 8.792E+14 0.000 19169.93 DUPLICATE H2+OH<=>H2O+H 2.160E+08 1.510 3429.97 2OH<=>O+H2O 3.340E+04 2.420 -1929.97 H2+M<=>2H+M 4.577E+19 -1.400 104380.02 H2/2.50/ H2O/12.00/ AR/0.00/ HE/0.00/ CO/1.90/ CO2/3.80/ H2+AR<=>2H+AR 5.840E+18 -1.100 104380.02 H2+HE<=>2H+HE 5.840E+18 -1.100 104380.02 2O+M<=>O2+M 6.165E+15 -0.500 0.00 H2/2.50/ H2O/12.00/ AR/0.00/ HE/0.00/ CO/1.90/ CO2/3.80/ 2O+AR<=>O2+AR 1.886E+13 0.000 -1788.00 2O+HE<=>O2+HE 1.886E+13 0.000 -1788.00 O+H+M<=>OH+M 4.714E+18 -1.000 0.00 H2/2.50/ H2O/12.00/ AR/0.75/ HE/0.75/ CO/1.90/ CO2/3.80/ H2O+M<=>H+OH+M 6.064E+27 -3.322 120789.91 N2/2.00/ O2/1.50/ H2/3.00/ H2O/0.00/ HE/1.10/ CO/1.90/ CO2/3.80/ 2H2O<=>H+OH+H2O 1.006E+26 -2.440 120179.97 H+O2(+M)<=>HO2(+M) 4.651E+12 0.440 0.00 O2/0.78/ H2/2.00/ H2O/14.00/ AR/0.67/ HE/0.80/ CO/1.90/ CO2/3.80/ LOW / 6.366E+20 -1.720 524.86 / ! FCCHECK/ 0.5 1E-30 0.5 1E+30 0 0 TROE/ 0.5 1E-30 1E+30 / HO2+H<=>H2+O2 2.750E+06 2.090 -1451.00 HO2+H<=>2OH 7.079E+13 0.000 294.93 HO2+O<=>O2+OH 2.850E+10 1.000 -723.95 HO2+OH<=>H2O+O2 2.890E+13 0.000 -496.89 2HO2<=>H2O2+O2 4.200E+14 0.000 11982.07 DUPLICATE 2HO2<=>H2O2+O2 1.300E+11 0.000 -1629.30 DUPLICATE H2O2(+M)<=>2OH(+M) 2.000E+12 0.900 48749.04 N2/1.50/ O2/1.20/ H2/3.70/ H2O/7.50/ HE/0.65/ H2O2/7.70/ CO/2.80/ CO2/1.60/ LOW / 2.490E+24 -2.300 48750.00 / ! FCCHECK/ 0.57 1E-30 0.43 1E+30 0 0 TROE/ 0.43 1E-30 1E+30 / H2O2+H<=>H2O+OH 2.410E+13 0.000 3969.89 H2O2+H<=>HO2+H2 4.820E+13 0.000 7950.05 H2O2+O<=>OH+HO2 9.550E+06 2.000 3969.89 H2O2+OH<=>HO2+H2O 1.740E+12 0.000 318.12 DUPLICATE H2O2+OH<=>HO2+H2O 7.590E+13 0.000 7270.08 DUPLICATE CO+O(+M)<=>CO2(+M) 1.800E+10 0.000 2385.28 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ LOW / 1.550E+24 -2.790 4192.16 / ! FCCHECK/ 0 0 0 0 1 0 TROE/ 1 1.00 10000000.00 10000000.00 / CO+OH<=>CO2+H 7.046E+04 2.053 -355.64 DUPLICATE CO+OH<=>CO2+H 5.757E+12 -0.664 331.74 DUPLICATE CO+O2<=>CO2+O 1.050E+12 0.000 47700.05 CO+HO2<=>CO2+OH 1.570E+05 2.180 17942.64 HCO+H<=>CO+H2 1.200E+14 0.000 0.00 HCO+O<=>CO+OH 3.000E+13 0.000 0.00 HCO+O<=>CO2+H 3.000E+13 0.000 0.00 HCO+OH<=>CO+H2O 3.020E+13 0.000 0.00 HCO+M<=>CO+H+M 4.748E+11 0.659 14873.80 H2/2.00/ H2O/0.00/ CO/1.75/ CO2/3.60/ HCO+O2<=>CO+HO2 7.580E+12 0.000 409.89 C+OH<=>CO+H 5.000E+13 0.000 0.00 C+O2<=>CO+O 5.800E+13 0.000 576.00 CH+H<=>C+H2 1.650E+14 0.000 0.00 CH+O<=>CO+H 5.700E+13 0.000 0.00 CH+OH<=>HCO+H 3.000E+13 0.000 0.00 CH+H2<=>T-CH2+H 1.080E+14 0.000 3109.46 CH+H2(+M)<=>CH3(+M) 1.970E+12 0.430 -370.46 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 4.820E+25 -2.800 590.34 / TROE/ 0.578 122 2535 9365 / CH+H2O<=>CH2O+H 5.710E+12 0.000 -755.26 CH+O2<=>HCO+O 6.710E+13 0.000 0.00 CH+CO(+M)<=>HCCO(+M) 5.000E+13 0.000 0.00 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 2.690E+28 -3.740 1935.95 / TROE/ 0.5757 237 1652 5069 / CH+CO2<=>HCO+CO 1.900E+14 0.000 15791.11 CO+H2(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.86 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 5.070E+27 -3.420 84349.90 / TROE/ 0.932 197 1540 10300 / HCO+H(+M)<=>CH2O(+M) 1.090E+12 0.480 -260.52 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 2.470E+24 -2.570 425.43 / TROE/ 0.7824 271 2755 6570 / T-CH2+H(+M)<=>CH3(+M) 6.000E+14 0.000 0.00 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 1.040E+26 -2.760 1598.95 / TROE/ 0.562 91 5836 8552 / T-CH2+O<=>HCO+H 8.000E+13 0.000 0.00 T-CH2+OH<=>CH2O+H 2.000E+13 0.000 0.00 T-CH2+OH<=>CH+H2O 1.130E+07 2.000 2999.52 T-CH2+H2<=>H+CH3 5.000E+05 2.000 7229.92 T-CH2+O2=>CO2+2H 5.800E+12 0.000 1500.96 T-CH2+O2<=>CH2O+O 2.400E+12 0.000 1500.96 T-CH2+O2=>OH+H+CO 5.000E+12 0.000 1500.96 T-CH2+HO2<=>CH2O+OH 2.000E+13 0.000 0.00 T-CH2+C<=>C2H+H 5.000E+13 0.000 0.00 T-CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 0.500 4510.04 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 2.690E+33 -5.110 7096.08 / TROE/ 0.5907 275 1226 5185 / T-CH2+CH<=>C2H2+H 4.000E+13 0.000 0.00 2T-CH2<=>C2H2+H2 1.600E+15 0.000 11943.12 2T-CH2=>C2H2+2H 2.000E+14 0.000 10989.48 S-CH2+N2<=>T-CH2+N2 1.500E+13 0.000 599.90 S-CH2+AR<=>T-CH2+AR 9.000E+12 0.000 599.90 S-CH2+H<=>CH+H2 3.000E+13 0.000 0.00 S-CH2+O<=>CO+H2 1.500E+13 0.000 0.00 S-CH2+O<=>HCO+H 1.500E+13 0.000 0.00 S-CH2+OH<=>CH2O+H 3.000E+13 0.000 0.00 S-CH2+H2<=>CH3+H 7.000E+13 0.000 0.00 S-CH2+O2<=>H+OH+CO 2.800E+13 0.000 0.00 S-CH2+O2<=>CO+H2O 1.200E+13 0.000 0.00 S-CH2+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1144.84 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 1.880E+38 -6.360 5040.63 / TROE/ 0.6027 208 3922 10180 / S-CH2+H2O<=>T-CH2+H2O 3.000E+13 0.000 0.00 S-CH2+H2O=>H2+CH2O 6.820E+10 0.250 -934.51 S-CH2+CO<=>T-CH2+CO 9.000E+12 0.000 0.00 S-CH2+CO2<=>T-CH2+CO2 7.000E+12 0.000 0.00 S-CH2+CO2<=>CH2O+CO 1.400E+13 0.000 0.00 CH2O+H(+M)<=>CH2OH(+M) 5.400E+11 0.450 3599.43 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 1.270E+32 -4.820 6529.64 / TROE/ 0.7187 103 1291 4160 / CH2O+H(+M)<=>CH3O(+M) 5.400E+11 0.450 2600.38 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 2.200E+30 -4.800 5559.27 / TROE/ 0.758 94 1555 4200 / CH2O+H<=>HCO+H2 5.740E+07 1.900 2741.40 CH2O+O<=>HCO+OH 3.900E+13 0.000 3539.67 CH2O+OH<=>HCO+H2O 3.430E+09 1.180 -446.94 CH2O+O2<=>HCO+HO2 1.000E+14 0.000 40000.00 CH2O+HO2<=>HCO+H2O2 5.600E+06 2.000 12000.48 CH2O+CH<=>CH2CO+H 9.460E+13 0.000 -516.25 CH3+H(+M)<=>CH4(+M) 6.920E+13 0.180 0.00 H2/2.00/ H2O/6.00/ AR/0.70/ CO/1.50/ CO2/2.00/ CH4/3.00/ C2H6/3.00/ LOW / 3.470E+38 -6.300 5074.09 / TROE/ 0.783 74 2941 6964 / CH3+O<=>CH2O+H 5.060E+13 0.000 0.00 CH3+O=>H+H2+CO 3.370E+13 0.000 0.00 CH3+OH(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1331.26 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 4.000E+36 -5.920 3140.54 / TROE/ 0.412 195 5900 6394 / CH3+OH<=>T-CH2+H2O 5.600E+07 1.600 5420.65 CH3+OH=>H2+CH2O 8.000E+09 0.000 -1754.30 CH3+OH<=>S-CH2+H2O 6.440E+17 -1.340 1417.30 CH3+O2<=>CH3O+O 1.380E+13 0.000 30521.03 CH3+O2<=>CH2O+OH 5.870E+11 0.000 13840.82 CH3+O2(+M)<=>CH3O2(+M) 1.010E+08 1.630 0.00 LOW / 3.820E+31 -4.890 3432.12 / TROE/ 0.045 880.1 2.5E+09 1.786E+09 / CH3O2+CH3<=>2CH3O 1.000E+13 0.000 -1199.81 2CH3O2=>2CH3O+O2 1.400E+16 -1.610 1859.46 CH3O2+HO2=>CH3O+OH+O2 2.470E+11 0.000 -1570.27 CH3O2+CH2O=>CH3O+OH+HCO 1.990E+12 0.000 11670.65 CH3+HO2<=>CH3O+OH 1.000E+13 0.000 0.00 CH3+HO2<=>CH4+O2 3.610E+12 0.000 0.00 CH3+H2O2<=>CH4+HO2 2.450E+04 2.470 5179.25 CH3+C<=>C2H2+H 5.000E+13 0.000 0.00 CH3+CH<=>C2H3+H 3.000E+13 0.000 0.00 CH3+HCO<=>CH4+CO 2.650E+13 0.000 0.00 CH3+CH2O<=>CH4+HCO 3.320E+03 2.810 5860.42 CH3+T-CH2<=>C2H4+H 1.000E+14 0.000 0.00 CH3+S-CH2<=>C2H4+H 1.200E+13 0.000 -571.22 2CH3<=>C2H5+H 6.840E+12 0.100 10599.90 CH3O+H(+M)<=>CH3OH(+M) 2.430E+12 0.520 50.19 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 4.660E+41 -7.440 14079.83 / TROE/ 0.7 100 90000 10000 / CH3O+H<=>CH2OH+H 4.150E+07 1.630 1924.00 CH3O+H<=>CH2O+H2 2.000E+13 0.000 0.00 CH3O+H<=>CH3+OH 1.500E+12 0.500 -109.94 CH3O+H<=>S-CH2+H2O 2.620E+14 -0.230 1070.75 CH3O+O<=>CH2O+OH 1.000E+13 0.000 0.00 CH3O+OH<=>CH2O+H2O 5.000E+12 0.000 0.00 CH3O+O2<=>CH2O+HO2 4.280E-13 7.600 -3530.11 CH2OH+H(+M)<=>CH3OH(+M) 1.060E+12 0.500 86.04 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 4.360E+31 -4.650 5081.26 / TROE/ 0.6 100 9000 10000 / CH2OH+H<=>CH2O+H2 2.000E+13 0.000 0.00 CH2OH+H<=>CH3+OH 1.650E+11 0.650 -284.42 CH2OH+H<=>S-CH2+H2O 3.280E+13 -0.090 609.46 CH2OH+O<=>CH2O+OH 1.000E+13 0.000 0.00 CH2OH+OH<=>CH2O+H2O 5.000E+12 0.000 0.00 CH2OH+O2<=>CH2O+HO2 1.800E+13 0.000 901.05 CH4+H<=>CH3+H2 6.600E+08 1.620 10841.30 CH4+O<=>CH3+OH 1.020E+09 1.500 8599.43 CH4+OH<=>CH3+H2O 1.000E+08 1.600 3119.02 CH4+CH<=>C2H4+H 6.000E+13 0.000 0.00 CH4+T-CH2<=>2CH3 2.460E+06 2.000 8269.60 CH4+S-CH2<=>2CH3 1.600E+13 0.000 -571.22 CH3OH+H<=>CH2OH+H2 1.700E+07 2.100 4870.94 CH3OH+H<=>CH3O+H2 4.200E+06 2.100 4870.94 CH3OH+O<=>CH2OH+OH 3.880E+05 2.500 3099.90 CH3OH+O<=>CH3O+OH 1.300E+05 2.500 5000.00 CH3OH+OH<=>CH2OH+H2O 1.440E+06 2.000 -841.30 CH3OH+OH<=>CH3O+H2O 6.300E+06 2.000 1500.96 CH3OH+CH3<=>CH2OH+CH4 3.000E+07 1.500 9940.25 CH3OH+CH3<=>CH3O+CH4 1.000E+07 1.500 9940.25 C2H+H(+M)<=>C2H2(+M) 1.000E+17 -1.000 0.00 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 2.600E+33 -4.800 1900.10 / TROE/ 0.6464 132 1315 5566 / C2H+O<=>CH+CO 5.000E+13 0.000 0.00 C2H+OH<=>H+HCCO 2.000E+13 0.000 0.00 C2H+O2<=>HCO+CO 1.000E+13 0.000 -755.26 C2H+H2<=>C2H2+H 3.310E+06 2.260 901.05 HCCO+H<=>S-CH2+CO 1.000E+14 0.000 0.00 HCCO+O<=>H+2CO 1.000E+14 0.000 0.00 HCCO+O2<=>OH+2CO 4.200E+10 0.000 853.25 HCCO+CH<=>C2H2+CO 5.000E+13 0.000 0.00 HCCO+T-CH2<=>C2H3+CO 3.000E+13 0.000 0.00 2HCCO<=>C2H2+2CO 1.000E+13 0.000 0.00 C2H2+H(+M)<=>C2H3(+M) 1.710E+10 1.270 2707.93 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 6.340E+31 -4.660 3781.07 / ! FCCHECK/ 0.2122 -10212 0 1 0 1 TROE/ 0.2122 1.00 -10212 / C2H2+O<=>HCCO+H 8.100E+06 2.000 1900.10 C2H2+O<=>T-CH2+CO 1.250E+07 2.000 1900.10 C2H+OH<=>C2H2+O 1.810E+13 0.000 0.00 C2H2+OH<=>C2H+H2O 2.630E+06 2.140 17060.23 C2H2+OH<=>HCCOH+H 2.410E+06 2.000 12712.72 C2H2+OH<=>CH2CO+H 7.530E+06 1.550 2105.64 C2H2+OH<=>CH3+CO 1.280E+09 0.730 2578.87 CH2CO+H<=>HCCO+H2 5.000E+13 0.000 7999.52 CH2CO+H<=>CH3+CO 1.500E+09 1.380 614.24 CH2CO+O<=>HCCO+OH 1.000E+13 0.000 7999.52 CH2CO+O<=>T-CH2+CO2 1.750E+12 0.000 1350.38 CH2CO+OH<=>HCCO+H2O 7.500E+12 0.000 2000.48 HCCOH+H<=>CH2CO+H 1.000E+13 0.000 0.00 C2H3+H(+M)<=>C2H4(+M) 6.080E+12 0.270 279.64 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 1.400E+30 -3.860 3319.79 / TROE/ 0.782 207.5 2663 6095 / C2H3+H<=>C2H2+H2 3.000E+13 0.000 0.00 C2H3+O<=>CH2CHO 1.030E+13 0.210 -427.82 C2H3+OH<=>C2H2+H2O 5.000E+12 0.000 0.00 C2H3+O2<=>C2H2+HO2 1.340E+06 1.610 -384.80 C2H3+O2<=>CH2CHO+O 3.030E+11 0.290 11.95 C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.77 CH2CHO<=>CH2CO+H 1.320E+34 -6.570 49457.46 CH2CHO<=>CH3+CO 6.510E+34 -6.870 47194.07 CH2CHO+O<=>CH2O+HCO 3.170E+13 0.030 -394.36 CH2CHO+O2=>OH+CO+CH2O 1.57E+11 0.000 0.00 CH2CHO+O2=>OH+2HCO 2.350E+10 0.000 0.00 CH2CHO+H<=>CH3+HCO 2.200E+13 0.000 0.00 CH2CHO+H<=>CH2CO+H2 1.100E+13 0.000 0.00 CH2CHO+OH<=>H2O+CH2CO 1.200E+13 0.000 0.00 CH2CHO+OH<=>HCO+CH2OH 3.010E+13 0.000 0.00 CH3+HCO<=>CH3CHO 5.000E+13 0.000 0.00 CH3CHO+O<=>CH2CHO+OH 2.920E+12 0.000 1809.27 CH3CHO+H<=>CH2CHO+H2 2.050E+09 1.160 2404.40 CH3CHO+H=>CH3+CO+H2 2.050E+09 1.160 2404.40 CH3CHO+O=>CH3+CO+OH 2.920E+12 0.000 1809.27 CH3CHO+O2=>CH3+CO+HO2 3.010E+13 0.000 39149.14 CH3CHO+OH=>CH3+CO+H2O 2.340E+10 0.730 -1113.77 CH3CHO+HO2=>CH3+CO+H2O2 3.010E+12 0.000 11924.00 CH3CHO+CH3=>CH3+CO+CH4 2.720E+06 1.770 5920.17 C2H4(+M)<=>H2C2+H2(+M) 8.000E+12 0.440 88800.19 H2/2.00/ H2O/6.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 7.000E+50 -9.310 99899.62 / TROE/ 0.735 180 1035 5417 / C2H4+H(+M)<=>C2H5(+M) 1.370E+09 1.460 1355.16 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 2.030E+39 -6.640 5769.60 / TROE/ -0.569 299 -9147 152.4 / C2H4+H<=>C2H3+H2 1.270E+05 2.750 11649.14 C2H4+O<=>CH2CHO+H 7.660E+09 0.880 1140.06 C2H4+O<=>T-CH2+CH2O 7.150E+04 2.470 929.73 C2H4+O<=>CH3+HCO 3.890E+08 1.360 886.71 C2H4+OH<=>C2H3+H2O 1.310E-01 4.200 -860.42 C2H4+OH<=>C2H5O 3.750E+36 -7.800 7060.23 C2H4+CH3<=>C2H3+CH4 2.270E+05 2.000 9199.33 C2H4+CH3(+M)<=>N-C3H7(+M) 2.550E+06 1.600 5700.29 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 3.000E+63 -14.600 18169.22 / TROE/ 0.1894 277 8748 7891 / C2H5+H(+M)<=>C2H6(+M) 5.210E+17 -0.990 1579.83 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 1.990E+41 -7.080 6684.99 / TROE/ 0.8422 125 2219 6882 / C2H5+H<=>C2H4+H2 2.000E+12 0.000 0.00 C2H5+CH3<=>C2H4+CH4 1.180E+04 2.450 2920.65 C2H5+O<=>C2H5O 3.170E+13 0.030 -394.36 C2H5O<=>CH3+CH2O 1.320E+20 -2.020 20750.48 C2H5O<=>CH3CHO+H 5.450E+15 -0.690 22229.92 C2H5O+O2<=>CH3CHO+HO2 2.290E+10 0.000 874.76 C2H5+O2<=>C2H4+HO2 1.920E+07 1.020 -2033.94 C3H8(+M)<=>C2H5+CH3(+M) 1.290E+37 -5.840 97387.67 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 5.640E+74 -15.740 98718.93 / TROE/ 0.31 50 3000 9000 / C2H6(+M)<=>2CH3(+M) 1.880E+50 -9.720 107342.26 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 3.720E+65 -13.140 101579.83 / TROE/ 0.39 100 1900 6000 / C2H6+H<=>C2H5+H2 1.700E+05 2.700 5740.92 C2H6+O<=>C2H5+OH 3.170E+01 3.800 3130.98 C2H6+OH<=>C2H5+H2O 1.610E+06 2.220 740.92 C2H6+S-CH2<=>C2H5+CH3 4.000E+13 0.000 -549.71 C2H6+CH3<=>C2H5+CH4 8.430E+14 0.000 22256.21 N-C3H7+O<=>C2H5+CH2O 3.170E+13 0.030 -394.36 N-C3H7+H(+M)<=>C3H8(+M) 3.610E+13 0.000 0.00 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 4.420E+61 -13.550 11357.55 / TROE/ 0.315 369 3285 6667 / N-C3H7+OH<=>C3H6+H2O 2.410E+13 0.000 0.00 N-C3H7+CH3<=>C3H6+CH4 3.310E+12 0.000 -769.60 C3H6+H(+M)<=>N-C3H7(+M) 3.060E+14 -0.370 4032.03 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 6.260E+38 -6.660 7000.48 / TROE/ 1 1000 1310 48097 / N-C3H7+O2<=>C3H6+HO2 3.700E+16 -1.630 3417.78 C3H8+H<=>N-C3H7+H2 5.800E-02 4.710 6211.76 C3H8+O<=>N-C3H7+OH 2.350E+00 4.090 2545.41 C3H8+OH<=>N-C3H7+H2O 5.360E+06 2.010 365.68 C3H8+CH3<=>N-C3H7+CH4 9.030E-01 3.650 7153.44 C3H8+HO2<=>N-C3H7+H2O2 9.640E+03 2.600 13910.13 C2H2+M<=>H2C2+M 2.450E+15 -0.640 49698.85 H2/2.00/ H2O/6.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ H2C2+O2<=>T-CH2+CO2 3.300E+12 0.000 0.00 H2C2+O2<=>2HCO 1.000E+13 0.000 0.00 C2H2+S-CH2<=>C3H3+H 1.900E+14 0.000 0.00 P-C3H4+H<=>C2H2+CH3 3.460E+12 0.440 5463.67 A-C3H4+H<=>C2H2+CH3 8.950E+13 -0.020 11250.00 C2H2+CH3<=>S-C3H5 7.450E+43 -10.130 18522.94 C2H2+C2H<=>N-C4H3 7.800E+13 0.000 0.00 C2H2+HCCO<=>C3H3+CO 1.000E+11 0.000 2999.52 C2H3+H2O2<=>C2H4+HO2 1.210E+10 0.000 -595.12 C2H3+HCO<=>C2H4+CO 9.000E+13 0.000 0.00 C2H3+HCO<=>C2H3CHO 1.800E+13 0.000 0.00 C2H3+CH3<=>C2H2+CH4 9.030E+12 0.000 -764.82 C3H6<=>C2H3+CH3 4.040E+42 -7.670 111830.78 C2H3+CH3<=>A-C3H5+H 1.930E+18 -1.250 7669.69 A-C3H5+H<=>C3H6 5.930E+54 -11.760 23549.24 C2H+CH3<=>C3H3+H 2.410E+13 0.000 0.00 C2O+H<=>CH+CO 5.000E+13 0.000 0.00 C2O+O<=>2CO 5.000E+13 0.000 0.00 C2O+OH<=>H+2CO 2.000E+13 0.000 0.00 C2O+O2<=>O+2CO 2.000E+13 0.000 0.00 HCCO+CH3<=>C2H4+CO 5.000E+13 0.000 0.00 HCCO+OH<=>C2O+H2O 3.000E+13 0.000 0.00 HCCO+OH<=>2HCO 1.000E+13 0.000 0.00 CH2CO+OH<=>CH2OH+CO 5.000E+12 0.000 0.00 CH2CO+T-CH2<=>C2H4+CO 1.000E+12 0.000 0.00 CH2CO+T-CH2<=>HCCO+CH3 3.600E+13 0.000 10999.04 CH2CO+CH3<=>C2H5+CO 9.000E+10 0.000 0.00 CH2CO+CH3<=>HCCO+CH4 7.500E+12 0.000 12999.52 CH2CHO+CH3<=>C2H5+HCO 4.900E+14 -0.500 0.00 C2H4+C2H<=>C4H4+H 1.200E+13 0.000 0.00 C2H4+O2<=>C2H3+HO2 4.220E+13 0.000 62100.86 C2H4+O2=>CH3+CO2+H 4.900E+12 0.420 75800.67 C2H5+HCO<=>C2H6+CO 1.200E+14 0.000 0.00 C2H5+HO2<=>C2H6+O2 3.000E+11 0.000 0.00 C2H5+HO2<=>C2H4+H2O2 3.000E+11 0.000 0.00 C2H5+HO2<=>C2H5O+OH 3.100E+13 0.000 0.00 C2H6+HO2<=>C2H5+H2O2 2.610E+02 3.370 15913.00 C3H2+O<=>C3H2O 1.360E+14 0.000 0.00 C3H2+OH<=>C2H2+HCO 1.000E+13 0.000 0.00 C3H2+O2<=>HCCO+CO+H 1.250E+11 0.000 999.04 C3H2+CH<=>C4H2+H 5.000E+13 0.000 0.00 C3H2+T-CH2<=>N-C4H3+H 5.000E+13 0.000 0.00 C3H2+CH3<=>C4H4+H 5.000E+12 0.000 0.00 C3H2+HCCO<=>N-C4H3+CO 1.000E+13 0.000 0.00 C2H+HCO<=>C3H2O 5.000E+13 0.000 0.00 C3H2O+H<=>C2H2+HCO 3.460E+12 0.440 5463.67 C3H2O+H=>C2H+CO+H2 2.050E+09 1.160 2404.40 C3H2O+O=>C2H+CO+OH 2.920E+12 0.000 1809.27 C3H2O+O2=>C2H+CO+HO2 3.010E+13 0.000 39149.14 C3H2O+OH=>C2H+CO+H2O 2.340E+10 0.730 -1113.77 C3H2O+HO2=>C2H+CO+H2O2 3.010E+12 0.000 11924.00 C3H2O+CH3=>C2H+CO+CH4 2.720E+06 1.770 5920.17 C3H2+H(+M)<=>C3H3(+M) 1.020E+13 0.270 279.64 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 2.800E+30 -3.860 3319.79 / TROE/ 0.782 207.5 2663 6095 / C3H3+H<=>C3H2+H2 1.100E+10 1.130 13929.25 C3H3+H<=>P-C3H4 7.940E+29 -5.060 4861.38 C3H3+H<=>A-C3H4 3.160E+29 -5.000 4710.80 C3H3+OH<=>C2H3CHO 7.530E+06 1.550 2105.64 C3H3+OH<=>C2H4+CO 1.280E+09 0.730 2578.87 C3H3+OH<=>C3H2+H2O 1.130E+05 2.280 2466.54 C3H3+OH<=>CH2O+C2H2 1.880E+36 -7.800 7060.23 C3H3+O<=>C3H2O+H 1.380E+14 0.000 0.00 C3H3+O2<=>CH2CO+HCO 1.700E+05 1.700 1500.96 C3H3+HO2<=>OH+CO+C2H3 8.000E+11 0.000 0.00 C3H3+HO2<=>A-C3H4+O2 3.000E+11 0.000 0.00 C3H3+HO2<=>P-C3H4+O2 3.000E+11 0.000 0.00 P-C3H4+O2<=>CH3+HCO+CO 4.000E+14 0.000 41928.78 C3H3+HCO<=>A-C3H4+CO 2.500E+13 0.000 0.00 C3H3+HCO<=>P-C3H4+CO 2.500E+13 0.000 0.00 C3H3+CH<=>I-C4H3+H 5.000E+13 0.000 0.00 C3H3+T-CH2<=>C4H4+H 5.000E+13 0.000 0.00 A-C3H4<=>P-C3H4 7.760E+39 -7.800 78446.46 A-C3H4+H<=>P-C3H4+H 2.470E+15 -0.330 6436.42 A-C3H4+H<=>A-C3H5 2.010E+49 -10.770 19622.37 A-C3H4+H<=>T-C3H5 6.700E+42 -12.460 16359.94 P-C3H4+H<=>T-C3H5 8.830E+52 -12.360 16445.98 P-C3H4+H<=>S-C3H5 1.530E+49 -11.970 14144.36 P-C3H4+H<=>C3H3+H2 8.500E+04 2.700 5740.92 P-C3H4+O<=>C3H3+OH 4.490E+07 1.920 5690.73 P-C3H4+OH<=>C3H3+H2O 8.050E+05 2.220 740.92 P-C3H4+CH3<=>C3H3+CH4 4.220E+14 0.000 22256.21 P-C3H4+HO2<=>C3H3+H2O2 1.300E+02 3.370 15913.00 A-C3H4+H<=>C3H3+H2 1.330E+06 2.530 12239.48 A-C3H4+OH<=>C3H3+H2O 1.310E-01 4.200 -860.42 A-C3H4+CH3<=>C3H3+CH4 2.270E+05 2.000 9199.33 A-C3H4+HO2<=>C3H3+H2O2 9.760E+10 0.120 23369.98 A-C3H4+O<=>CH2CO+T-CH2 9.630E+06 2.050 179.25 P-C3H4+O<=>HCCO+CH3 4.050E+06 2.000 1900.10 P-C3H4+O<=>C2H4+CO 6.250E+06 2.000 1900.10 A-C3H4+C2H<=>C2H2+C3H3 1.000E+13 0.000 0.00 P-C3H4+C2H<=>C2H2+C3H3 1.000E+13 0.000 0.00 P-C3H4+OH<=>HCCOH+CH3 2.410E+06 2.000 12712.72 P-C3H4+OH<=>CH2CO+CH3 7.530E+06 1.550 2105.64 P-C3H4+OH<=>C2H5+CO 1.280E+09 0.730 2578.87 C2H3CHO+H=>C2H3+CO+H2 4.090E+09 1.160 2404.40 C2H3CHO+O=>C2H3+CO+OH 5.840E+12 0.000 1809.27 C2H3CHO+OH=>C2H3+CO+H2O 2.890E+08 1.350 -1572.66 C2H3CHO+HO2=>C2H3+CO+H2O2 4.090E+04 2.500 10203.15 C2H3CHO+CH3=>C2H3+CO+CH4 3.490E-08 6.210 1630.02 A-C3H5<=>T-C3H5 7.060E+56 -14.080 75867.59 A-C3H5<=>S-C3H5 5.000E+51 -13.020 73300.67 T-C3H5<=>S-C3H5 1.500E+48 -12.710 53900.57 A-C3H5+H<=>A-C3H4+H2 9.560E+03 2.800 3291.11 A-C3H5+OH<=>A-C3H4+H2O 6.030E+12 0.000 0.00 A-C3H5+CH3<=>A-C3H4+CH4 4.860E+11 -0.320 -131.45 A-C3H5+C2H3<=>A-C3H4+C2H4 2.410E+12 0.000 0.00 A-C3H5+C2H5<=>A-C3H4+C2H6 9.640E+11 0.000 -131.45 2A-C3H5<=>A-C3H4+C3H6 1.000E+12 0.000 0.00 A-C3H5+O2<=>A-C3H4+HO2 2.060E+04 2.190 17590.82 A-C3H5+O2<=>C2H3CHO+OH 3.360E+05 1.810 19189.77 A-C3H5+O2=>C2H2+CH2O+OH 9.710E+20 -2.700 24980.88 A-C3H5+O2<=>CH2CHO+CH2O 3.080E+09 0.370 16909.66 A-C3H5+O<=>C3H5O 3.170E+13 0.030 -394.36 A-C3H5+OH<=>C2H3CHO+H2 4.200E+32 -5.160 30126.67 A-C3H5+HCO<=>C3H6+CO 6.000E+13 0.000 0.00 A-C3H5+HO2<=>C3H6+O2 2.660E+12 0.000 0.00 A-C3H5+HO2<=>C3H5O+OH 1.060E+16 -0.940 2523.90 A-C3H5+CH3O2<=>C3H5O+CH3O 7.000E+12 0.000 -999.04 T-C3H5+H<=>P-C3H4+H2 3.340E+12 0.000 0.00 T-C3H5+O<=>CH3+CH2CO 6.000E+13 0.000 0.00 T-C3H5+OH=>CH3+CH2CO+H 5.000E+12 0.000 0.00 T-C3H5+HO2<=>CH3+CH2CO+OH 2.000E+13 0.000 0.00 T-C3H5+HCO<=>C3H6+CO 9.000E+13 0.000 0.00 T-C3H5+CH3<=>P-C3H4+CH4 1.000E+11 0.000 0.00 S-C3H5+H<=>P-C3H4+H2 3.340E+12 0.000 0.00 S-C3H5+O<=>C2H4+HCO 6.000E+13 0.000 0.00 S-C3H5+OH=>C2H4+HCO+H 5.000E+12 0.000 0.00 S-C3H5+HO2<=>C2H4+HCO+OH 2.000E+13 0.000 0.00 S-C3H5+HCO<=>C3H6+CO 9.000E+13 0.000 0.00 S-C3H5+CH3<=>P-C3H4+CH4 1.000E+11 0.000 0.00 T-C3H5+O2<=>P-C3H4+HO2 1.340E+06 1.610 -384.80 S-C3H5+O2<=>P-C3H4+HO2 6.700E+05 1.610 -384.80 T-C3H5+O2=>CH2CO+CH3+O 3.030E+11 0.290 11.95 S-C3H5+O2=>C2H3CHO+H+O 3.030E+11 0.290 11.95 T-C3H5+O2=>CH3+CO+CH2O 4.580E+16 -1.390 1015.77 S-C3H5+O2<=>CH3CHO+HCO 4.580E+16 -1.390 1015.77 T-C3H5+O2<=>A-C3H4+HO2 1.920E+07 1.020 -2033.94 C3H5O+O2=>C2H3CHO+HO2 1.000E+12 0.000 5999.04 C3H5O<=>C2H3CHO+H 1.000E+14 0.000 29098.95 C3H5O=>C2H3+CH2O 2.030E+12 0.090 23561.19 C3H6+H<=>C2H4+CH3 8.000E+21 -2.390 11180.69 C3H6+O<=>CH2CHO+CH3 1.200E+08 1.600 327.44 C3H6+O<=>C2H5+HCO 3.500E+07 1.600 -972.75 C3H6+H<=>A-C3H5+H2 6.600E+05 2.540 6756.69 C3H6+O<=>A-C3H5+OH 9.650E+04 2.680 3716.54 C3H6+OH<=>A-C3H5+H2O 2.000E+08 1.460 537.76 C3H6+HO2<=>A-C3H5+H2O2 9.600E+03 2.600 13910.13 C3H6+CH3<=>A-C3H5+CH4 4.520E-01 3.650 7153.44 C3H6+H<=>T-C3H5+H2 4.000E+05 2.500 9789.67 C3H6+O<=>T-C3H5+OH 6.000E+10 0.700 7629.06 C3H6+OH<=>T-C3H5+H2O 1.100E+06 2.000 1450.76 C3H6+CH3<=>T-C3H5+CH4 8.400E-01 3.500 11661.09 C3H6+H<=>S-C3H5+H2 6.650E+05 2.530 12239.48 C3H6+O<=>S-C3H5+OH 1.210E+11 0.700 8960.33 C3H6+OH<=>S-C3H5+H2O 6.550E-02 4.200 -860.42 C3H6+CH3<=>S-C3H5+CH4 1.140E+05 2.000 9199.33 C4H+O2<=>C2H+2CO 1.000E+13 0.000 -755.26 C4H+H<=>C4H2 6.000E+13 0.000 0.00 C4H2+H<=>C4H+H2 3.200E+09 1.800 30107.55 C4H2+H2<=>C4H4 4.000E+14 0.000 53900.57 2C4H2=>C8H2+2H 1.510E+14 0.000 55999.04 2C4H2<=>C8H2+H2 1.510E+13 0.000 42700.76 C4H2+O2<=>2HCCO 9.560E+12 0.000 31099.43 C4H2+O<=>C3H2+CO 2.060E+07 2.000 1900.10 C4H2+H(+M)<=>I-C4H3(+M) 4.310E+10 1.160 1751.91 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 2.300E+45 -8.100 2507.17 / ! FCCHECK/ 0.0748 -4216 0 1 0 1 TROE/ 0.0748 1.00 -4216 / C4H2+H<=>N-C4H3 1.370E+39 -7.870 15442.16 C4H2+OH<=>C4H+H2O 9.150E+09 1.030 21747.13 C4H2+OH<=>C3H3+CO 3.300E+12 -0.250 2375.72 N-C4H3<=>I-C4H3 4.100E+43 -9.500 52999.52 N-C4H3+H<=>I-C4H3+H 2.500E+20 -1.670 10800.67 N-C4H3+H<=>C4H4 2.000E+47 -10.260 13068.83 I-C4H3+H<=>C4H4 3.400E+43 -9.010 12119.98 N-C4H3+H<=>2C2H2 6.300E+25 -3.340 10009.56 I-C4H3+H<=>2C2H2 2.800E+23 -2.550 10779.16 N-C4H3+H<=>C4H2+H2 1.500E+13 0.000 0.00 I-C4H3+H<=>C4H2+H2 3.000E+13 0.000 0.00 N-C4H3+OH<=>C4H2+H2O 2.500E+12 0.000 0.00 I-C4H3+OH<=>C4H2+H2O 5.000E+12 0.000 0.00 N-C4H3+O2<=>C4H2+HO2 6.700E+05 1.610 -384.80 I-C4H3+O2<=>C4H2+HO2 1.340E+06 1.610 -384.80 I-C4H3+O<=>CH2CO+C2H 2.000E+13 0.000 0.00 I-C4H3+O2<=>HCCO+CH2CO 1.630E+11 0.000 -1799.71 I-C4H3+O2<=>HCO+C2H2+CO 1.700E+05 1.700 1500.96 C4H4+H<=>N-C4H3+H2 1.270E+05 2.750 11649.14 C4H4+H<=>I-C4H3+H2 6.350E+04 2.750 11649.14 C4H4+OH<=>N-C4H3+H2O 6.550E-02 4.200 -860.42 C4H4+OH<=>I-C4H3+H2O 3.280E-02 4.200 -860.42 C4H4+CH3<=>N-C4H3+CH4 1.140E+05 2.000 9199.33 C4H4+CH3<=>I-C4H3+CH4 5.680E+04 2.000 9199.33 C4H4+O<=>A-C3H4+CO 6.250E+06 2.000 1900.10 C4H4+O<=>C3H2+CH2O 3.580E+04 2.470 929.73 C4H4+O<=>C3H3+HCO 1.950E+08 1.360 886.71 C4H2+C2H<=>C6H2+H 7.800E+13 0.000 0.00 C2H2+C4H<=>C6H2+H 7.800E+13 0.000 0.00 C6H2+C2H<=>C8H2+H 7.800E+13 0.000 0.00 C4H2+C4H<=>C8H2+H 7.800E+13 0.000 0.00 H2C2+C2H4<=>C4H6 1.000E+12 0.000 0.00 H2C2+C2H2<=>C4H4 1.900E+14 0.000 0.00 C2H3+C2H2<=>N-C4H5 1.320E+12 0.160 8312.62 2C2H3<=>C4H6 8.430E+13 0.000 0.00 2C2H3<=>I-C4H5+H 1.200E+22 -2.440 13654.40 2C2H3<=>N-C4H5+H 2.400E+20 -2.040 15363.29 2C2H3<=>C2H2+C2H4 9.600E+11 0.000 0.00 C3H3+CH3(+M)<=>C4H6(+M) 1.500E+12 0.000 0.00 H2/2.00/ H2O/12.00/ AR/0.70/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/ LOW / 2.600E+57 -11.940 9772.94 / TROE/ 0.175 1340.6 60000 9769.8 / C3H6+C2H3<=>C4H6+CH3 7.230E+11 0.000 5000.00 C4H6<=>I-C4H5+H 5.700E+36 -6.270 112354.21 C4H6<=>N-C4H5+H 5.300E+44 -8.620 123608.99 C4H6<=>C4H4+H2 2.500E+15 0.000 94698.85 P-C3H4+CH3<=>C4H6+H 8.940E+07 1.140 12380.50 A-C3H4+CH3<=>C4H6+H 2.830E+08 1.060 11161.57 C4H6+H<=>N-C4H5+H2 1.330E+06 2.530 12239.48 C4H6+H<=>I-C4H5+H2 6.650E+05 2.530 9239.96 N-C4H5+OH<=>C4H6+O 2.200E+11 0.000 0.00 C4H6+O<=>I-C4H5+OH 7.500E+06 1.900 3740.44 C4H6+OH<=>N-C4H5+H2O 6.200E+06 2.000 3429.73 C4H6+OH<=>I-C4H5+H2O 3.100E+06 2.000 430.21 C4H6+CH3<=>N-C4H5+CH4 2.000E+14 0.000 22834.61 C4H6+CH3<=>I-C4H5+CH4 1.000E+14 0.000 19799.24 C4H6+C2H3<=>N-C4H5+C2H4 5.000E+13 0.000 22834.61 C4H6+C2H3<=>I-C4H5+C2H4 2.500E+13 0.000 19799.24 C4H6+O=>A-C3H5+CO+H 7.660E+09 0.880 1140.06 C4H6+O<=>P-C3H4+CH2O 7.150E+04 2.470 929.73 C4H6+O<=>A-C3H5+HCO 3.890E+08 1.360 886.71 C4H6+OH<=>A-C3H5+CH2O 3.750E+36 -7.800 7060.23 C4H4+H<=>N-C4H5 1.300E+51 -11.920 16500.96 C4H4+H<=>I-C4H5 4.900E+51 -11.920 17700.76 N-C4H5<=>I-C4H5 1.500E+67 -16.890 59106.12 N-C4H5+H<=>I-C4H5+H 3.100E+26 -3.350 17423.52 N-C4H5+H<=>C4H4+H2 1.500E+13 0.000 0.00 N-C4H5+OH<=>C4H4+H2O 2.000E+12 0.000 0.00 N-C4H5+HCO<=>C4H6+CO 5.000E+12 0.000 0.00 N-C4H5+H2O2<=>C4H6+HO2 1.210E+10 0.000 -595.12 N-C4H5+HO2<=>C4H6+O2 6.000E+11 0.000 0.00 N-C4H5+O<=>A-C3H5+CO 1.030E+13 0.210 -427.82 N-C4H5+O2<=>C4H4+HO2 1.340E+06 1.610 -384.80 N-C4H5+O2=>A-C3H5+CO+O 3.030E+11 0.290 11.95 N-C4H5+O2<=>HCO+C2H3CHO 4.580E+16 -1.390 1015.77 I-C4H5+H<=>C4H4+H2 3.000E+13 0.000 0.00 I-C4H5+H<=>C3H3+CH3 2.000E+13 0.000 2000.48 I-C4H5+OH<=>C4H4+H2O 4.000E+12 0.000 0.00 I-C4H5+HCO<=>C4H6+CO 5.000E+12 0.000 0.00 I-C4H5+HO2<=>C4H6+O2 6.000E+11 0.000 0.00 I-C4H5+H2O2<=>C4H6+HO2 1.210E+10 0.000 -595.12 I-C4H5+O2<=>CH2CO+CH2CHO 2.160E+10 0.000 2500.00 I-C4H5+O<=>C3H3+CH2O 3.170E+13 0.030 -394.36 N-C4H5+C2H3<=>A1+H2 1.840E-13 7.070 -3611.38 C2H2+O2=>HCCO+OH 2.000E+08 1.500 30099.90 C2H4(+M)=>C2H2+H2(+M) 1.800E+13 0.000 76000.00 LOW / 1.500E+15 0.000 55440.01 / ! FCCHECK/ 0 0 0 0 1 0 TROE/ 1 1.00 10000000.00 10000000.00 / CH3O2+C2H5=>CH3O+C2H5O 7.000E+12 0.000 -1000.00 HCCO+O2=>CO2+HCO 2.400E+11 0.000 -853.97 S-CH2+CH2CO=>C2H4+CO 1.600E+14 0.000 0.00 CH3CO(+M)<=>CH3+CO(+M) 3.000E+12 0.000 16719.89 LOW / 1.200E+15 0.000 12520.08 / ! FCCHECK/ 0 0 0 0 1 0 TROE/ 1 1.00 10000000.00 10000000.00 / CH3CO2+M=>CH3+CO2+M 4.400E+15 0.000 10500.00 CH3OH+O2<=>CH2OH+HO2 2.050E+13 0.000 44900.10 CH3OH+HO2<=>CH2OH+H2O2 2.277E-05 5.060 10214.53 CH3OH+HO2<=>CH3O+H2O2 3.337E-02 4.120 16235.66 CH3OH+HCO<=>CH2OH+CH2O 9.635E+03 2.900 13109.94 CH3O+CH3OH<=>CH3OH+CH2OH 3.000E+11 0.000 4059.99 CH2OH+HCO<=>2CH2O 1.500E+13 0.000 0.00 CH2OH+HO2<=>CH2O+H2O2 1.200E+13 0.000 0.00 CH2OH+CH3O<=>CH3OH+CH2O 2.400E+13 0.000 0.00 CH2OH+HCO<=>CH3OH+CO 1.000E+13 0.000 0.00 2CH2OH<=>CH3OH+CH2O 3.000E+12 0.000 0.00 CH3O+HCO<=>CH3OH+CO 9.000E+13 0.000 0.00 CH3O+HO2<=>CH2O+H2O2 3.000E+11 0.000 0.00 2CH3O<=>CH3OH+CH2O 6.000E+13 0.000 0.00 CH3CHO+HO2<=>CH2CHO+H2O2 2.320E+11 0.400 14864.01 CH3CHO+OH<=>CH2CHO+H2O 3.370E+11 0.000 -619.98 CH3CHO+CH3<=>CH2CHO+CH4 2.450E+01 3.150 5727.06 CH2CHO+HO2<=>CH3CHO+O2 3.000E+12 0.000 0.00 CH2CHO+HO2<=>CH2O+HCO+OH 7.000E+12 0.000 0.00 C2H5O+OH<=>CH3CHO+H2O 1.000E+13 0.000 0.00 C2H5O+H<=>C2H4+H2O 3.000E+13 0.000 0.00 C2H5O+H<=>CH3+CH2OH 3.000E+13 0.000 0.00 C2H5O+CO<=>C2H5+CO2 4.680E+02 3.160 5380.02 !#==========================================================================# !# PAH CHEMISTRY # !#==========================================================================# C5H4CH2+H = A1+H 1.500E+12 0.500 2000.48 N-C4H5+C2H2 = C5H4CH2+H 4.620E+15 -0.890 9141.97 I-C4H5+C2H2 = C5H4CH2+H 6.800E+24 -3.450 20337.00 C5H4CH2 = A1 1.450E+45 -8.900 97002.87 C5H4CH2 = A1-+H 2.240E+68 -14.650 142576.48 N-C4H3+C2H2 = A1- 9.600E+70 -17.770 31300.19 N-C4H5+C2H2 = A1+H 1.380E+16 -1.000 8900.57 I-C4H5+C2H2 = A1+H 1.670E+23 -3.300 24959.37 A-C3H5+C3H3 => C5H4CH2+2H 2.160E+39 -7.740 23852.77 2C3H3 = C5H4CH2 8.250E+46 -10.100 16959.85 2C3H3 = A1 1.070E+45 -9.570 17014.82 2C3H3 = A1-+H 5.770E+37 -7.000 31505.74 A1-+C2H2 = A1C2H2 3.290E+06 2.050 3162.05 A1-+C2H3 = A1C2H3 6.000E+12 0.000 0.00 A1+C2H3 = A1C2H3+H 1.870E+07 1.470 5532.98 A1-+C2H4 = A1+C2H3 9.450E-03 4.470 4471.80 A1C2H = A1C2H*+H 4.300E+60 -12.480 148085.56 A1C2H+H = A1C2H*+H2 1.290E+08 1.890 17578.87 A1C2H+OH = A1C2H*+H2O 7.800E+03 2.680 733.75 A1C2H2 = A1C2H3* 5.900E+10 0.540 27566.92 A1C2H2 = A1C2H+H 7.180E+10 1.020 38673.52 A1C2H2+H = A1C2H+H2 1.650E+11 0.490 10630.98 A1C2H2+OH = A1C2H+H2O 2.500E+12 0.000 0.00 A1C2H3 = A1C2H3*+H 4.300E+60 -12.480 148085.56 A1C2H3+H = A1C2H3*+H2 5.230E+06 2.360 16916.83 A1C2H3+OH = A1C2H3*+H2O 1.340E+02 3.330 1455.54 A1C2H3 = A1C2H2+H 3.010E+14 0.340 111254.78 A1C2H3+H = A1C2H2+H2 6.350E+04 2.750 11649.14 A1C2H3+OH = A1C2H2+H2O 6.550E-02 4.200 -860.42 A1C2H*+C2H2 = A2- 1.340E+04 2.500 1283.46 A1C2H3*+C2H2 = A2+H 3.020E+03 2.550 3181.17 A1C2H2+C2H2 = A2+H 3.800E+07 1.620 4438.34 A1C2H+C2H3 = A2+H 3.600E+17 -1.440 15757.65 A1C2H*+C2H4 = A2+H 3.620E+28 -4.240 23864.72 A1-+C4H4 = A2+H 1.260E+04 2.610 1434.03 A2 = A2-+H 8.600E+60 -12.480 148076.00 A2+H = A2-+H2 2.650E+08 1.870 17096.08 A2+OH = A2-+H2O 9.630E+02 3.020 4373.80 A2 = A2*+H 8.600E+60 -12.480 148076.00 A2+H = A2*+H2 2.650E+08 1.870 17096.08 A2+OH = A2*+H2O 9.630E+02 3.020 4373.80 A2-+C2H2 = A2C2H2A 1.280E+06 2.050 1931.17 A2*+C2H2 = A2C2H2B 3.290E+06 2.050 3162.05 A2-+C2H3 = A2C2H2A+H 6.000E+12 0.000 0.00 A2*+C2H3 = A2C2H2B+H 6.000E+12 0.000 0.00 A2+C2H3 = A2C2H2A+H2 7.200E+17 -1.440 15757.65 A2+C2H3 = A2C2H2B+H2 7.200E+17 -1.440 15757.65 A2-+C2H4 = A2C2H2A+H2 3.620E+28 -4.240 23864.72 A2*+C2H4 = A2C2H2B+H2 3.620E+28 -4.240 23864.72 A2C2H2A = A2C2HA+H 7.180E+10 1.020 38673.52 A2C2H2A+H = A2C2HA+H2 1.650E+11 0.490 10630.98 A2C2H2A+OH = A2C2HA+H2O 2.500E+12 0.000 0.00 A2C2H2B = A2C2HB+H 7.180E+10 1.020 38673.52 A2C2H2B+H = A2C2HB+H2 1.650E+11 0.490 10630.98 A2C2H2B+OH = A2C2HB+H2O 2.500E+12 0.000 0.00 A2C2HA = A2C2HA*+H 2.150E+60 -12.480 148076.00 A2C2HA+H = A2C2HA*+H2 1.320E+08 1.880 16821.22 A2C2HA+OH = A2C2HA*+H2O 6.720E+01 3.330 1455.54 A2C2HB = A2C2HB*+H 2.150E+60 -12.480 148076.00 A2C2HB+H = A2C2HB*+H2 1.320E+08 1.880 16821.22 A2C2HB+OH = A2C2HB*+H2O 6.720E+01 3.330 1455.54 A2C2H2A = A2R5+H 2.880E+11 0.230 17026.77 A2C2HA+H = A2R5+H 3.520E+12 0.000 13360.42 A2R5 = A2R5-+H 8.600E+60 -12.480 148076.00 A2R5+H = A2R5-+H2 2.650E+08 1.870 17096.08 A2R5+OH = A2R5-+H2O 9.630E+02 3.020 4373.80 A2R5-+C2H2 = A2R5C2H2 3.290E+06 2.050 3162.05 A2R5-+C2H3 = A2R5C2H2+H 6.000E+12 0.000 0.00 A2R5+C2H3 = A2R5C2H2+H2 3.600E+17 -1.440 15757.65 A2R5-+C2H4 = A2R5C2H2+H2 3.620E+28 -4.240 23864.72 A2R5C2H = A2R5C2H*+H 2.150E+60 -12.480 148076.00 A2R5C2H+H = A2R5C2H*+H2 1.320E+08 1.880 16821.22 A2R5C2H+OH = A2R5C2H*+H2O 6.720E+01 3.330 1455.54 A2R5C2H2 = A2R5C2H+H 7.180E+10 1.020 38673.52 A2R5C2H2+H = A2R5C2H+H2 1.650E+11 0.490 10630.98 A2R5C2H2+OH = A2R5C2H+H2O 2.500E+12 0.000 0.00 A1+A1- = P2+H 9.550E+11 0.000 2167.78 2A1- = P2 1.390E+13 0.000 112.33 P2 = P2-+H 8.600E+60 -12.480 148076.00 P2+H = P2-+H2 4.010E+08 1.800 16352.77 P2+OH = P2-+H2O 2.690E+02 3.330 1455.54 A2C2HA*+C2H2 = A3- 1.340E+04 2.500 1283.46 A2C2HB*+C2H2 = A3- 1.340E+04 2.500 1283.46 A2C2H2A+C2H2 = A3+H 3.800E+07 1.620 4438.34 A2C2H2B+C2H2 = A3+H 3.800E+07 1.620 4438.34 P2-+C2H2 = A3+H 3.290E+06 2.050 3162.05 A2C2HA*+C2H3 = A3 6.000E+12 0.000 0.00 A2C2HB*+C2H3 = A3 6.000E+12 0.000 0.00 A2C2HA+C2H3 = A3+H 1.800E+17 -1.440 15757.65 A2C2HB+C2H3 = A3+H 1.800E+17 -1.440 15757.65 A2C2HA*+C2H4 = A3+H 3.620E+28 -4.240 23864.72 A2C2HB*+C2H4 = A3+H 3.620E+28 -4.240 23864.72 A2-+C4H4 = A3+H 1.260E+04 2.610 1434.03 A2*+C4H4 = A3+H 1.260E+04 2.610 1434.03 A1C2H+A1- = A3+H 3.180E+11 0.000 2167.78 A1C2H*+A1 = A3+H 2.390E+11 0.000 2167.78 A1C2H*+A1- = A3 1.390E+13 0.000 112.33 A3 = A3-+H 4.300E+60 -12.480 148076.00 A3+H = A3-+H2 2.000E+08 1.800 16352.77 A3+OH = A3-+H2O 1.340E+02 3.330 1455.54 A3 = A3*+H 4.300E+60 -12.480 148076.00 A3+H = A3*+H2 2.650E+08 1.870 17096.08 A3+OH = A3*+H2O 9.630E+02 3.020 4373.80 A3- = A2R5-+C2H2 1.300E+11 1.080 70399.14 A2R5C2H*+C2H2 = A3R5- 1.340E+04 2.500 1283.46 A2R5C2H2+C2H2 = A3R5+H 3.800E+07 1.620 4438.34 A3*+C2H2 = A3R5+H 1.280E+06 2.050 1931.17 A3*+C2H3 = A3R5+H2 6.000E+12 0.000 0.00 A2R5-+C4H4 = A3R5+H 1.260E+04 2.610 1434.03 A3R5 = A3R5-+H 2.150E+60 -12.480 148076.00 A3R5+H = A3R5-+H2 2.650E+08 1.870 17096.08 A3R5+OH = A3R5-+H2O 9.630E+02 3.020 4373.80 A3-+C2H2 = A4+H 1.280E+06 2.050 1931.17 A4 = A4-+H 1.720E+60 -12.480 148076.00 A4+H = A4-+H2 5.300E+08 1.870 17096.08 A4+OH = A4-+H2O 1.930E+03 3.020 4373.80 A4-+C2H2 = A4R5+H 1.280E+06 2.050 1931.17 A3R5-+C2H2 = A4R5+H 1.280E+06 2.050 1931.17 A2+A1- => FLTN+H+H2 6.370E+11 0.000 2167.78 A2-+A1 => FLTN+H+H2 9.550E+11 0.000 2167.78 A2-+A1- => FLTN+H2 1.390E+13 0.000 112.33 C5H6 = C5H5+H 1.730E+68 -15.160 116371.89 C5H6+H = C5H5+H2 2.800E+13 0.000 2258.60 C5H6+H = A-C3H5+C2H2 3.300E+14 0.000 12344.65 C5H6+H => S-C3H5+C2H2 3.300E+14 0.000 12344.65 C5H6+O = C5H5+OH 4.770E+04 2.710 1106.60 C5H6+OH = C5H5+H2O 3.080E+06 2.000 0.00 C5H6+O2 = C5H5+HO2 1.000E+14 0.000 37151.05 C5H6+HO2 = C5H5+H2O2 1.100E+04 2.600 12899.14 C5H6+CH3 = C5H5+CH4 1.800E-01 4.000 0.00 C5H6+C2H3 = C5H5+C2H4 6.000E+12 0.000 0.00 C5H6+N-C4H5 = C5H5+C4H6 6.000E+12 0.000 0.00 C5H6+O = T-C5H5O+H 7.660E+09 0.880 1140.06 C5H6+O => C2H4+C2H2+CO 3.890E+08 1.360 886.71 C5H6+OH => C4H6+HCO 3.750E+36 -7.800 7060.23 C5H6+OH => C2H4+C2H2+HCO 3.750E+36 -7.800 7060.23 C3H3+C2H2 = C5H5 6.870E+55 -12.500 42065.01 2C5H5 => A2+2H 6.390E+29 -4.030 35205.54 C5H5+CH3 => C5H4CH2+2H 4.910E+31 -4.850 24772.94 C5H5+O = C5H4O+H 7.000E+13 0.000 0.00 C5H5+O2 = C5H4O+OH 4.340E+07 1.300 17667.30 C5H5+HO2 = S-C5H5O+OH 3.100E+13 0.000 0.00 C5H5+OH => S-C5H5O+H 1.020E+13 0.000 0.00 S-C5H5O = C5H4O+H 2.000E+13 0.000 30000.00 T-C5H5O => N-C4H5+CO 1.000E+12 0.000 35999.04 S-C5H5O+H => C5H4O+H2 6.670E+12 0.000 0.00 S-C5H5O+O => C5H4O+OH 3.330E+12 0.000 0.00 S-C5H5O+OH => C5H4O+H2O 1.670E+12 0.000 0.00 S-C5H5O+O2 => C5H4O+HO2 1.430E-13 7.600 -3530.11 T-C5H5O+H => C5H4O+H2 1.330E+12 0.000 0.00 T-C5H5O+O2 => C5H4O+HO2 1.280E+07 1.020 -2033.94 C5H4O => 2C2H2+CO 3.370E+44 -8.000 108675.91 C5H4O+H = T-C5H5O 2.740E+09 1.460 1355.16 C5H4O+O = C4H4+CO2 1.000E+13 0.000 2000.48 C5H5+C5H6 => C9H8+CH3 7.860E-01 3.070 5728.97 A1-+C3H3 = C9H8 1.000E+13 0.000 0.00 C9H8 = C9H7+H 1.730E+68 -15.160 116371.89 C9H8+H = C9H7+H2 2.800E+13 0.000 2258.60 A1CH2+C2H2 = C9H8+H 3.160E+04 2.480 11061.19 C9H8+O = C9H7+OH 4.770E+04 2.710 1106.60 C9H8+OH = C9H7+H2O 3.080E+06 2.000 0.00 C9H8+O2 = C9H7+HO2 1.000E+14 0.000 37151.05 C9H8+HO2 = C9H7+H2O2 1.100E+04 2.600 12899.14 C9H8+CH3 = C9H7+CH4 1.800E-01 4.000 0.00 C9H8+O => C9H6O+2H 3.830E+09 0.880 1140.06 C9H8+OH => O-C6H4+C2H4+HCO 1.880E+36 -7.800 7060.23 C9H7+C5H5 => A3+2H 2.560E+29 -4.030 35205.54 C9H7+CH3 => A2+2H 1.960E+31 -4.850 24772.94 C9H7+O = C9H6O+H 2.800E+13 0.000 0.00 C9H7+O2 = C9H6O+OH 1.740E+07 1.300 17667.30 C9H7+HO2 => C9H6O+H2O 1.240E+13 0.000 0.00 C9H7+OH => C9H6O+2H 4.080E+12 0.000 0.00 C9H7+C3H3 => A2R5+2H 4.320E+39 -7.740 23852.77 C9H6O => O-C6H4+C2H2+CO 3.370E+44 -8.000 108675.91 C9H6O+H => A1C2H3*+CO 1.370E+09 1.460 1355.16 A1CH3+H = A1+CH3 2.310E+06 2.170 4163.48 A1CH3 = A1CH2+H 1.560E+13 0.680 89206.50 A1CH3 = A1-+CH3 4.350E+22 -1.730 104208.89 A1CH2+H = A1-+CH3 5.830E+67 -14.150 68329.35 A1CH2 = C5H5+C2H2 8.200E+14 0.000 80676.39 A1CH3+O2 = A1CH2+HO2 2.180E+07 2.500 46044.46 A1CH3+H = A1CH2+H2 6.470E+00 3.980 3384.32 A1CH3+OH = A1CH2+H2O 1.770E+05 2.390 -602.29 A1CH3+OH = A1OH+CH3 7.830E+02 2.880 3221.80 A1CH3+OH = HOA1CH3+H 3.140E+01 3.370 4720.36 A1CH3+O = A1CH2+OH 1.180E+00 4.090 2545.41 A1CH3+O = HOA1CH3 1.690E+12 0.300 4402.49 A1CH3+O = OA1CH3+H 1.660E+07 1.800 3974.67 A1CH3+CH3 = A1CH2+CH4 4.220E+14 0.000 22256.21 A1CH3+HO2 = A1CH2+H2O2 9.330E+04 2.500 14684.51 A1CH3+A1- = A1CH2+A1 7.940E+13 0.000 11950.29 A1CH2+O = A1CH2O 2.280E+14 0.000 0.00 A1CH2+OH = A1CH2OH 2.000E+13 0.000 0.00 A1CH2+HO2 = A1CH2O+OH 1.190E+09 1.030 -2249.04 A1CH2+C3H3 => A2+2H 4.320E+39 -7.740 23852.77 A1CH2+O2 = A1CHO+OH 3.760E+15 -1.550 11321.70 A1CH2+O2 = A1O+CH2O 6.260E+37 -8.860 16582.22 A1CH2O+H(+M) = A1CH2OH(+M) 2.430E+12 0.520 50.19 H2/2.00/ H2O/12.00/ CO2/3.60/ CO/1.75/ AR/0.70/ CH4/2.00/ C2H6/3.00/ LOW / 4.660E+41 -7.440 14079.83 / TROE/ 0.7 100.00 90000.00 10000.00 / A1CH2OH+H = A1CH2O+H2 4.200E+06 2.100 4870.94 A1CH2OH+O = A1CH2O+OH 1.300E+05 2.500 5000.00 A1CH2OH+OH = A1CH2O+H2O 6.300E+06 2.000 1500.96 A1CH2OH+CH3 = A1CH2O+CH4 1.000E+07 1.500 9940.25 A1-+CH2O = A1+HCO 8.550E+04 2.190 38.24 A1CH2O = A1CHO+H 5.260E+28 -5.080 22249.04 A1CH2O = A1-+CH2O 7.210E+33 -6.210 36849.90 A1CH2O = A1+HCO 2.370E+32 -6.100 28809.75 A1CH2O+H = A1CHO+H2 1.330E+13 0.000 0.00 A1CH2O+O = A1CHO+OH 6.670E+12 0.000 0.00 A1CH2O+OH = A1CHO+H2O 3.330E+12 0.000 0.00 A1CH2O+O2 = A1CHO+HO2 2.850E-13 7.600 -3530.11 A1CHO => A1-+CO+H 2.100E+16 0.000 81739.96 A1CHO+H => A1-+CO+H2 4.090E+09 1.160 2404.40 A1CHO+O => A1-+CO+OH 5.840E+12 0.000 1809.27 A1CHO+OH => A1-+CO+H2O 2.890E+08 1.350 -1572.66 A1CHO+O2 => A1-+CO+HO2 1.200E+05 2.500 37554.97 A1CHO+HO2 => A1-+CO+H2O2 4.090E+04 2.500 10203.15 A1CHO+CH3 => A1-+CO+CH4 3.490E-08 6.210 1630.02 HOA1CH3 = OA1CH3+H 1.010E+71 -15.920 124789.67 HOA1CH3+H = OA1CH3+H2 1.150E+14 0.000 12397.23 HOA1CH3+O = OA1CH3+OH 2.810E+13 0.000 7351.82 HOA1CH3+OH = OA1CH3+H2O 2.950E+06 2.000 -1312.14 OA1CH3 => C5H4CH2+CO+H 2.900E+10 0.000 36424.47 A1CH3 = A1CH3*+H 8.390E+60 -12.480 148085.56 A1CH3+H = A1CH3*+H2 3.910E+08 1.800 16352.77 A1CH3+O = A1CH3*+OH 2.600E+13 0.000 14698.85 A1CH3+OH = A1CH3*+H2O 1.360E+04 2.690 619.02 A1CH3+CH3 = A1CH3*+CH4 1.790E-02 4.460 13637.67 A1CH3*+O = OA1CH3 1.000E+14 0.000 0.00 A1CH3*+OH = OA1CH3+H 3.000E+13 0.000 0.00 A1CH3*+HO2 = OA1CH3+OH 3.000E+13 0.000 0.00 A1CH3*+O2 = OA1CH3+O 8.570E+20 -2.270 7189.29 A1CH3*+O2 => C5H4CH2+CO2+H 2.550E+13 -0.440 -1649.14 A1CH3*+O2 => P-C3H4+C2H3+2CO 2.550E+13 -0.440 -1649.14 A1C2H4+H = A1C2H5 3.610E+13 0.000 0.00 A1CH2+CH3 = A1C2H5 2.000E+13 0.000 0.00 A1-+C2H5 = A1C2H5 2.000E+13 0.000 0.00 A1C2H5+H = A1+C2H5 2.310E+06 2.170 4163.48 A1C2H5+OH = A1OH+C2H5 7.830E+02 2.880 3221.80 A1C2H5+H = A1C2H4+H2 4.830E-02 4.710 6211.76 A1C2H5+O = A1C2H4+OH 1.960E+00 4.090 2545.41 A1C2H5+OH = A1C2H4+H2O 4.470E+06 2.010 365.68 A1C2H5+HO2 = A1C2H4+H2O2 8.030E+03 2.600 13910.13 A1C2H5+CH3 = A1C2H4+CH4 7.530E-01 3.650 7153.44 A1C2H4 = A1-+C2H4 1.720E+11 0.780 38704.59 A1C2H4 = A1C2H3+H 3.790E+06 2.080 32105.64 A1C2H4+H = A1C2H3+H2 1.670E+12 0.000 0.00 A1C2H4+OH = A1C2H3+H2O 2.410E+13 0.000 0.00 A1C2H4+CH3 = A1C2H3+CH4 3.310E+12 0.000 -769.60 A1C2H4+O2 = A1C2H3+HO2 3.700E+16 -1.630 3417.78 A1C2H4+O = A1CH2+CH2O 3.170E+13 0.030 -394.36 A1C2H4+O = A1CHO+CH3 3.170E+13 0.030 -394.36 A1C2H4+HO2 => A1CH2+CH2O+OH 7.000E+12 0.000 -999.04 A1C2H4+O2 => C8H9O2 4.820E+36 -8.230 5167.30 A1C2H4+O2 => A1CH2+HCO+OH 3.880E+04 1.840 -578.39 C8H9O2 => A1C2H4+O2 1.210E+45 -10.150 40815.01 C8H9O2 => A1C2H3+HO2 2.450E+25 -4.480 32607.55 C8H9O2 => A1CH2+HCO+OH 1.230E+13 -1.120 27014.82 C8H9O2 => C8H8OOH 5.450E-02 3.570 16097.04 C8H8OOH+O2 => OC8H7OOH+OH 1.000E+11 0.000 0.00 OC8H7OOH => A1-+CH2O+CO+OH 6.300E+14 0.000 43044.93 A1C2H3 => A1+H2C2 2.400E+14 0.000 78130.98 A1C2H3+O = A1CH2+HCO 5.100E+07 1.660 657.27 A1C2H3+CH3 = A1C2H2+CH4 1.140E+05 2.000 9199.33 A1C2H3+OH = A1CHO+CH3 1.880E+36 -7.800 7060.23 A1C2H3+OH = A1CH2+CH2O 1.880E+36 -7.800 7060.23 A1C2H3+OH = C2H3+A1OH 7.830E+02 2.880 3221.80 A1C2H3+O = A1C2H3*+OH 1.330E+13 0.000 14698.85 A1C2H2+O = A1CH2+CO 1.030E+13 0.210 -427.82 A1C2H2+O2 = A1C2H+HO2 6.700E+05 1.610 -384.80 A1C2H2+O2 => A1CH2+CO+O 3.030E+11 0.290 11.95 A1C2H2+O2 = A1CHO+HCO 4.580E+16 -1.390 1015.77 A1C2H+OH = A1+HCCO 1.000E+13 0.000 0.00 A1CH3CH3 = A1CH3CH2+H 2.500E+18 -0.600 94787.28 A1CH3CH3 = A1CH3*+CH3 4.320E+29 -3.580 110164.91 A1CH3CH3+H = A1CH3CH2+H2 1.290E+01 3.980 3384.32 A1CH3CH3+O = A1CH3CH2+OH 2.360E+00 4.090 2545.41 A1CH3CH3+OH = A1CH3CH2+H2O 3.540E+05 2.390 -602.29 A1CH3CH3+O2 = A1CH3CH2+HO2 4.360E+07 2.500 46044.46 A1CH3CH3+HO2 = A1CH3CH2+H2O2 1.870E+05 2.500 14684.51 A1CH3CH3+CH3 = A1CH3CH2+CH4 8.440E+14 0.000 22256.21 A1CH3CH3+H = A1CH3+CH3 4.620E+06 2.170 4163.48 A1CH3CH3+OH = HOA1CH3+CH3 1.570E+03 2.880 3221.80 A1CH3CH3+O => A1CH3+CO+2H 1.820E+08 1.550 3090.34 A1CH3CH2 => A1+H+C2H2 8.200E+14 0.000 80676.39 A1CH3CH2+H = A1CH3*+CH3 5.830E+67 -14.150 68329.35 A1CH3CH2+O = A1CH3CHO+H 4.370E+18 -1.340 1591.78 A1CH3CH2+O = A1CH3*+CH2O 5.990E+23 -2.470 16192.64 A1CH3CH2+O = A1CH3+HCO 1.970E+22 -2.360 8152.49 A1CH3CH2+OH => A1CH3CHO+H2 2.000E+13 0.000 0.00 A1CH3CH2+O2 = A1CH3CHO+OH 1.380E+02 2.420 7440.25 A1CH3CH2+O2 = OA1CH3+CH2O 6.570E+03 1.870 5002.39 A1CH3CH2+HO2 => A1CH3CHO+H+OH 2.280E+13 -0.310 -657.27 A1CH3CH2+HO2 => A1CH3*+CH2O+OH 3.130E+18 -1.440 13943.59 A1CH3CH2+HO2 => A1CH3+HCO+OH 1.030E+17 -1.330 5903.44 A1CH3CH2+C3H3 => A2CH3+2H 4.320E+39 -7.740 23852.77 A1CH3CHO = A1CHOCH2+H 1.250E+18 -0.600 94787.28 A1CH3CHO => A1-+CO+CH3 2.160E+29 -3.580 110164.91 A1CH3CHO => A1CH3*+CO+H 2.100E+16 0.000 81739.96 A1CH3CHO+H = A1CHOCH2+H2 6.470E+00 3.980 3384.32 A1CH3CHO+O = A1CHOCH2+OH 1.180E+00 4.090 2545.41 A1CH3CHO+OH = A1CHOCH2+H2O 1.770E+05 2.390 -602.29 A1CH3CHO+O2 = A1CHOCH2+HO2 2.180E+07 2.500 46044.46 A1CH3CHO+HO2 = A1CHOCH2+H2O2 9.330E+04 2.500 14684.51 A1CH3CHO+CH3 = A1CHOCH2+CH4 4.220E+14 0.000 22256.21 A1CH3CHO+H => A1CH3*+CO+H2 4.090E+09 1.160 2404.40 A1CH3CHO+O => A1CH3*+CO+OH 5.840E+12 0.000 1809.27 A1CH3CHO+OH => A1CH3*+CO+H2O 2.890E+08 1.350 -1572.66 A1CH3CHO+O2 => A1CH3*+CO+HO2 1.200E+05 2.500 37554.97 A1CH3CHO+HO2 => A1CH3*+CO+H2O2 4.090E+04 2.500 10203.15 A1CH3CHO+CH3 => A1CH3*+CO+CH4 3.490E-08 6.210 1630.02 A1CH3CHO+H = A1CH3+HCO 2.310E+06 2.170 4163.48 A1CH3CHO+H = A1CHO+CH3 2.310E+06 2.170 4163.48 A1CH3CHO+OH = HOA1CH3+HCO 7.830E+02 2.880 3221.80 A1CH3CHO+OH => A1O+H+CO+CH3 7.830E+02 2.880 3221.80 A1CHOCH2+O = A1CHOCHO+H 4.370E+18 -1.340 1591.78 A1CHOCH2+O => A1-+CO+CH2O 5.990E+23 -2.470 16192.64 A1CHOCH2+O = A1CHO+HCO 1.970E+22 -2.360 8152.49 A1CHOCH2+OH => A1CHOCHO+H2 2.000E+13 0.000 0.00 A1CHOCH2+O2 = A1CHOCHO+OH 1.380E+02 2.420 7643.40 A1CHOCH2+HO2 => A1CHOCHO+OH+H 1.190E+09 1.030 -2249.04 A1CHOCHO => A1-+2CO+H 4.200E+16 0.000 81739.96 A1CHOCHO+H => A1CHO+CO+H 8.180E+09 1.160 2404.40 A1CHOCHO+O => A1CHO+CO+O 1.170E+13 0.000 1809.27 A1CHOCHO+OH => A1CHO+CO+OH 5.780E+08 1.350 -1572.66 A1CHOCHO+O2 => A1CHO+CO+O2 2.400E+05 2.500 37554.97 A1CHOCHO+HO2 => A1CHO+CO+HO2 8.180E+04 2.500 10203.15 A1CHOCHO+CH3 => A1CHO+CO+CH3 6.980E-08 6.210 1630.02 A1CHOCHO+H = A1CHO+HCO 4.620E+06 2.170 4163.48 A1CHOCHO+OH => A1O+H+CO+HCO 1.570E+03 2.880 3221.80 A2CH3+H = A2+CH3 2.310E+06 2.170 4163.48 A2CH3+OH = A2OH+CH3 7.830E+02 2.880 3221.80 A2CH3 = A2CH2+H 1.250E+18 -0.600 94787.28 A2CH3 = A2-+CH3 3.200E+34 -5.020 114251.91 A2CH2+H = A2-+CH3 5.830E+67 -14.150 68329.35 A2CH2 = C9H7+C2H2 8.200E+14 0.000 80676.39 A2CH3+H = A2CH2+H2 6.470E+00 3.980 3384.32 A2CH3+O = A2CH2+OH 1.180E+00 4.090 2545.41 A2CH3+OH = A2CH2+H2O 1.770E+05 2.390 -602.29 A2CH3+O2 = A2CH2+HO2 2.180E+07 2.500 46044.46 A2CH3+CH3 = A2CH2+CH4 4.220E+14 0.000 22256.21 A2CH3+HO2 = A2CH2+H2O2 9.330E+04 2.500 14684.51 A2CH3+O => A2+CO+2H 1.100E+13 0.000 4531.55 A2CH3+O => C9H7+CH3+CO 1.470E+13 0.000 4531.55 A2CH2+O = A2CH2O 2.280E+14 0.000 0.00 A2CH2+OH => A2CH2O+H 2.000E+13 0.000 0.00 A2CH2+HO2 = A2CH2O+OH 1.190E+09 1.030 -2249.04 A2CH2+C3H3 => A3+2H 4.320E+39 -7.740 23852.77 A2CH2+O2 = A2CHO+OH 3.760E+15 -1.550 11321.70 A2CH2+O2 = A2O+CH2O 3.080E+09 0.370 16909.66 A2CH2O = A2CHO+H 5.260E+28 -5.080 22249.04 A2CH2O = A2-+CH2O 7.210E+33 -6.210 36849.90 A2CH2O+H = A2CHO+H2 1.330E+13 0.000 0.00 A2CH2O+O = A2CHO+OH 6.670E+12 0.000 0.00 A2CH2O+OH = A2CHO+H2O 3.330E+12 0.000 0.00 A2CH2O+O2 = A2CHO+HO2 2.850E-13 7.600 -3530.11 A2CHO => A2-+CO+H 2.100E+16 0.000 81739.96 A2CHO+H => A2-+CO+H2 4.090E+09 1.160 2404.40 A2CHO+O => A2-+CO+OH 5.840E+12 0.000 1809.27 A2CHO+OH => A2-+CO+H2O 2.890E+08 1.350 -1572.66 A2CHO+O2 => A2-+CO+HO2 1.200E+05 2.500 37554.97 A2CHO+HO2 => A2-+CO+H2O2 4.090E+04 2.500 10203.15 A2CHO+CH3 => A2-+CO+CH4 3.490E-08 6.210 1630.02 A1 = A1-+H 1.290E+61 -12.480 148085.56 A1-(+M) = O-C6H4+H(+M) 4.300E+12 0.620 77301.63 H2/2.00/ H2O/12.00/ CO2/3.60/ CO/1.75/ AR/0.70/ CH4/2.00/ C2H6/3.00/ LOW / 1.000E+84 -18.870 90100.38 / TROE/ 0.902 696.00 358.00 3856.00 / C4H2+C2H2 = O-C6H4 5.000E+78 -19.310 67920.65 A1+H = A1-+H2 6.020E+08 1.800 16352.77 A1+OH = A1-+H2O 2.340E+04 2.680 733.75 A1+OH = A1OH+H 1.320E+02 3.250 5590.34 A1+O2 = A1-+HO2 4.340E+14 0.000 64292.54 A1+O = A1O+H 2.740E+08 1.550 3090.34 DUPLICATE A1+O = A1O+H 1.990E+07 1.800 3974.67 DUPLICATE A1+O = A1OH 2.030E+12 0.300 4402.49 A1+O = C5H6+CO 5.800E+16 -0.770 15291.59 A1+O = A1-+OH 4.000E+13 0.000 14698.85 A1-+O2 = A1O+O 8.570E+20 -2.270 7189.29 A1-+O2 = OC6H4O+H 3.000E+13 0.000 8981.84 A1-+O = A1O 1.000E+14 0.000 0.00 A1-+OH = A1O+H 3.000E+13 0.000 0.00 A1-+HO2 = A1O+OH 3.000E+13 0.000 0.00 A1-+CH4 = A1+CH3 3.890E-03 4.570 5258.13 A1OH = C5H6+CO 6.590E+15 -0.610 74118.07 A1OH = A1O+H 1.010E+71 -15.920 124789.67 A1OH+H = A1O+H2 6.830E+01 3.400 7232.31 A1OH+OH = A1O+H2O 1.730E+01 3.400 -1142.45 A1OH+CH3 = A1O+CH4 3.700E-04 4.700 4827.92 A1OH+O2 = A1O+HO2 7.320E+13 0.000 41400.57 A1O = CO+C5H5 2.900E+10 0.000 36424.47 A1O+O = OC6H4O+H 6.340E+13 0.030 -394.36 A1O+O2 = OC6H4O+OH 6.510E+07 1.300 17667.30 OC6H4O = C5H4O+CO 7.400E+11 0.000 59000.96 OC6H4O+H = T-C5H5O+CO 4.300E+09 1.450 3867.11 OC6H4O+O => CH2CO+C2H2+2CO 3.000E+13 0.000 5000.00 A2+O = A2O+H 1.830E+13 0.000 4529.16 A2+O = A2OH 1.830E+13 0.000 4529.16 A2+OH = A2OH+H 2.200E+02 3.250 5590.34 A2-+O2 = A2O+O 8.570E+20 -2.270 7189.29 A2*+O2 = A2O+O 8.570E+20 -2.270 7189.29 A2-+O2 => C9H6O+CO+H 3.000E+13 0.000 8981.84 A2*+O2 => C9H6O+CO+H 3.000E+13 0.000 8981.84 A2-+O = A2O 1.000E+14 0.000 0.00 A2*+O = A2O 1.000E+14 0.000 0.00 A2-+OH = A2O+H 3.000E+13 0.000 0.00 A2*+OH = A2O+H 3.000E+13 0.000 0.00 A2OH = C9H8+CO 8.620E+15 -0.610 74118.07 A2OH = A2O+H 1.010E+71 -15.920 124789.67 A2OH+H = A2O+H2 6.830E+01 3.400 7232.31 A2OH+OH = A2O+H2O 1.730E+01 3.400 -1142.45 A2OH+CH3 = A2O+CH4 3.700E-04 4.700 4827.92 A2O = C9H7+CO 2.900E+10 0.000 36424.47 A2O+O => C9H6O+CO+H 1.680E+14 0.000 0.00 A2O+O2 => C9H6O+CO+OH 6.510E+07 1.300 17667.30 A3-+O2 => A2C2H2B+2CO 8.570E+20 -2.270 7189.29 A3*+O2 => A2C2H2A+2CO 8.570E+20 -2.270 7189.29 A4-+O2 => A3-+2CO 8.570E+20 -2.270 7189.29 A2R5-+O2 => A2-+2CO 8.570E+20 -2.270 7189.29 A3R5-+O2 => A3-+2CO 8.570E+20 -2.270 7189.29 A3+OH => A2C2HA+CH3+CO 1.100E+02 3.250 5590.34 A3+OH => A2C2HB+CH3+CO 1.100E+02 3.250 5590.34 A4+OH => A3+HCCO 2.200E+02 3.250 5590.34 A2R5+OH => A2+HCCO 1.760E+02 3.250 5590.34 A3R5+OH => A3+HCCO 2.200E+02 3.250 5590.34 A4R5+OH => A4+HCCO 2.200E+02 3.250 5590.34 FLTN+OH => A3+HCCO 2.200E+02 3.250 5590.34 !#==========================================================================# !# N-HEPTANE MECHANISM CAI ET AL. # !#==========================================================================# !!################################## CLASS1 ####################################### H+C7H15-1<=>NC7H16 4.048E+13 0.000 0.00 H+C7H15-2<=>NC7H16 4.048E+13 0.000 0.00 H+C7H15-3<=>NC7H16 4.048E+13 0.000 0.00 H+C7H15-4<=>NC7H16 4.048E+13 0.000 0.00 P-C4H9+N-C3H7<=>NC7H16 1.774E+13 0.000 0.00 C5H11-1+C2H5<=>NC7H16 1.774E+13 0.000 0.00 C6H13-1+CH3<=>NC7H16 4.454E+12 0.000 0.00 !!################################## CLASS2 CLASS2 TYPE 1 RULE 2 ####################################### NC7H16+H<=>C7H15-1+H2 1.753E+06 2.540 6755.98 NC7H16+H<=>C7H15-2+H2 6.538E+05 2.400 4471.08 NC7H16+H<=>C7H15-3+H2 6.538E+05 2.400 4471.08 NC7H16+H<=>C7H15-4+H2 3.269E+05 2.400 4471.08 NC7H16+OH<=>C7H15-1+H2O 3.853E+07 1.813 868.31 NC7H16+OH<=>C7H15-2+H2O 1.112E+10 0.935 504.78 NC7H16+OH<=>C7H15-3+H2O 1.580E+07 1.811 -1015.54 NC7H16+OH<=>C7H15-4+H2O 3.522E+11 0.320 846.56 NC7H16+O<=>C7H15-1+OH 1.960E+06 2.430 4750.00 NC7H16+O<=>C7H15-2+OH 1.100E+06 2.450 2830.07 NC7H16+O<=>C7H15-3+OH 1.100E+06 2.450 2830.07 NC7H16+O<=>C7H15-4+OH 5.500E+05 2.450 2830.07 NC7H16+HO2<=>C7H15-1+H2O2 3.976E+01 3.590 17159.89 NC7H16+HO2<=>C7H15-2+H2O2 5.029E+02 3.370 13719.89 NC7H16+HO2<=>C7H15-3+H2O2 5.029E+02 3.370 13719.89 NC7H16+HO2<=>C7H15-4+H2O2 2.514E+02 3.370 13719.89 NC7H16+CH3<=>C7H15-1+CH4 9.060E-01 3.650 7153.92 NC7H16+CH3<=>C7H15-2+CH4 1.487E+00 3.460 5481.12 NC7H16+CH3<=>C7H15-3+CH4 1.487E+00 3.460 5481.12 NC7H16+CH3<=>C7H15-4+CH4 7.434E-01 3.460 5481.12 NC7H16+O2<=>C7H15-1+HO2 3.565E+13 0.000 52289.91 NC7H16+O2<=>C7H15-2+HO2 5.352E+13 0.000 49640.06 NC7H16+O2<=>C7H15-3+HO2 5.352E+13 0.000 49640.06 NC7H16+O2=>C7H15-4+HO2 2.676E+13 0.000 49640.06 NC7H16+C2H5<=>C7H15-1+C2H6 1.000E+11 0.000 13400.10 NC7H16+C2H5<=>C7H15-2+C2H6 5.117E+10 0.000 10400.10 NC7H16+C2H5<=>C7H15-3+C2H6 5.117E+10 0.000 10400.10 NC7H16+C2H5<=>C7H15-4+C2H6 2.558E+10 0.000 10400.10 NC7H16+CH3O<=>C7H15-1+CH3OH 4.340E+11 0.000 6457.93 NC7H16+CH3O<=>C7H15-2+CH3OH 2.900E+11 0.000 4570.98 NC7H16+CH3O<=>C7H15-3+CH3OH 2.900E+11 0.000 4570.98 NC7H16+CH3O<=>C7H15-4+CH3OH 1.450E+11 0.000 4570.98 NC7H16+CH3O2<=>C7H15-1+CH3O2H 1.386E+00 3.970 18280.11 NC7H16+CH3O2<=>C7H15-3+CH3O2H 9.771E+00 3.580 14809.99 NC7H16+CH3O2<=>C7H15-2+CH3O2H 9.771E+00 3.580 14809.99 NC7H16+CH3O2<=>C7H15-4+CH3O2H 4.883E+00 3.580 14809.99 NC7H16+O2CHO<=>C7H15-1+HO2CHO 1.680E+13 0.000 20440.01 NC7H16+O2CHO<=>C7H15-2+HO2CHO 1.120E+13 0.000 17690.01 NC7H16+O2CHO<=>C7H15-3+HO2CHO 1.120E+13 0.000 17690.01 NC7H16+O2CHO<=>C7H15-4+HO2CHO 5.600E+12 0.000 17690.01 NC7H16+C2H3<=>C7H15-1+C2H4 1.000E+12 0.000 18000.00 NC7H16+C2H3<=>C7H15-2+C2H4 8.000E+11 0.000 16799.95 NC7H16+C2H3<=>C7H15-3+C2H4 8.000E+11 0.000 16799.95 NC7H16+C2H3<=>C7H15-4+C2H4 4.000E+11 0.000 16799.95 !############################################ CLASS 3 ########################################## C7H15-3<=>C6H12-1+CH3 2.651E+09 1.080 29387.91 C7H15-1<=>C5H11-1+C2H4 3.579E+12 0.310 27238.05 C7H15-2<=>P-C4H9+C3H6 1.029E+12 0.500 27650.10 C7H15-3<=>C4H8-1+N-C3H7 1.029E+12 0.500 27650.10 C7H15-4<=>C2H5+C5H10-1 1.029E+12 0.500 27650.10 C7H14-1+H<=>C7H15-1 1.636E+11 0.510 2619.98 C7H14-2+H<=>C7H15-2 1.636E+11 0.510 2619.98 C7H14-1+H<=>C7H15-2 2.220E+11 0.510 1229.92 C7H14-2+H<=>C7H15-3 1.636E+11 0.510 2619.98 C7H14-3+H<=>C7H15-3 1.636E+11 0.510 2619.98 C7H14-3+H<=>C7H15-4 1.636E+11 0.510 2619.98 !############################################ CLASS 4 ########################################## C7H15-1<=>C7H15-4 2.801E+00 3.200 16558.08 C7H15-1<=>C7H15-3 6.590E+02 2.550 10960.09 C7H15-1<=>C7H15-2 3.881E+00 3.080 11020.08 C7H15-2<=>C7H15-3 3.467E+00 3.320 16140.06 !############################################ CLASS 5 #################################### C7H14-1+OH<=>C7H131-3+H2O 2.406E+08 1.610 -34.89 C7H14-1+OH<=>C7H131-4+H2O 2.406E+08 1.610 -34.89 C7H14-1+OH<=>C7H131-5+H2O 2.406E+08 1.610 -34.89 C7H14-1+OH<=>C7H131-6+H2O 2.406E+08 1.610 -34.89 C7H14-1+OH<=>C7H131-7+H2O 2.406E+08 1.610 -34.89 C7H14-2+OH<=>C7H131-3+H2O 2.406E+08 1.610 -34.89 C7H14-2+OH<=>C7H132-4+H2O 2.406E+08 1.610 -34.89 C7H14-2+OH<=>C7H132-5+H2O 2.406E+08 1.610 -34.89 C7H14-2+OH<=>C7H132-6+H2O 2.406E+08 1.610 -34.89 C7H14-2+OH<=>C7H132-7+H2O 2.406E+08 1.610 -34.89 C7H14-3+OH<=>C7H133-1+H2O 2.406E+08 1.610 -34.89 C7H14-3+OH<=>C7H132-4+H2O 2.406E+08 1.610 -34.89 C7H14-3+OH<=>C7H133-5+H2O 2.406E+08 1.610 -34.89 C7H14-3+OH<=>C7H133-6+H2O 2.406E+08 1.610 -34.89 C7H14-3+OH<=>C7H133-7+H2O 2.406E+08 1.610 -34.89 C7H14-3+HO2<=>C7H133-1+H2O2 2.347E+02 3.370 13719.89 C7H14-3+HO2<=>C7H132-4+H2O2 2.347E+02 3.370 13719.89 C7H14-3+HO2<=>C7H133-5+H2O2 2.347E+02 3.370 13719.89 C7H14-3+HO2<=>C7H133-6+H2O2 2.347E+02 3.370 13719.89 C7H14-3+HO2<=>C7H133-7+H2O2 2.347E+02 3.370 13719.89 C7H14-2+HO2<=>C7H131-3+H2O2 2.347E+02 3.370 13719.89 C7H14-2+HO2<=>C7H132-4+H2O2 2.347E+02 3.370 13719.89 C7H14-2+HO2<=>C7H132-5+H2O2 2.347E+02 3.370 13719.89 C7H14-2+HO2<=>C7H132-6+H2O2 2.347E+02 3.370 13719.89 C7H14-2+HO2<=>C7H132-7+H2O2 2.347E+02 3.370 13719.89 C7H14-1+HO2<=>C7H131-3+H2O2 2.347E+02 3.370 13719.89 C7H14-1+HO2<=>C7H131-4+H2O2 2.347E+02 3.370 13719.89 C7H14-1+HO2<=>C7H131-5+H2O2 2.347E+02 3.370 13719.89 C7H14-1+HO2<=>C7H131-6+H2O2 2.347E+02 3.370 13719.89 C7H14-1+HO2<=>C7H131-7+H2O2 2.347E+02 3.370 13719.89 C7H14-2+H<=>C7H131-3+H2 5.019E+06 2.400 4471.08 C7H14-2+H<=>C7H132-4+H2 5.019E+06 2.400 4471.08 C7H14-2+H<=>C7H132-5+H2 5.019E+06 2.400 4471.08 C7H14-2+H<=>C7H132-6+H2 5.019E+06 2.400 4471.08 C7H14-2+H<=>C7H132-7+H2 5.019E+06 2.400 4471.08 C7H14-3+H<=>C7H133-1+H2 5.019E+06 2.400 4471.08 C7H14-3+H<=>C7H132-4+H2 5.019E+06 2.400 4471.08 C7H14-3+H<=>C7H133-5+H2 5.019E+06 2.400 4471.08 C7H14-3+H<=>C7H133-6+H2 5.019E+06 2.400 4471.08 C7H14-3+H<=>C7H133-7+H2 5.019E+06 2.400 4471.08 C7H14-1+H<=>C7H131-3+H2 5.019E+06 2.400 4471.08 C7H14-1+H<=>C7H131-4+H2 5.019E+06 2.400 4471.08 C7H14-1+H<=>C7H131-5+H2 5.019E+06 2.400 4471.08 C7H14-1+H<=>C7H131-6+H2 5.019E+06 2.400 4471.08 C7H14-1+H<=>C7H131-7+H2 5.019E+06 2.400 4471.08 C7H14-3+CH3<=>C7H133-1+CH4 1.210E+01 3.460 5481.12 C7H14-3+CH3<=>C7H132-4+CH4 1.210E+01 3.460 5481.12 C7H14-3+CH3<=>C7H133-5+CH4 1.210E+01 3.460 5481.12 C7H14-3+CH3<=>C7H133-6+CH4 1.210E+01 3.460 5481.12 C7H14-3+CH3<=>C7H133-7+CH4 1.210E+01 3.460 5481.12 C7H14-2+CH3<=>C7H131-3+CH4 1.210E+01 3.460 5481.12 C7H14-2+CH3<=>C7H132-4+CH4 1.210E+01 3.460 5481.12 C7H14-2+CH3<=>C7H132-5+CH4 1.210E+01 3.460 5481.12 C7H14-2+CH3<=>C7H132-6+CH4 1.210E+01 3.460 5481.12 C7H14-2+CH3<=>C7H132-7+CH4 1.210E+01 3.460 5481.12 C7H14-1+CH3<=>C7H131-3+CH4 1.210E+01 3.460 5481.12 C7H14-1+CH3<=>C7H131-4+CH4 1.210E+01 3.460 5481.12 C7H14-1+CH3<=>C7H131-5+CH4 1.210E+01 3.460 5481.12 C7H14-1+CH3<=>C7H131-6+CH4 1.210E+01 3.460 5481.12 C7H14-1+CH3<=>C7H131-7+CH4 1.210E+01 3.460 5481.12 !############################################ CLASS 6, 7, 8, AND 9 #################################### C7H14-1+OH<=>CH2O+C6H13-1 1.000E+11 0.000 -4000.00 REV / 0.000E+00 0.000 0.00 / C7H14-1+OH<=>CH3CHO+C5H11-1 1.000E+11 0.000 -4000.00 REV / 0.000E+00 0.000 0.00 / C7H14-2+OH<=>CH3CHO+C5H11-1 1.000E+11 0.000 -4000.00 REV / 0.000E+00 0.000 0.00 / C7H14-2+OH<=>C2H5CHO+P-C4H9 1.000E+11 0.000 -4000.00 REV / 0.000E+00 0.000 0.00 / C7H14-3+OH<=>C2H5CHO+P-C4H9 1.000E+11 0.000 -4000.00 REV / 0.000E+00 0.000 0.00 / C7H14-1+O<=>CH2CHO+C5H11-1 1.000E+11 0.000 -1049.95 REV / 0.000E+00 0.000 0.00 / C7H14-2+O<=>CH3CHO+C5H10-1 1.000E+11 0.000 -1049.95 REV / 0.000E+00 0.000 0.00 / C7H14-3+O<=>CH3CHO+C5H10-1 1.000E+11 0.000 -1049.95 REV / 0.000E+00 0.000 0.00 / C7H131-3+HO2<=>C7H13O1-3+OH 9.640E+12 0.000 0.00 C7H131-3+CH3O2<=>C7H13O1-3+CH3O 9.640E+12 0.000 0.00 C7H131-3+C2H5O2<=>C7H13O1-3+C2H5O 9.640E+12 0.000 0.00 C7H132-4+HO2<=>C7H13O2-4+OH 9.640E+12 0.000 0.00 C7H132-4+CH3O2<=>C7H13O2-4+CH3O 9.640E+12 0.000 0.00 C7H132-4+C2H5O2<=>C7H13O2-4+C2H5O 9.640E+12 0.000 0.00 C7H133-5+HO2<=>C7H13O3-5+OH 9.640E+12 0.000 0.00 C7H133-5+CH3O2<=>C7H13O3-5+CH3O 9.640E+12 0.000 0.00 C7H133-5+C2H5O2<=>C7H13O3-5+C2H5O 9.640E+12 0.000 0.00 C7H131-3<=>C4H6+N-C3H7 2.500E+13 0.000 35000.00 REV / 1.000E+11 0.000 9599.90 / C7H131-4<=>C5H10-1+C2H3 2.500E+13 0.000 35000.00 REV / 1.000E+11 0.000 9599.90 / C7H131-4<=>C5H81-3+C2H5 2.500E+13 0.000 35000.00 REV / 1.000E+11 0.000 9599.90 / C7H131-5<=>C4H8-1+A-C3H5 2.500E+13 0.000 35000.00 REV / 1.000E+11 0.000 9599.90 / C7H131-6<=>C3H6+C4H71-4 2.500E+13 0.000 35000.00 REV / 1.000E+11 0.000 9599.90 / C7H131-7<=>C2H4+C5H91-5 2.500E+13 0.000 35000.00 REV / 1.000E+11 0.000 9599.90 / C7H132-5<=>C4H8-1+S-C3H5 2.500E+13 0.000 35000.00 REV / 1.000E+11 0.000 9599.90 / C7H132-6<=>C3H6+C4H71-3 2.500E+13 0.000 35000.00 REV / 1.000E+11 0.000 9599.90 / C7H132-7<=>C2H4+C5H92-5 2.500E+13 0.000 35000.00 REV / 1.000E+11 0.000 9599.90 / C7H133-1<=>C2H4+C5H91-1 2.500E+13 0.000 35000.00 REV / 1.000E+11 0.000 9599.90 / C7H133-6<=>C3H6+C4H71-1 2.500E+13 0.000 35000.00 REV / 1.000E+11 0.000 9599.90 / C7H133-7<=>C2H4+C5H91-3 2.500E+13 0.000 35000.00 REV / 1.000E+11 0.000 9599.90 / C7H14-1<=>P-C4H9+A-C3H5 5.344E+16 0.000 71000.00 REV / 2.137E+13 0.000 0.00 / C7H14-2<=>C4H71-3+N-C3H7 5.344E+16 0.000 71000.00 REV / 2.137E+13 0.000 0.00 / C7H14-3<=>C5H91-3+C2H5 5.344E+16 0.000 71000.00 REV / 2.137E+13 0.000 0.00 / !############################################ CLASS 11 ########################################## C7H15-1+O2<=>C7H15O2-1 8.898E+10 0.230 -1580.07 C7H15-2+O2<=>C7H15O2-2 1.039E+15 -0.920 -130.02 C7H15-3+O2<=>C7H15O2-3 1.039E+15 -0.920 -130.02 C7H15-4+O2<=>C7H15O2-4 1.039E+15 -0.920 -130.02 !############################################ CLASS 12 ########################################## C7H15-1+C7H15O2-1<=>2C7H15O-1 7.000E+12 0.000 -1000.00 C7H15-1+C7H15O2-2<=>C7H15O-1+C7H15O-2 7.000E+12 0.000 -1000.00 C7H15-1+C7H15O2-3<=>C7H15O-1+C7H15O-3 7.000E+12 0.000 -1000.00 C7H15-1+C7H15O2-4<=>C7H15O-1+C7H15O-4 7.000E+12 0.000 -1000.00 C7H15-2+C7H15O2-1<=>C7H15O-2+C7H15O-1 7.000E+12 0.000 -1000.00 C7H15-2+C7H15O2-2<=>2C7H15O-2 7.000E+12 0.000 -1000.00 C7H15-2+C7H15O2-3<=>C7H15O-2+C7H15O-3 7.000E+12 0.000 -1000.00 C7H15-2+C7H15O2-4<=>C7H15O-2+C7H15O-4 7.000E+12 0.000 -1000.00 C7H15-3+C7H15O2-1<=>C7H15O-3+C7H15O-1 7.000E+12 0.000 -1000.00 C7H15-3+C7H15O2-2<=>C7H15O-3+C7H15O-2 7.000E+12 0.000 -1000.00 C7H15-3+C7H15O2-3<=>2C7H15O-3 7.000E+12 0.000 -1000.00 C7H15-3+C7H15O2-4<=>C7H15O-3+C7H15O-4 7.000E+12 0.000 -1000.00 C7H15-4+C7H15O2-1<=>C7H15O-4+C7H15O-1 7.000E+12 0.000 -1000.00 C7H15-4+C7H15O2-2<=>C7H15O-4+C7H15O-2 7.000E+12 0.000 -1000.00 C7H15-4+C7H15O2-3<=>C7H15O-4+C7H15O-3 7.000E+12 0.000 -1000.00 C7H15-4+C7H15O2-4<=>2C7H15O-4 7.000E+12 0.000 -1000.00 !############################################ CLASS 13 ################################### C7H15-1+HO2<=>C7H15O-1+OH 1.227E+13 0.000 -1000.00 C7H15-2+HO2<=>C7H15O-2+OH 1.227E+13 0.000 -1000.00 C7H15-3+HO2<=>C7H15O-3+OH 1.227E+13 0.000 -1000.00 C7H15-4+HO2<=>C7H15O-4+OH 1.227E+13 0.000 -1000.00 !############################################ CLASS 14 ################################### C7H15-1+CH3O2<=>C7H15O-1+CH3O 7.000E+12 0.000 -1000.00 C7H15-2+CH3O2<=>C7H15O-2+CH3O 7.000E+12 0.000 -1000.00 C7H15-3+CH3O2<=>C7H15O-3+CH3O 7.000E+12 0.000 -1000.00 C7H15-4+CH3O2<=>C7H15O-4+CH3O 7.000E+12 0.000 -1000.00 !############################################ CLASS 15 ########################################## C7H15O2-1<=>C7H14OOH1-2 3.012E+07 1.400 28659.89 C7H15O2-1<=>C7H14OOH1-3 1.002E+11 0.130 19469.89 C7H15O2-1<=>C7H14OOH1-4 6.158E+08 0.510 17599.90 C7H15O2-1<=>C7H14OOH1-5 2.713E+10 0.040 19780.11 C7H15O2-2<=>C7H14OOH2-1 7.689E+12 -0.130 34359.94 C7H15O2-2<=>C7H14OOH2-3 3.012E+07 1.400 28659.89 C7H15O2-2<=>C7H14OOH2-4 1.002E+11 0.130 19469.89 C7H15O2-2<=>C7H14OOH2-5 6.158E+08 0.510 17599.90 C7H15O2-2<=>C7H14OOH2-6 2.713E+10 0.040 19780.11 C7H15O2-3<=>C7H14OOH3-1 1.704E+09 0.780 21849.90 C7H15O2-3<=>C7H14OOH3-2 3.012E+07 1.400 28659.89 C7H15O2-3<=>C7H14OOH3-4 3.012E+07 1.400 28659.89 C7H15O2-3<=>C7H14OOH3-5 1.002E+11 0.130 19469.89 C7H15O2-3<=>C7H14OOH3-6 6.158E+08 0.510 17599.90 C7H15O2-3<=>C7H14OOH3-7 2.713E+10 0.040 19780.11 C7H15O2-4<=>C7H14OOH4-1 1.238E+08 1.000 21070.03 C7H15O2-4<=>C7H14OOH4-2 2.004E+11 0.130 19469.89 C7H15O2-4<=>C7H14OOH4-3 6.024E+07 1.400 28659.89 !############################################ CLASS 16 ########################################## C7H15O2-1<=>C7H14-1+HO2 1.330E+10 0.930 29799.95 C7H15O2-2<=>C7H14-1+HO2 1.995E+10 0.930 29799.95 C7H15O2-2<=>C7H14-2+HO2 1.330E+10 0.930 29799.95 C7H15O2-3<=>C7H14-2+HO2 1.330E+10 0.930 29799.95 C7H15O2-3<=>C7H14-3+HO2 1.330E+10 0.930 29799.95 C7H15O2-4<=>C7H14-3+HO2 2.660E+10 0.930 29799.95 !############################################ CLASS 17 ########################################## C7H15O2-1+HO2<=>C7H15O2H-1+O2 1.750E+10 0.000 -3275.10 C7H15O2-2+HO2<=>C7H15O2H-2+O2 1.750E+10 0.000 -3275.10 C7H15O2-3+HO2<=>C7H15O2H-3+O2 1.750E+10 0.000 -3275.10 C7H15O2-4+HO2<=>C7H15O2H-4+O2 1.750E+10 0.000 -3275.10 !############################################ CLASS 18 AND 19 ########################################## C7H15O2-1+CH3O2<=>C7H15O-1+CH3O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / C7H15O2-2+CH3O2<=>C7H15O-2+CH3O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / C7H15O2-3+CH3O2<=>C7H15O-3+CH3O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / C7H15O2-4+CH3O2<=>C7H15O-4+CH3O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / H2O2+C7H15O2-1<=>HO2+C7H15O2H-1 2.400E+12 0.000 10000.00 H2O2+C7H15O2-2<=>HO2+C7H15O2H-2 2.400E+12 0.000 10000.00 H2O2+C7H15O2-3<=>HO2+C7H15O2H-3 2.400E+12 0.000 10000.00 H2O2+C7H15O2-4<=>HO2+C7H15O2H-4 2.400E+12 0.000 10000.00 !############################################ CLASS 20 ########################################## 2C7H15O2-1<=>O2+2C7H15O-1 1.400E+16 -1.610 1859.94 C7H15O2-1+C7H15O2-2<=>C7H15O-1+C7H15O-2+O2 1.400E+16 -1.610 1859.94 C7H15O2-1+C7H15O2-3<=>C7H15O-1+C7H15O-3+O2 1.400E+16 -1.610 1859.94 C7H15O2-1+C7H15O2-4<=>C7H15O-1+C7H15O-4+O2 1.400E+16 -1.610 1859.94 2C7H15O2-2<=>O2+2C7H15O-2 1.400E+16 -1.610 1859.94 C7H15O2-2+C7H15O2-3<=>C7H15O-2+C7H15O-3+O2 1.400E+16 -1.610 1859.94 C7H15O2-2+C7H15O2-4<=>C7H15O-2+C7H15O-4+O2 1.400E+16 -1.610 1859.94 2C7H15O2-3<=>O2+2C7H15O-3 1.400E+16 -1.610 1859.94 C7H15O2-3+C7H15O2-4<=>C7H15O-3+C7H15O-4+O2 1.400E+16 -1.610 1859.94 2C7H15O2-4<=>O2+2C7H15O-4 1.400E+16 -1.610 1859.94 !############################################ CLASS 21 ########################################## C7H15O2H-1<=>C7H15O-1+OH 1.000E+16 0.000 39000.00 C7H15O2H-2=>C7H15O-2+OH 1.000E+16 0.000 39000.00 C7H15O2H-3=>C7H15O-3+OH 1.000E+16 0.000 39000.00 C7H15O2H-4<=>C7H15O-4+OH 1.000E+16 0.000 39000.00 !############################################ CLASS 22 ########################################## CH2O+C6H13-1<=>C7H15O-1 1.000E+11 0.000 11900.10 CH3CHO+C5H11-1<=>C7H15O-2 1.000E+11 0.000 11900.10 C2H5CHO+P-C4H9<=>C7H15O-3 1.000E+11 0.000 11900.10 N-C3H7CHO+N-C3H7<=>C7H15O-4 1.000E+11 0.000 11900.10 !############################################ CLASS 23 ########################################## C7H14OOH1-2<=>C7H14O1-2+OH 1.389E+08 1.290 9890.06 REV / 0.000E+00 0.000 0.00 / C7H14OOH2-1<=>C7H14O1-2+OH 1.389E+08 1.290 9890.06 REV / 0.000E+00 0.000 0.00 / C7H14OOH2-3<=>C7H14O2-3+OH 1.389E+08 1.290 9890.06 REV / 0.000E+00 0.000 0.00 / C7H14OOH3-2<=>C7H14O2-3+OH 1.389E+08 1.290 9890.06 REV / 0.000E+00 0.000 0.00 / C7H14OOH3-4<=>C7H14O3-4+OH 1.389E+08 1.290 9890.06 REV / 0.000E+00 0.000 0.00 / C7H14OOH4-3<=>C7H14O3-4+OH 1.389E+08 1.290 9890.06 REV / 0.000E+00 0.000 0.00 / C7H14OOH1-3<=>C7H14O1-3+OH 6.130E+15 -1.080 18440.01 REV / 0.000E+00 0.000 0.00 / C7H14OOH2-4<=>C7H14O2-4+OH 6.130E+15 -1.080 18440.01 REV / 0.000E+00 0.000 0.00 / C7H14OOH3-1<=>C7H14O1-3+OH 6.130E+15 -1.080 18440.01 REV / 0.000E+00 0.000 0.00 / C7H14OOH3-5<=>C7H14O3-5+OH 6.130E+15 -1.080 18440.01 REV / 0.000E+00 0.000 0.00 / C7H14OOH4-2<=>C7H14O2-4+OH 6.130E+15 -1.080 18440.01 REV / 0.000E+00 0.000 0.00 / C7H14OOH1-4<=>C7H14O1-4+OH 6.974E+09 0.100 9330.07 REV / 0.000E+00 0.000 0.00 / C7H14OOH2-5<=>C7H14O2-5+OH 6.974E+09 0.100 9330.07 REV / 0.000E+00 0.000 0.00 / C7H14OOH3-6<=>C7H14O2-5+OH 6.974E+09 0.100 9330.07 REV / 0.000E+00 0.000 0.00 / C7H14OOH4-1<=>C7H14O1-4+OH 6.974E+09 0.100 9330.07 REV / 0.000E+00 0.000 0.00 / C7H14OOH1-5<=>C7H14O1-5+OH 9.621E+07 0.690 10969.89 REV / 0.000E+00 0.000 0.00 / C7H14OOH2-6<=>C7H14O2-6+OH 9.621E+07 0.690 10969.89 REV / 0.000E+00 0.000 0.00 / C7H14OOH3-7<=>C7H14O1-5+OH 9.621E+07 0.690 10969.89 REV / 0.000E+00 0.000 0.00 / !############################################ CLASS 24 ########################################## C7H14OOH1-2<=>C7H14-1+HO2 1.016E+10 0.790 15099.90 C7H14OOH2-1<=>C7H14-1+HO2 1.016E+10 0.790 15099.90 C7H14OOH2-3<=>C7H14-2+HO2 1.016E+10 0.790 15099.90 C7H14OOH3-2<=>C7H14-2+HO2 1.016E+10 0.790 15099.90 C7H14OOH3-4<=>C7H14-3+HO2 1.016E+10 0.790 15099.90 C7H14OOH4-3<=>C7H14-3+HO2 1.016E+10 0.790 15099.90 !############################################ CLASS 25 ########################################## C7H14OOH1-3<=>OH+CH2O+C6H12-1 1.319E+06 2.400 22789.91 REV / 0.000E+00 0.000 0.00 / C7H14OOH2-4<=>OH+CH3CHO+C5H10-1 1.319E+06 2.400 22789.91 REV / 0.000E+00 0.000 0.00 / C7H14OOH3-1<=>OH+N-C4H9CHO+C2H4 1.319E+06 2.400 22789.91 REV / 0.000E+00 0.000 0.00 / C7H14OOH3-5<=>OH+C2H5CHO+C4H8-1 1.319E+06 2.400 22789.91 REV / 0.000E+00 0.000 0.00 / C7H14OOH4-2<=>OH+N-C3H7CHO+C3H6 1.319E+06 2.400 22789.91 REV / 0.000E+00 0.000 0.00 / !############################################ CLASS 26 ########################################## C7H14OOH1-2+O2<=>C7H14OOH1-2O2 4.449E+14 -0.920 -130.02 C7H14OOH1-3+O2<=>C7H14OOH1-3O2 4.449E+14 -0.920 -130.02 C7H14OOH1-4+O2<=>C7H14OOH1-4O2 4.449E+14 -0.920 -130.02 C7H14OOH1-5+O2<=>C7H14OOH1-5O2 4.449E+14 -0.920 -130.02 C7H14OOH2-1+O2<=>C7H14OOH2-1O2 1.034E+11 0.230 -1580.07 C7H14OOH2-3+O2<=>C7H14OOH2-3O2 4.449E+14 -0.920 -130.02 C7H14OOH2-4+O2<=>C7H14OOH2-4O2 4.449E+14 -0.920 -130.02 C7H14OOH2-5+O2<=>C7H14OOH2-5O2 4.449E+14 -0.920 -130.02 C7H14OOH2-6+O2<=>C7H14OOH2-6O2 4.449E+14 -0.920 -130.02 C7H14OOH3-1+O2<=>C7H14OOH3-1O2 1.034E+11 0.230 -1580.07 C7H14OOH3-2+O2<=>C7H14OOH3-2O2 4.449E+14 -0.920 -130.02 C7H14OOH3-4+O2<=>C7H14OOH3-4O2 4.449E+14 -0.920 -130.02 C7H14OOH3-5+O2<=>C7H14OOH3-5O2 4.449E+14 -0.920 -130.02 C7H14OOH3-6+O2<=>C7H14OOH3-6O2 4.449E+14 -0.920 -130.02 C7H14OOH3-7+O2<=>C7H14OOH3-7O2 4.449E+14 -0.920 -130.02 C7H14OOH4-1+O2<=>C7H14OOH4-1O2 1.034E+11 0.230 -1580.07 C7H14OOH4-2+O2<=>C7H14OOH4-2O2 4.449E+14 -0.920 -130.02 C7H14OOH4-3+O2<=>C7H14OOH4-3O2 4.449E+14 -0.920 -130.02 !############################################ CLASS 27 ########################################## C7H14OOH1-2O2<=>NC7KET12+OH 1.220E+07 1.600 27900.10 C7H14OOH1-3O2<=>NC7KET13+OH 2.628E+03 2.400 19900.10 C7H14OOH1-4O2<=>NC7KET14+OH 6.280E+02 2.200 17400.10 C7H14OOH1-5O2<=>NC7KET15+OH 5.574E+02 1.800 16599.90 C7H14OOH2-1O2<=>NC7KET21+OH 2.763E+08 1.200 25700.05 C7H14OOH2-3O2<=>NC7KET23+OH 1.748E+08 1.700 26000.00 C7H14OOH2-4O2<=>NC7KET24+OH 4.471E+02 3.100 17500.00 C7H14OOH2-5O2<=>NC7KET25+OH 1.184E+02 2.600 16200.05 C7H14OOH2-6O2<=>NC7KET26+OH 7.775E+03 1.900 14900.10 C7H14OOH3-1O2<=>NC7KET31+OH 5.786E+01 2.900 17000.00 C7H14OOH3-2O2<=>NC7KET32+OH 1.748E+08 1.700 26000.00 C7H14OOH3-4O2<=>NC7KET34+OH 1.748E+08 1.700 26000.00 C7H14OOH3-5O2<=>NC7KET35+OH 4.471E+02 3.100 17500.00 C7H14OOH3-6O2<=>NC7KET36+OH 1.184E+02 2.600 16200.05 C7H14OOH3-7O2<=>NC7KET37+OH 7.775E+03 1.900 14900.10 C7H14OOH4-1O2<=>NC7KET41+OH 3.768E+02 2.200 15299.95 C7H14OOH4-2O2<=>NC7KET42+OH 4.471E+02 3.100 17500.00 C7H14OOH4-3O2<=>NC7KET43+OH 1.748E+08 1.700 26000.00 !############################################ CLASS 28 ########################################## NC7KET12<=>N-C5H11CHO+HCO+OH 6.065E+15 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC7KET13<=>N-C4H9CHO+CH2CHO+OH 6.065E+15 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC7KET14<=>N-C3H7CHO+CH2CH2CHO+OH 6.065E+15 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC7KET15<=>C2H5CHO+C3H6CHO-1+OH 6.065E+15 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC7KET21<=>CH2O+N-C5H11CO+OH 6.065E+15 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC7KET23<=>N-C4H9CHO+CH3CO+OH 6.065E+15 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC7KET24<=>N-C3H7CHO+CH3COCH2+OH 6.065E+15 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC7KET25<=>C2H5CHO+CH2CH2COCH3+OH 6.065E+15 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC7KET26<=>CH3CHO+C3H6COCH3-1+OH 6.065E+15 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC7KET31<=>CH2O+N-C4H9COCH2+OH 6.065E+15 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC7KET32<=>CH3CHO+N-C4H9CO+OH 6.065E+15 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC7KET34<=>N-C3H7CHO+C2H5CO+OH 6.065E+15 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC7KET35<=>C2H5CHO+C2H5COCH2+OH 6.065E+15 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC7KET36<=>CH3CHO+C2H5COC2H4P+OH 6.065E+15 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC7KET37<=>CH2O+C3H6COC2H5-1+OH 6.065E+15 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC7KET41<=>CH2O+NC3H7COC2H4P+OH 6.065E+15 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC7KET42<=>CH3CHO+N-C3H7COCH2+OH 6.065E+15 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC7KET43<=>C2H5CHO+N-C3H7CO+OH 6.065E+15 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / !############################################ CLASS 29 ########################################## C7H14O1-2+OH<=>P-C4H9+C2H3CHO+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O1-3+OH<=>C6H12-1+HCO+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O1-4+OH<=>C5H10-1+CH2CHO+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O1-5+OH<=>C4H8-1+CH2CH2CHO+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O2-3+OH<=>MVK+N-C3H7+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O2-4+OH<=>CH3CO+C5H10-1+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O2-5+OH<=>CH3COCH2+C4H8-1+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O2-6+OH<=>CH2CH2COCH3+C3H6+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O3-4+OH<=>C2H5COC2H3+C2H5+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O3-5+OH<=>C2H5CO+C4H8-1+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O1-2+OH<=>CH2CO+C5H11-1+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O1-3+OH<=>C2H4+N-C4H9CO+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O1-4+OH<=>C2H4+N-C3H7COCH2+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O1-5+OH<=>C2H4+C2H5COC2H4P+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O2-3+OH<=>CH3CHCO+P-C4H9+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O2-4+OH<=>C3H6+N-C3H7CO+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O2-5+OH<=>C3H6+C2H5COCH2+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O2-6+OH<=>CH3CHO+C5H91-4+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O3-4+OH<=>C2H5CHCO+N-C3H7+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O3-5+OH<=>C2H5CHO+C4H71-2+H2O 1.045E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C7H14O1-2+HO2<=>P-C4H9+C2H3CHO+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O1-3+HO2<=>C6H12-1+HCO+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O1-4+HO2<=>C5H10-1+CH2CHO+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O1-5+HO2<=>C4H8-1+CH2CH2CHO+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O2-3+HO2<=>MVK+N-C3H7+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O2-4+HO2<=>CH3CO+C5H10-1+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O2-5+HO2<=>CH3COCH2+C4H8-1+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O2-6+HO2<=>CH2CH2COCH3+C3H6+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O3-4+HO2<=>C2H5COC2H3+C2H5+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O3-5+HO2<=>C2H5CO+C4H8-1+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O1-2+HO2<=>CH2CO+C5H11-1+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O1-3+HO2<=>C2H4+N-C4H9CO+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O1-4+HO2<=>C2H4+N-C3H7COCH2+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O1-5+HO2<=>C2H4+C2H5COC2H4P+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O2-3+HO2<=>CH3CHCO+P-C4H9+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O2-4+HO2<=>C3H6+N-C3H7CO+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O2-5+HO2<=>C3H6+C2H5COCH2+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O2-6+HO2<=>CH3CHO+C5H91-4+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O3-4+HO2<=>C2H5CHCO+N-C3H7+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C7H14O3-5+HO2<=>C2H5CHO+C4H71-2+H2O2 1.988E+13 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / !############################################ CLASS 30 ########################################## N-C4H9COCH2<=>P-C4H9+CH2CO 2.000E+13 0.000 31000.00 REV / 2.000E+11 0.000 7349.90 / N-C5H11CHO+O2<=>N-C5H11CO+HO2 2.000E+13 0.500 42200.05 REV / 1.000E+07 0.000 40000.00 / N-C5H11CHO+OH<=>N-C5H11CO+H2O 3.582E+10 0.760 -340.11 REV / 2.317E+10 0.760 31200.05 / N-C5H11CHO+H<=>N-C5H11CO+H2 4.000E+13 0.000 4200.05 REV / 1.800E+13 0.000 24000.00 / N-C5H11CHO+O<=>N-C5H11CO+OH 5.000E+12 0.000 1789.91 REV / 1.000E+12 0.000 19000.00 / N-C5H11CHO+HO2<=>N-C5H11CO+H2O2 2.800E+12 0.000 13599.90 REV / 1.000E+12 0.000 10000.00 / N-C5H11CHO+CH3<=>N-C5H11CO+CH4 1.700E+12 0.000 8440.01 REV / 1.500E+13 0.000 28000.00 / N-C5H11CHO+CH3O<=>N-C5H11CO+CH3OH 1.150E+11 0.000 1280.11 REV / 3.000E+11 0.000 18000.00 / N-C5H11CHO+CH3O2<=>N-C5H11CO+CH3O2H 1.000E+12 0.000 9500.00 REV / 2.500E+10 0.000 10000.00 / N-C5H11CO<=>C5H11-1+CO 1.000E+11 0.000 9599.90 REV / 1.000E+11 0.000 0.00 / !################################ CLASS 31 ############################ C7H14OOH1-2O2<=>C7POOH12-4 2.465E+11 0.130 19469.89 C7H14OOH1-4O2<=>C7POOH14-2 2.465E+11 0.130 19469.89 C7H14OOH1-4O2<=>C7POOH14-6 2.465E+11 0.130 19469.89 C7H14OOH1-5O2<=>C7POOH15-3 2.465E+11 0.130 19469.89 C7H14OOH1-5O2<=>C7POOH15-7 1.761E+09 0.780 21849.90 C7H14OOH2-1O2<=>C7POOH12-3 2.465E+11 0.130 19469.89 C7H14OOH2-3O2<=>C7POOH23-1 1.761E+09 0.780 21849.90 C7H14OOH2-3O2<=>C7POOH23-5 2.465E+11 0.130 19469.89 C7H14OOH2-5O2<=>C7POOH25-3 2.465E+11 0.130 19469.89 C7H14OOH2-5O2<=>C7POOH25-7 1.761E+09 0.780 21849.90 C7H14OOH2-6O2<=>C7POOH26-4 2.465E+11 0.130 19469.89 C7H14OOH3-2O2<=>C7POOH23-4 2.465E+11 0.130 19469.89 C7H14OOH3-4O2<=>C7POOH34-2 2.465E+11 0.130 19469.89 C7H14OOH3-4O2<=>C7POOH34-6 2.465E+11 0.130 19469.89 C7H14OOH3-6O2<=>C7POOH25-4 2.465E+11 0.130 19469.89 C7H14OOH3-7O2<=>C7POOH15-3 2.465E+11 0.130 19469.89 C7H14OOH4-1O2<=>C7POOH14-3 2.465E+11 0.130 19469.89 C7H14OOH4-3O2<=>C7POOH34-1 1.761E+09 0.780 21849.90 C7H14OOH4-3O2<=>C7POOH34-5 2.465E+11 0.130 19469.89 C7POOH14-2<=>C7H131-4OOH+HO2 1.829E+10 0.790 15099.90 C7POOH12-3<=>C7H132-1OOH+HO2 1.829E+10 0.790 15099.90 C7POOH23-1<=>C7H131-3OOH+HO2 1.829E+10 0.790 15099.90 C7POOH25-3<=>C7H132-5OOH+HO2 1.829E+10 0.790 15099.90 C7POOH23-4<=>C7H133-2OOH+HO2 1.829E+10 0.790 15099.90 C7POOH34-2<=>C7H132-4OOH+HO2 1.829E+10 0.790 15099.90 C7POOH25-4<=>C7H133-6OOH+HO2 1.829E+10 0.790 15099.90 C7POOH14-3<=>C7H133-1OOH+HO2 1.829E+10 0.790 15099.90 C7POOH34-5<=>C7H133-5OOH+HO2 1.829E+10 0.790 15099.90 C7H131-3OOH<=>C2H3+N-C4H9CHO+OH 1.000E+16 0.000 39000.00 C7H131-4OOH<=>A-C3H5+N-C3H7CHO+OH 1.000E+16 0.000 39000.00 C7H132-1OOH<=>C6H111-3+CH2O+OH 1.000E+16 0.000 39000.00 C7H132-4OOH<=>A-C3H5+N-C3H7CHO+OH 1.000E+16 0.000 39000.00 C7H132-5OOH<=>C4H71-4+C2H5CHO+OH 1.000E+16 0.000 39000.00 C7H133-1OOH<=>C6H111-3+CH2O+OH 1.000E+16 0.000 39000.00 C7H133-2OOH<=>C5H91-3+CH3CHO+OH 1.000E+16 0.000 39000.00 C7H133-5OOH<=>C4H71-3+C2H5CHO+OH 1.000E+16 0.000 39000.00 C7H133-6OOH<=>C5H91-3+CH3CHO+OH 1.000E+16 0.000 39000.00 C7POOH12-4<=>C7O24-1OOH+OH 4.579E+15 -1.080 18440.01 C7POOH14-2<=>C7O24-1OOH+OH 4.579E+15 -1.080 18440.01 C7POOH14-6<=>C7O46-1OOH+OH 4.579E+15 -1.080 18440.01 C7POOH15-3<=>C7O35-1OOH+OH 4.579E+15 -1.080 18440.01 C7POOH15-7<=>C7O57-1OOH+OH 4.579E+15 -1.080 18440.01 C7POOH12-3<=>C7O13-2OOH+OH 4.579E+15 -1.080 18440.01 C7POOH23-1<=>C7O13-2OOH+OH 4.579E+15 -1.080 18440.01 C7POOH23-5<=>C7O35-2OOH+OH 4.579E+15 -1.080 18440.01 C7POOH25-3<=>C7O35-2OOH+OH 4.579E+15 -1.080 18440.01 C7POOH25-7<=>C7O57-2OOH+OH 4.579E+15 -1.080 18440.01 C7POOH26-4<=>C7O46-2OOH+OH 4.579E+15 -1.080 18440.01 C7POOH23-4<=>C7O24-3OOH+OH 4.579E+15 -1.080 18440.01 C7POOH34-2<=>C7O24-3OOH+OH 4.579E+15 -1.080 18440.01 C7POOH34-6<=>C7O46-3OOH+OH 4.579E+15 -1.080 18440.01 C7POOH25-4<=>C7O46-3OOH+OH 4.579E+15 -1.080 18440.01 C7POOH14-3<=>C7O13-4OOH+OH 4.579E+15 -1.080 18440.01 C7POOH34-1<=>C7O13-4OOH+OH 4.579E+15 -1.080 18440.01 C7POOH34-5<=>C7O35-4OOH+OH 4.579E+15 -1.080 18440.01 C7O24-1OOH<=>HCO+C5H10-1+CH2O+OH 1.000E+16 0.000 39000.00 C7O35-1OOH<=>CH3CO+C4H8-1+CH2O+OH 1.000E+16 0.000 39000.00 C7O46-1OOH<=>C2H5CO+C3H6+CH2O+OH 1.000E+16 0.000 39000.00 C7O57-1OOH<=>HCO+C5H10-1+CH2O+OH 1.000E+16 0.000 39000.00 C7O13-2OOH<=>N-C5H11CO+CH2O+OH 1.000E+16 0.000 39000.00 C7O35-2OOH<=>C4H8-1+HCO+CH3CHO+OH 1.000E+16 0.000 39000.00 C7O46-2OOH<=>C3H6+CH3CO+CH3CHO+OH 1.000E+16 0.000 39000.00 C7O57-2OOH<=>C4H8-1+HCO+CH3CHO+OH 1.000E+16 0.000 39000.00 C7O24-3OOH<=>N-C4H9CO+CH3CHO+OH 1.000E+16 0.000 39000.00 C7O46-3OOH<=>C3H6+HCO+C2H5CHO+OH 1.000E+16 0.000 39000.00 C7O13-4OOH<=>CH2O+C2H3+N-C3H7CHO+OH 1.000E+16 0.000 39000.00 C7O35-4OOH<=>N-C3H7CO+C2H5CHO+OH 1.000E+16 0.000 39000.00 !#==========================================================================# !# C5 AND C6 CHEMISTRY # !#==========================================================================# N-C5H12<=>C5H11-1+H 1.375E+17 -0.360 101200.05 REV / 3.610E+13 0.000 0.00 / N-C5H12<=>C5H11-2+H 3.325E+18 -0.763 98799.95 REV / 3.610E+13 0.000 0.00 / N-C5H12<=>C5H11-3+H 1.602E+18 -0.758 98789.91 REV / 3.610E+13 0.000 0.00 / N-C5H12<=>CH3+P-C4H9 6.101E+22 -1.862 89429.97 REV / 4.000E+12 0.000 -596.08 / N-C5H12<=>N-C3H7+C2H5 3.082E+24 -2.269 88440.01 REV / 4.000E+12 0.000 -596.08 / N-C5H12+H<=>C5H11-1+H2 1.880E+05 2.750 6280.11 REV / 1.972E+01 3.386 8609.94 / N-C5H12+H<=>C5H11-2+H2 2.600E+06 2.400 4471.08 REV / 1.128E+01 3.439 9235.90 / N-C5H12+H<=>C5H11-3+H2 1.300E+06 2.400 4471.08 REV / 1.171E+01 3.434 9244.02 / N-C5H12+OH<=>C5H11-1+H2O 1.054E+10 0.970 1590.11 REV / 1.172E+07 1.500 18809.99 / N-C5H12+OH<=>C5H11-2+H2O 9.340E+07 1.610 -34.89 REV / 4.297E+03 2.543 19619.98 / N-C5H12+OH<=>C5H11-3+H2O 4.670E+07 1.610 -34.89 REV / 4.459E+03 2.538 19630.02 / N-C5H12+O<=>C5H11-1+OH 2.092E+06 2.424 4766.01 REV / 1.139E+02 3.041 5684.03 / N-C5H12+O<=>C5H11-2+OH 1.189E+06 2.439 2846.08 REV / 2.678E+00 3.459 6199.09 / N-C5H12+O<=>C5H11-3+OH 5.946E+05 2.439 2846.08 REV / 2.779E+00 3.454 6206.98 / N-C5H12+CH3<=>C5H11-1+CH4 9.040E-01 3.650 7153.92 REV / 8.653E-02 3.840 11020.08 / N-C5H12+CH3<=>C5H11-2+CH4 1.680E+05 2.133 7574.09 REV / 6.650E+02 2.726 13880.02 / N-C5H12+CH3<=>C5H11-3+CH4 8.400E+04 2.133 7574.09 REV / 6.901E+02 2.721 13890.06 / N-C5H12+HO2<=>C5H11-1+H2O2 4.080E+01 3.590 17159.89 REV / 2.477E+00 3.531 3489.96 / N-C5H12+HO2<=>C5H11-2+H2O2 1.264E+02 3.370 13719.89 REV / 3.173E-01 3.714 2483.03 / N-C5H12+HO2<=>C5H11-3+H2O2 6.320E+01 3.370 13719.89 REV / 3.293E-01 3.709 2490.92 / N-C5H12+CH3O2<=>C5H11-1+CH3O2H 4.080E+01 3.590 17159.89 REV / 4.818E+01 3.086 1895.08 / N-C5H12+CH3O2<=>C5H11-2+CH3O2H 1.264E+02 3.370 13719.89 REV / 6.173E+00 3.269 887.91 / N-C5H12+CH3O2<=>C5H11-3+CH3O2H 6.320E+01 3.370 13719.89 REV / 6.406E+00 3.264 896.03 / N-C5H12+C2H5<=>C5H11-1+C2H6 1.000E+11 0.000 13400.10 REV / 3.200E+11 0.000 12299.95 / N-C5H12+C2H5<=>C5H11-2+C2H6 1.000E+11 0.000 10400.10 REV / 1.000E+11 0.000 12900.10 / N-C5H12+C2H5<=>C5H11-3+C2H6 5.000E+10 0.000 10400.10 REV / 1.000E+11 0.000 12900.10 / N-C5H12+C2H3<=>C5H11-1+C2H4 1.000E+12 0.000 18000.00 REV / 2.600E+12 0.000 25400.10 / N-C5H12+C2H3<=>C5H11-2+C2H4 8.000E+11 0.000 16799.95 REV / 2.000E+12 0.000 24200.05 / N-C5H12+C2H3<=>C5H11-3+C2H4 4.000E+11 0.000 16799.95 REV / 2.000E+12 0.000 24200.05 / N-C5H12+C5H11-1<=>C5H11-2+N-C5H12 1.000E+11 0.000 10400.10 REV / 1.000E+11 0.000 12900.10 / N-C5H12+C5H11-1<=>C5H11-3+N-C5H12 5.000E+10 0.000 10400.10 REV / 1.000E+11 0.000 12900.10 / N-C5H12+C5H11-2<=>C5H11-3+N-C5H12 5.000E+10 0.000 12299.95 REV / 1.000E+11 0.000 12299.95 / N-C5H12+O2CHO<=>C5H11-1+HO2CHO 1.680E+13 0.000 20440.01 REV / 1.368E+00 3.110 2294.93 / N-C5H12+O2CHO<=>C5H11-2+HO2CHO 1.120E+13 0.000 17690.01 REV / 4.306E+03 2.130 4146.99 / N-C5H12+O2CHO<=>C5H11-3+HO2CHO 5.600E+12 0.000 17690.01 REV / 4.318E+03 2.130 4148.90 / N-C5H12+CH3O<=>C5H11-1+CH3OH 3.000E+11 0.000 7000.00 REV / 1.200E+10 0.000 9200.05 / N-C5H12+CH3O<=>C5H11-2+CH3OH 2.200E+11 0.000 5000.00 REV / 9.000E+09 0.000 7200.05 / N-C5H12+CH3O<=>C5H11-3+CH3OH 1.100E+11 0.000 5000.00 REV / 9.000E+09 0.000 7200.05 / N-C5H12+O2<=>C5H11-1+HO2 4.200E+13 0.000 52799.95 REV / 2.311E+10 0.288 445.98 / N-C5H12+O2<=>C5H11-2+HO2 2.800E+13 0.000 50159.89 REV / 6.370E+08 0.691 231.12 / N-C5H12+O2<=>C5H11-3+HO2 1.400E+13 0.000 50159.89 REV / 6.611E+08 0.686 239.01 / C5H11-1<=>C2H4+N-C3H7 3.205E+12 0.451 29429.97 REV / 8.800E+03 2.480 6130.02 / C5H11-1<=>H+C5H10-1 3.354E+11 0.608 35640.06 REV / 2.500E+11 0.510 2619.98 / C5H11-1<=>C5H11-2 3.875E+09 0.353 19760.04 REV / 1.602E+08 0.756 22200.05 / C5H11-2<=>C3H6+C2H5 1.223E+12 0.635 29359.94 REV / 8.800E+03 2.480 6130.02 / C5H11-2<=>C5H10-1+H 2.353E+10 1.011 36679.97 REV / 4.240E+11 0.510 1229.92 / C5H11-2<=>C5H10-2+H 3.988E+11 0.410 35219.89 REV / 2.500E+11 0.510 2619.98 / C5H11-3<=>C4H8-1+CH3 6.343E+10 1.119 30460.09 REV / 1.760E+04 2.480 6130.02 / C5H11-3<=>C5H10-2+H 8.277E+11 0.405 35229.92 REV / 2.500E+11 0.510 2619.98 / C5H10-1<=>C2H5+A-C3H5 9.864E+21 -2.086 75059.99 REV / 4.000E+12 0.000 -596.08 / C5H10-1+H<=>C5H91-3+H2 3.376E+05 2.360 206.98 REV / 3.096E+05 2.530 20320.03 / C5H10-1+H<=>C5H91-4+H2 1.300E+06 2.400 4471.08 REV / 2.777E+02 3.170 11239.96 / C5H10-1+H<=>C5H91-5+H2 6.650E+05 2.540 6755.98 REV / 2.193E+03 2.960 11020.08 / C5H10-1+O<=>C5H91-3+OH 6.600E+05 2.430 1210.09 REV / 2.658E+05 2.600 19229.92 / C5H10-1+O<=>C5H91-4+OH 5.510E+05 2.450 2830.07 REV / 5.169E+01 3.220 7505.02 / C5H10-1+O<=>C5H91-5+OH 9.800E+05 2.430 4750.00 REV / 1.419E+03 2.850 6914.91 / C5H10-1+OH<=>C5H91-3+H2O 2.764E+04 2.640 -1918.98 REV / 1.097E+05 2.810 33349.90 / C5H10-1+OH<=>C5H91-4+H2O 4.670E+07 1.610 -34.89 REV / 4.319E+04 2.380 21890.06 / C5H10-1+OH<=>C5H91-5+H2O 5.270E+09 0.970 1586.04 REV / 7.524E+07 1.390 21000.00 / C5H10-1+CH3<=>C5H91-3+CH4 3.690E+00 3.310 4001.91 REV / 8.840E+01 3.480 24590.11 / C5H10-1+CH3<=>C5H91-4+CH4 1.510E+00 3.460 5481.12 REV / 8.426E-03 4.230 12729.92 / C5H10-1+CH3<=>C5H91-5+CH4 4.521E-01 3.650 7153.92 REV / 3.895E-02 4.070 11890.06 / C5H10-1+O2<=>C5H91-3+HO2 2.200E+12 0.000 37219.89 REV / 3.665E+10 0.490 -152.01 / C5H10-1+O2<=>C5H91-4+HO2 2.000E+13 0.000 49640.06 REV / 7.760E+07 1.090 -1071.94 / C5H10-1+O2<=>C5H91-5+HO2 3.000E+13 0.000 52289.91 REV / 1.797E+09 0.750 -931.88 / C5H10-1+HO2<=>C5H91-3+H2O2 4.820E+03 2.550 10530.11 REV / 1.136E+05 2.390 14330.07 / C5H10-1+HO2<=>C5H91-4+H2O2 9.640E+03 2.600 13909.89 REV / 5.292E+01 3.040 4371.89 / C5H10-1+HO2<=>C5H91-5+H2O2 2.380E+04 2.550 16489.96 REV / 2.017E+03 2.640 4445.98 / C5H10-1+CH3O2<=>C5H91-3+CH3O2H 4.820E+03 2.550 10530.11 REV / 2.366E+05 2.210 11309.99 / C5H10-1+CH3O2<=>C5H91-4+CH3O2H 9.640E+03 2.600 13909.89 REV / 1.102E+02 2.860 1352.06 / C5H10-1+CH3O2<=>C5H91-5+CH3O2H 2.380E+04 2.550 16489.96 REV / 4.200E+03 2.470 1425.91 / C5H10-1+CH3O<=>C5H91-3+CH3OH 4.000E+01 2.900 8608.99 REV / 1.769E+01 3.090 26989.96 / C5H10-1+CH3O<=>C5H91-4+CH3OH 1.450E+11 0.000 4570.98 REV / 1.493E+07 0.790 9610.90 / C5H10-1+CH3O<=>C5H91-5+CH3OH 2.170E+11 0.000 6457.93 REV / 3.450E+08 0.450 8988.05 / C5H10-2+H<=>C5H91-3+H2 1.730E+05 2.500 2492.11 REV / 4.561E+06 2.060 19750.00 / C5H10-2+H<=>C5H92-4+H2 3.376E+05 2.360 206.98 REV / 4.361E+06 2.100 20330.07 / C5H10-2+H<=>C5H92-5+H2 6.651E+05 2.540 6755.98 REV / 3.085E+04 2.540 11030.11 / C5H10-2+O<=>C5H91-3+OH 4.410E+05 2.420 3150.10 REV / 5.107E+06 1.980 18309.99 / C5H10-2+O<=>C5H92-4+OH 9.900E+05 2.430 1210.09 REV / 5.617E+06 2.170 19239.96 / C5H10-2+O<=>C5H92-5+OH 9.800E+05 2.430 4750.00 REV / 1.996E+04 2.420 6930.93 / C5H10-2+OH<=>C5H91-3+H2O 3.120E+06 2.000 -298.04 REV / 3.562E+08 1.560 32109.94 / C5H10-2+OH<=>C5H92-4+H2O 2.764E+04 2.640 -1918.98 REV / 1.546E+06 2.380 33359.94 / C5H10-2+OH<=>C5H92-5+H2O 5.270E+09 0.970 1586.04 REV / 1.058E+09 0.960 21020.08 / C5H10-2+CH3<=>C5H91-3+CH4 2.210E+00 3.500 5674.95 REV / 1.522E+03 3.060 23409.89 / C5H10-2+CH3<=>C5H92-4+CH4 3.690E+00 3.310 4001.91 REV / 1.245E+03 3.050 24609.94 / C5H10-2+CH3<=>C5H92-5+CH4 4.521E-01 3.650 7153.92 REV / 5.478E-01 3.640 11909.89 / C5H10-2+O2<=>C5H91-3+HO2 3.300E+12 0.000 39900.10 REV / 1.581E+12 -0.110 -326.00 / C5H10-2+O2<=>C5H92-4+HO2 2.200E+12 0.000 37219.89 REV / 5.163E+11 0.070 -135.99 / C5H10-2+O2<=>C5H92-5+HO2 3.000E+13 0.000 52289.91 REV / 2.528E+10 0.320 -916.11 / C5H10-2+HO2<=>C5H91-3+H2O2 9.639E+03 2.600 13909.89 REV / 6.532E+06 1.840 14859.94 / C5H10-2+HO2<=>C5H92-4+H2O2 4.820E+03 2.550 10530.11 REV / 1.600E+06 1.960 14349.90 / C5H10-2+HO2<=>C5H92-5+H2O2 2.380E+04 2.550 16489.96 REV / 2.837E+04 2.220 4462.00 / C5H10-2+CH3O2<=>C5H91-3+CH3O2H 9.639E+03 2.600 13909.89 REV / 1.360E+07 1.660 11840.11 / C5H10-2+CH3O2<=>C5H92-4+CH3O2H 4.820E+03 2.550 10530.11 REV / 3.332E+06 1.790 11330.07 / C5H10-2+CH3O2<=>C5H92-5+CH3O2H 2.380E+04 2.550 16489.96 REV / 5.908E+04 2.040 1441.92 / C5H10-2+CH3O<=>C5H91-3+CH3OH 9.000E+01 2.950 11989.96 REV / 1.144E+03 2.540 27510.04 / C5H10-2+CH3O<=>C5H92-4+CH3OH 4.000E+01 2.900 8608.99 REV / 2.491E+02 2.670 27010.04 / C5H10-2+CH3O<=>C5H92-5+CH3OH 2.170E+11 0.000 6457.93 REV / 4.853E+09 0.020 9004.06 / C5H91-3+HO2<=>C5H9O1-3+OH 9.640E+12 0.000 0.00 REV / 6.088E+15 -1.070 15719.89 / C5H91-3+CH3O2<=>C5H9O1-3+CH3O 9.640E+12 0.000 0.00 REV / 5.946E+17 -1.650 20479.92 / C5H91-3+C2H5O2<=>C5H9O1-3+C2H5O 9.640E+12 0.000 0.00 REV / 3.893E+14 -0.720 18330.07 / C5H92-4+HO2<=>C5H9O2-4+OH 9.640E+12 0.000 0.00 REV / 7.027E+15 -1.240 15890.06 / C5H92-4+CH3O2<=>C5H9O2-4+CH3O 9.640E+12 0.000 0.00 REV / 6.863E+17 -1.820 20650.10 / C5H92-4+C2H5O2<=>C5H9O2-4+C2H5O 9.640E+12 0.000 0.00 REV / 4.493E+14 -0.890 18489.96 / C5H91-3<=>C4H6+CH3 7.554E+14 -0.520 38520.08 REV / 1.000E+11 0.000 7799.95 / C5H91-3<=>C5H81-3+H 4.733E+11 0.636 42640.06 REV / 2.500E+11 0.510 2619.98 / C5H91-4<=>C3H6+C2H3 5.814E+11 0.170 35849.90 REV / 1.000E+11 0.000 7799.95 / C5H91-5<=>C2H4+A-C3H5 7.157E+16 -1.420 17750.00 REV / 1.000E+11 0.000 7799.95 / C5H92-4<=>C5H81-3+H 2.015E+15 -0.340 46030.11 REV / 1.000E+13 0.000 1200.05 / C5H92-5<=>C2H4+S-C3H5 8.899E+16 -1.180 42179.97 REV / 2.000E+11 0.000 7799.95 / C5H9O1-3<=>C2H3CHO+C2H5 3.131E+19 -1.850 10669.93 REV / 1.000E+11 0.000 9599.90 / C5H9O1-3<=>C2H5CHO+C2H3 1.417E+18 -1.560 23340.11 REV / 1.000E+11 0.000 9599.90 / C5H81-3+OH<=>CH2O+C4H71-3 1.000E+12 0.000 0.00 REV / 1.000E+11 0.000 15000.00 / C5H81-3+OH<=>C2H3CHO+C2H5 1.000E+12 0.000 0.00 REV / 1.000E+11 0.000 15000.00 / C5H81-3+OH<=>CH3CHO+S-C3H5 1.000E+12 0.000 0.00 REV / 1.000E+11 0.000 15000.00 / C5H9O2-4<=>S-C3H5CHO+CH3 5.983E+15 -1.130 9940.97 REV / 1.000E+11 0.000 9599.90 / C5H9O2-4<=>CH3CHO+S-C3H5 1.073E+22 -2.660 29650.10 REV / 1.000E+11 0.000 9599.90 / C5H10-2<=>CH3+C4H71-3 6.486E+19 -1.367 76320.03 REV / 8.000E+12 0.000 -596.08 / C5H11-1+O2<=>C5H10-1+HO2 8.370E-01 3.590 11960.09 REV / 1.307E+00 3.420 27809.99 / C5H11-2+O2<=>C5H10-1+HO2 5.350E-01 3.710 9321.94 REV / 2.021E+01 3.137 22739.96 / C5H11-2+O2<=>C5H10-2+HO2 1.070E+00 3.710 9321.94 REV / 1.406E+00 3.738 25590.11 / C5H11-3+O2<=>C5H10-2+HO2 2.140E+00 3.710 9321.94 REV / 1.355E+00 3.743 25580.07 / C5H11-1+HO2<=>C5H11O-1+OH 9.000E+12 0.000 -1000.00 REV / 1.944E+15 -0.479 26210.09 / C5H11-2+HO2<=>C5H11O-2+OH 9.000E+12 0.000 -1000.00 REV / 3.143E+17 -1.132 28219.89 / C5H11-3+HO2<=>C5H11O-3+OH 9.000E+12 0.000 -1000.00 REV / 3.019E+17 -1.127 28210.09 / C5H11-1+CH3O2<=>C5H11O-1+CH3O 9.000E+12 0.000 -1000.00 REV / 1.216E+14 -0.180 30450.05 / C5H11-2+CH3O2<=>C5H11O-2+CH3O 9.000E+12 0.000 -1000.00 REV / 1.966E+16 -0.833 32460.09 / C5H11-3+CH3O2<=>C5H11O-3+CH3O 9.000E+12 0.000 -1000.00 REV / 1.889E+16 -0.828 32450.05 / C5H11O2-1+N-C5H12<=>C5H11O2H-1+C5H11-1 1.210E+13 0.000 20429.97 REV / 1.440E+10 0.000 15000.00 / C5H11O2-2+N-C5H12<=>C5H11O2H-2+C5H11-1 1.210E+13 0.000 20429.97 REV / 1.440E+10 0.000 15000.00 / C5H11O2-3+N-C5H12<=>C5H11O2H-3+C5H11-1 1.210E+13 0.000 20429.97 REV / 1.440E+10 0.000 15000.00 / C5H11O2-1+N-C5H12<=>C5H11O2H-1+C5H11-2 8.064E+12 0.000 17700.05 REV / 1.440E+10 0.000 15000.00 / C5H11O2-2+N-C5H12<=>C5H11O2H-2+C5H11-2 8.064E+12 0.000 17700.05 REV / 1.440E+10 0.000 15000.00 / C5H11O2-3+N-C5H12<=>C5H11O2H-3+C5H11-2 8.064E+12 0.000 17700.05 REV / 1.440E+10 0.000 15000.00 / C5H11O2-1+N-C5H12<=>C5H11O2H-1+C5H11-3 4.032E+12 0.000 17700.05 REV / 1.440E+10 0.000 15000.00 / C5H11O2-2+N-C5H12<=>C5H11O2H-2+C5H11-3 4.032E+12 0.000 17700.05 REV / 1.440E+10 0.000 15000.00 / C5H11O2-3+N-C5H12<=>C5H11O2H-3+C5H11-3 4.032E+12 0.000 17700.05 REV / 1.440E+10 0.000 15000.00 / C5H11-1+C5H11O2-1<=>2C5H11O-1 9.000E+12 0.000 -1000.00 REV / 5.940E+13 -0.130 29909.89 / C5H11-1+C5H11O2-2<=>C5H11O-1+C5H11O-2 9.000E+12 0.000 -1000.00 REV / 5.285E+13 -0.116 29599.90 / C5H11-1+C5H11O2-3<=>C5H11O-1+C5H11O-3 9.000E+12 0.000 -1000.00 REV / 1.053E+14 -0.116 29599.90 / C5H11-2+C5H11O2-1<=>C5H11O-2+C5H11O-1 9.000E+12 0.000 -1000.00 REV / 9.604E+15 -0.783 31919.93 / C5H11-2+C5H11O2-2<=>2C5H11O-2 9.000E+12 0.000 -1000.00 REV / 8.544E+15 -0.769 31619.98 / C5H11-2+C5H11O2-3<=>C5H11O-2+C5H11O-3 9.000E+12 0.000 -1000.00 REV / 1.703E+16 -0.769 31619.98 / C5H11-3+C5H11O2-1<=>C5H11O-3+C5H11O-1 9.000E+12 0.000 -1000.00 REV / 9.225E+15 -0.778 31919.93 / C5H11-3+C5H11O2-2<=>C5H11O-3+C5H11O-2 9.000E+12 0.000 -1000.00 REV / 8.206E+15 -0.764 31609.94 / C5H11-3+C5H11O2-3<=>2C5H11O-3 9.000E+12 0.000 -1000.00 REV / 1.636E+16 -0.764 31609.94 / C5H11O2-1+C5H11O2-2<=>O2+C5H11O-1+C5H11O-2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / C5H11O2-1+C5H11O2-3<=>O2+C5H11O-1+C5H11O-3 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / C5H11O2-1+CH3O2<=>O2+C5H11O-1+CH3O 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / 2C5H11O2-1<=>O2+2C5H11O-1 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / H2O2+C5H11O2-1<=>HO2+C5H11O2H-1 2.400E+12 0.000 10000.00 REV / 2.400E+12 0.000 10000.00 / C5H11O2-1+HO2<=>C5H11O2H-1+O2 1.750E+10 0.000 -3275.10 REV / 3.746E+13 -0.791 33619.98 / C5H11O2-2+CH3O2<=>O2+C5H11O-2+CH3O 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / C5H11O2-2+C5H11O2-3<=>C5H11O-2+C5H11O-3+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / 2C5H11O2-2<=>O2+2C5H11O-2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / H2O2+C5H11O2-2<=>HO2+C5H11O2H-2 2.400E+12 0.000 10000.00 REV / 2.400E+12 0.000 10000.00 / C5H11O2-2+HO2<=>C5H11O2H-2+O2 1.750E+10 0.000 -3275.10 REV / 4.380E+13 -0.812 33640.06 / C5H11O2-3+CH3O2<=>O2+C5H11O-3+CH3O 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / 2C5H11O2-3<=>O2+2C5H11O-3 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / H2O2+C5H11O2-3<=>HO2+C5H11O2H-3 2.400E+12 0.000 10000.00 REV / 2.400E+12 0.000 10000.00 / C5H11O2-3+HO2<=>C5H11O2H-3+O2 1.750E+10 0.000 -3275.10 REV / 4.380E+13 -0.812 33640.06 / C5H11O2H-1<=>C5H11O-1+OH 1.500E+16 0.000 42500.00 REV / 2.927E+07 1.932 -3021.99 / C5H11O2H-2<=>C5H11O-2+OH 9.450E+15 0.000 41599.90 REV / 1.403E+07 1.968 -4251.91 / C5H11O2H-3<=>C5H11O-3+OH 9.450E+15 0.000 41599.90 REV / 2.797E+07 1.968 -4251.91 / C5H11O-1<=>CH2O+P-C4H9 5.661E+20 -2.247 24960.09 REV / 6.250E+10 0.000 11900.10 / C5H11O-2<=>CH3CHO+N-C3H7 1.689E+22 -2.601 19549.95 REV / 7.500E+10 0.000 11900.10 / C5H11O-3<=>C2H5+C2H5CHO 1.239E+18 -1.199 18590.11 REV / 8.500E+10 0.000 11900.10 / C5H11O2-1<=>C5H11-1+O2 2.338E+20 -1.620 35830.07 REV / 4.520E+12 0.000 0.00 / C5H11O2-2<=>C5H11-2+O2 7.087E+22 -2.287 38150.10 REV / 7.540E+12 0.000 0.00 / C5H11O2-3<=>C5H11-3+O2 3.415E+22 -2.282 38150.10 REV / 7.540E+12 0.000 0.00 / C5H11O2-1<=>C5H10OOH1-2 2.000E+11 0.000 26849.90 REV / 2.083E+10 -0.106 13849.90 / C5H11O2-1<=>C5H10OOH1-3 2.500E+10 0.000 20849.90 REV / 2.604E+09 -0.106 7849.90 / C5H11O2-1<=>C5H10OOH1-4 3.125E+09 0.000 18650.10 REV / 3.255E+08 -0.106 6049.95 / C5H11O2-1<=>C5H10OOH1-5 5.860E+08 0.000 25150.10 REV / 1.379E+09 -0.503 10090.11 / C5H11O2-2<=>C5H10OOH2-1 3.000E+11 0.000 29400.10 REV / 7.790E+11 -0.517 13960.09 / C5H11O2-2<=>C5H10OOH2-3 2.000E+11 0.000 26849.90 REV / 2.698E+10 -0.140 13900.10 / C5H11O2-2<=>C5H10OOH2-4 2.500E+10 0.000 20849.90 REV / 3.372E+09 -0.140 7900.10 / C5H11O2-2<=>C5H10OOH2-5 4.688E+09 0.000 21950.05 REV / 1.217E+10 -0.517 6909.89 / C5H11O2-3<=>C5H10OOH3-1 7.500E+10 0.000 24000.00 REV / 1.948E+11 -0.517 8960.09 / C5H11O2-3<=>C5H10OOH3-2 4.000E+11 0.000 26849.90 REV / 5.396E+10 -0.140 13900.10 / C5H11O2-1<=>C5H10-1+HO2 5.044E+38 -8.110 40489.96 REV / 1.523E+31 -6.660 20510.04 / C5H11O2-2<=>C5H10-1+HO2 5.075E+42 -9.410 41489.96 REV / 2.039E+34 -7.696 16750.00 / C5H11O2-2<=>C5H10-2+HO2 5.044E+38 -8.110 40489.96 REV / 7.050E+28 -5.795 18599.90 / C5H11O2-3<=>C5H10-2+HO2 1.009E+39 -8.110 40489.96 REV / 1.410E+29 -5.795 18599.90 / C5H10OOH1-2<=>C5H10O1-2+OH 6.000E+11 0.000 22000.00 REV / 0.000E+00 0.000 0.00 / C5H10OOH1-3<=>C5H10O1-3+OH 7.500E+10 0.000 15250.00 REV / 0.000E+00 0.000 0.00 / C5H10OOH1-4<=>C5H10O1-4+OH 9.375E+09 0.000 6000.00 REV / 0.000E+00 0.000 0.00 / C5H10OOH1-5<=>C5H10O1-5+OH 1.172E+09 0.000 1799.95 REV / 0.000E+00 0.000 0.00 / C5H10OOH2-1<=>C5H10O1-2+OH 6.000E+11 0.000 22000.00 REV / 0.000E+00 0.000 0.00 / C5H10OOH2-3<=>C5H10O2-3+OH 6.000E+11 0.000 22000.00 REV / 0.000E+00 0.000 0.00 / C5H10OOH2-4<=>C5H10O2-4+OH 7.500E+10 0.000 15250.00 REV / 0.000E+00 0.000 0.00 / C5H10OOH2-5<=>C5H10O1-4+OH 9.375E+09 0.000 6000.00 REV / 0.000E+00 0.000 0.00 / C5H10OOH3-2<=>C5H10O2-3+OH 6.000E+11 0.000 22000.00 REV / 0.000E+00 0.000 0.00 / C5H10OOH3-1<=>C5H10O1-3+OH 7.500E+10 0.000 15250.00 REV / 0.000E+00 0.000 0.00 / C5H10O1-2+OH<=>CH2CO+N-C3H7+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C5H10O1-3+OH<=>C2H4+C2H5CO+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C5H10O1-4+OH<=>CH3COCH2+C2H4+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C5H10O1-5+OH<=>CH2CH2CHO+C2H4+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C5H10O2-3+OH<=>CH3CHCO+C2H5+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C5H10O2-4+OH<=>CH3CO+C3H6+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C5H10O1-2+OH<=>C2H3CHO+C2H5+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C5H10O1-3+OH<=>HCO+C4H8-1+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C5H10O1-4+OH<=>CH2CHO+C3H6+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C5H10O1-5+OH<=>CH2O+C4H71-3+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C5H10O2-3+OH<=>MVK+CH3+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C5H10O2-4+OH<=>CH3CHO+S-C3H5+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C5H10O1-2+HO2<=>CH2CO+N-C3H7+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C5H10O1-3+HO2<=>C2H4+C2H5CO+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C5H10O1-4+HO2<=>CH3COCH2+C2H4+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C5H10O1-5+HO2<=>CH2CH2CHO+C2H4+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C5H10O2-3+HO2<=>CH3CHCO+C2H5+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C5H10O2-4+HO2<=>CH3CO+C3H6+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C5H10O1-2+HO2<=>C2H3CHO+C2H5+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C5H10O1-3+HO2<=>HCO+C4H8-1+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C5H10O1-4+HO2<=>CH2CHO+C3H6+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C5H10O1-5+HO2<=>CH2O+C4H71-3+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C5H10O2-3+HO2<=>MVK+CH3+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C5H10O2-4+HO2<=>CH3CHO+S-C3H5+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C5H10OOH1-2<=>C5H10-1+HO2 3.449E+17 -1.556 17979.92 REV / 1.000E+11 0.000 11000.00 / C5H10OOH2-1<=>C5H10-1+HO2 6.462E+19 -2.231 21049.95 REV / 1.000E+11 0.000 11750.00 / C5H10OOH2-3<=>C5H10-2+HO2 9.651E+19 -2.455 20679.97 REV / 1.000E+11 0.000 11750.00 / C5H10OOH3-2<=>C5H10-2+HO2 9.651E+19 -2.455 20679.97 REV / 1.000E+11 0.000 11750.00 / C5H10OOH1-3<=>OH+CH2O+C4H8-1 8.283E+13 -0.170 30090.11 REV / 0.000E+00 0.000 0.00 / C5H10OOH2-4<=>OH+CH3CHO+C3H6 8.312E+17 -1.400 27169.93 REV / 0.000E+00 0.000 0.00 / C5H10OOH3-1<=>OH+C2H5CHO+C2H4 3.096E+18 -1.730 26820.03 REV / 0.000E+00 0.000 0.00 / C5H10OOH1-2O2<=>C5H10OOH1-2+O2 8.039E+22 -2.295 37969.89 REV / 7.540E+12 0.000 0.00 / C5H10OOH1-3O2<=>C5H10OOH1-3+O2 8.039E+22 -2.295 37969.89 REV / 7.540E+12 0.000 0.00 / C5H10OOH1-4O2<=>C5H10OOH1-4+O2 8.039E+22 -2.295 37969.89 REV / 7.540E+12 0.000 0.00 / C5H10OOH1-5O2<=>C5H10OOH1-5+O2 2.777E+20 -1.623 35690.01 REV / 4.520E+12 0.000 0.00 / C5H10OOH2-1O2<=>C5H10OOH2-1+O2 2.572E+20 -1.620 35650.10 REV / 4.520E+12 0.000 0.00 / C5H10OOH2-3O2<=>C5H10OOH2-3+O2 7.251E+22 -2.290 37909.89 REV / 7.540E+12 0.000 0.00 / C5H10OOH2-4O2<=>C5H10OOH2-4+O2 7.251E+22 -2.290 37909.89 REV / 7.540E+12 0.000 0.00 / C5H10OOH2-5O2<=>C5H10OOH2-5+O2 2.572E+20 -1.620 35650.10 REV / 4.520E+12 0.000 0.00 / C5H10OOH3-1O2<=>C5H10OOH3-1+O2 2.572E+20 -1.620 35650.10 REV / 4.520E+12 0.000 0.00 / C5H10OOH3-2O2<=>C5H10OOH3-2+O2 7.251E+22 -2.290 37909.89 REV / 7.540E+12 0.000 0.00 / C5H10OOH1-2O2<=>NC5KET12+OH 2.000E+11 0.000 26000.00 REV / 2.780E+04 1.354 48950.05 / C5H10OOH1-3O2<=>NC5KET13+OH 2.500E+10 0.000 21000.00 REV / 1.109E+03 1.533 44739.96 / C5H10OOH1-4O2<=>NC5KET14+OH 3.125E+09 0.000 18950.05 REV / 1.386E+02 1.533 42690.01 / C5H10OOH1-5O2<=>NC5KET15+OH 3.907E+08 0.000 22150.10 REV / 2.011E+01 1.504 45880.02 / C5H10OOH2-1O2<=>NC5KET21+OH 1.000E+11 0.000 23450.05 REV / 2.785E+02 1.883 50049.95 / C5H10OOH2-3O2<=>NC5KET23+OH 1.000E+11 0.000 23450.05 REV / 1.346E+03 1.773 49119.98 / C5H10OOH2-4O2<=>NC5KET24+OH 1.250E+10 0.000 17450.05 REV / 5.624E+01 1.946 43909.89 / C5H10OOH2-5O2<=>NC5KET25+OH 1.563E+09 0.000 15650.10 REV / 9.716E+00 1.893 42119.98 / C5H10OOH3-1O2<=>NC5KET31+OH 1.250E+10 0.000 17450.05 REV / 6.548E+01 1.882 44219.89 / C5H10OOH3-2O2<=>NC5KET32+OH 1.000E+11 0.000 23450.05 REV / 9.884E+02 1.781 49390.06 / NC5KET12<=>N-C3H7CHO+HCO+OH 1.050E+16 0.000 41599.90 REV / 0.000E+00 0.000 0.00 / NC5KET13<=>C2H5CHO+CH2CHO+OH 1.050E+16 0.000 41599.90 REV / 0.000E+00 0.000 0.00 / NC5KET14<=>CH3CHO+CH2CH2CHO+OH 1.050E+16 0.000 41599.90 REV / 0.000E+00 0.000 0.00 / NC5KET15<=>CH2O+C3H6CHO-1+OH 1.500E+16 0.000 42000.00 REV / 0.000E+00 0.000 0.00 / NC5KET21<=>CH2O+N-C3H7CO+OH 1.500E+16 0.000 42000.00 REV / 0.000E+00 0.000 0.00 / NC5KET23<=>C2H5CHO+CH3CO+OH 1.500E+16 0.000 42000.00 REV / 0.000E+00 0.000 0.00 / NC5KET24<=>CH3CHO+CH3COCH2+OH 1.500E+16 0.000 42000.00 REV / 0.000E+00 0.000 0.00 / NC5KET25<=>CH2O+CH2CH2COCH3+OH 1.500E+16 0.000 42000.00 REV / 0.000E+00 0.000 0.00 / NC5KET31<=>CH2O+C2H5COCH2+OH 1.500E+16 0.000 42000.00 REV / 0.000E+00 0.000 0.00 / NC5KET32<=>CH3CHO+C2H5CO+OH 1.050E+16 0.000 41599.90 REV / 0.000E+00 0.000 0.00 / C5H10OH-1<=>C5H10-1+OH 1.500E+13 0.000 25830.07 REV / 4.750E+12 0.000 -782.03 / C5H10OH-2<=>C5H10-2+OH 1.500E+13 0.000 25830.07 REV / 4.750E+12 0.000 -782.03 / O2C5H10OH-1<=>C5H10OH-1+O2 1.058E+21 -1.840 37750.00 REV / 2.000E+12 0.000 0.00 / O2C5H10OH-1<=>N-C3H7CHO+CH2O+OH 2.500E+10 0.000 18859.94 REV / 0.000E+00 0.000 0.00 / O2C5H10OH-2<=>C5H10OH-2+O2 3.385E+21 -2.010 37869.98 REV / 2.000E+12 0.000 0.00 / O2C5H10OH-2<=>C2H5CHO+CH3CHO+OH 2.500E+10 0.000 18859.94 REV / 0.000E+00 0.000 0.00 / N-C6H14<=>C5H11-1+CH3 1.608E+22 -1.610 89349.90 REV / 4.000E+12 0.000 -596.08 / N-C6H14<=>2N-C3H7 2.169E+24 -2.190 87840.11 REV / 4.000E+12 0.000 -596.08 / N-C6H14<=>P-C4H9+C2H5 1.617E+24 -2.210 88580.07 REV / 4.000E+12 0.000 -596.08 / N-C6H14<=>C6H13-1+H 1.356E+17 -0.360 101200.05 REV / 3.610E+13 0.000 0.00 / N-C6H14<=>C6H13-2+H 2.088E+18 -0.700 98710.09 REV / 3.610E+13 0.000 0.00 / N-C6H14<=>C6H13-3+H 2.088E+18 -0.700 98710.09 REV / 3.610E+13 0.000 0.00 / N-C6H14+H<=>C6H13-1+H2 1.880E+05 2.750 6280.11 REV / 1.998E+01 3.380 8614.96 / N-C6H14+H<=>C6H13-2+H2 2.600E+06 2.400 4471.08 REV / 1.795E+01 3.380 9318.12 / N-C6H14+H<=>C6H13-3+H2 2.600E+06 2.400 4471.08 REV / 1.795E+01 3.380 9318.12 / N-C6H14+O<=>C6H13-1+OH 2.092E+06 2.420 4766.01 REV / 1.167E+02 3.040 5689.05 / N-C6H14+O<=>C6H13-2+OH 1.189E+06 2.440 2846.08 REV / 4.308E+00 3.400 6281.07 / N-C6H14+O<=>C6H13-3+OH 1.189E+06 2.440 2846.08 REV / 4.308E+00 3.400 6281.07 / N-C6H14+OH<=>C6H13-1+H2O 1.056E+10 0.970 1590.11 REV / 2.906E+04 2.330 18179.97 / N-C6H14+OH<=>C6H13-2+H2O 9.400E+07 1.610 -34.89 REV / 3.599E+02 2.870 19140.06 / N-C6H14+OH<=>C6H13-3+H2O 9.400E+07 1.610 -34.89 REV / 3.599E+02 2.870 19140.06 / N-C6H14+CH3<=>C6H13-1+CH4 9.040E-01 3.650 7153.92 REV / 8.770E-02 3.840 11030.11 / N-C6H14+CH3<=>C6H13-3+CH4 1.680E+05 2.130 7574.09 REV / 1.058E+03 2.670 13960.09 / N-C6H14+CH3<=>C6H13-2+CH4 1.680E+05 2.130 7574.09 REV / 1.058E+03 2.670 13960.09 / N-C6H14+HO2<=>C6H13-1+H2O2 8.100E+04 2.500 16690.01 REV / 4.983E+03 2.440 3025.10 / N-C6H14+HO2<=>C6H13-2+H2O2 1.176E+05 2.500 14859.94 REV / 4.699E+02 2.780 3708.89 / N-C6H14+HO2<=>C6H13-3+H2O2 1.176E+05 2.500 14859.94 REV / 4.699E+02 2.780 3708.89 / N-C6H14+CH3O<=>C6H13-1+CH3OH 3.160E+11 0.000 7000.00 REV / 1.200E+10 0.000 9200.05 / N-C6H14+CH3O<=>C6H13-2+CH3OH 2.190E+11 0.000 5000.00 REV / 8.910E+09 0.000 7200.05 / N-C6H14+CH3O<=>C6H13-3+CH3OH 2.190E+11 0.000 5000.00 REV / 8.910E+09 0.000 7200.05 / N-C6H14+O2<=>C6H13-1+HO2 4.200E+13 0.000 52799.95 REV / 2.342E+10 0.290 451.00 / N-C6H14+O2<=>C6H13-2+HO2 2.800E+13 0.000 50159.89 REV / 1.014E+09 0.630 313.10 / N-C6H14+O2<=>C6H13-3+HO2 2.800E+13 0.000 50159.89 REV / 1.014E+09 0.630 313.10 / N-C6H14+C2H5<=>C6H13-1+C2H6 1.000E+11 0.000 13400.10 REV / 3.240E+11 0.000 12299.95 / N-C6H14+C2H5<=>C6H13-2+C2H6 1.000E+11 0.000 10400.10 REV / 1.000E+11 0.000 12900.10 / N-C6H14+C2H5<=>C6H13-3+C2H6 1.000E+11 0.000 10400.10 REV / 1.000E+11 0.000 12900.10 / N-C6H14+C2H3<=>C6H13-1+C2H4 1.000E+12 0.000 18000.00 REV / 2.570E+12 0.000 25400.10 / N-C6H14+C2H3<=>C6H13-2+C2H4 8.000E+11 0.000 16799.95 REV / 2.000E+12 0.000 24200.05 / N-C6H14+C2H3<=>C6H13-3+C2H4 8.000E+11 0.000 16799.95 REV / 2.000E+12 0.000 24200.05 / N-C6H14+CH3O2<=>C6H13-1+CH3O2H 8.100E+04 2.500 16690.01 REV / 9.695E+04 2.000 1429.97 / N-C6H14+CH3O2<=>C6H13-2+CH3O2H 1.176E+05 2.500 14859.94 REV / 9.141E+03 2.340 2114.01 / N-C6H14+CH3O2<=>C6H13-3+CH3O2H 1.176E+05 2.500 14859.94 REV / 9.141E+03 2.340 2114.01 / N-C6H14+O2CHO<=>C6H13-1+HO2CHO 1.680E+13 0.000 20440.01 REV / 5.692E+02 2.300 3059.99 / N-C6H14+O2CHO<=>C6H13-2+HO2CHO 1.120E+13 0.000 17690.01 REV / 2.464E+01 2.640 2822.90 / N-C6H14+O2CHO<=>C6H13-3+HO2CHO 1.120E+13 0.000 17690.01 REV / 2.464E+01 2.640 2822.90 / C6H13O2-1+N-C6H14<=>C6H13O2H-1+C6H13-1 1.210E+13 0.000 20429.97 REV / 1.440E+10 0.000 15000.00 / C6H13O2-2+N-C6H14<=>C6H13O2H-2+C6H13-1 1.210E+13 0.000 20429.97 REV / 1.440E+10 0.000 15000.00 / C6H13O2-3+N-C6H14<=>C6H13O2H-3+C6H13-1 1.210E+13 0.000 20429.97 REV / 1.440E+10 0.000 15000.00 / C6H13O2-1+N-C6H14<=>C6H13O2H-1+C6H13-2 8.064E+12 0.000 17700.05 REV / 1.440E+10 0.000 15000.00 / C6H13O2-2+N-C6H14<=>C6H13O2H-2+C6H13-2 8.064E+12 0.000 17700.05 REV / 1.440E+10 0.000 15000.00 / C6H13O2-3+N-C6H14<=>C6H13O2H-3+C6H13-2 8.064E+12 0.000 17700.05 REV / 1.440E+10 0.000 15000.00 / C6H13O2-1+N-C6H14<=>C6H13O2H-1+C6H13-3 8.064E+12 0.000 17700.05 REV / 1.440E+10 0.000 15000.00 / C6H13O2-2+N-C6H14<=>C6H13O2H-2+C6H13-3 8.064E+12 0.000 17700.05 REV / 1.440E+10 0.000 15000.00 / C6H13O2-3+N-C6H14<=>C6H13O2H-3+C6H13-3 8.064E+12 0.000 17700.05 REV / 1.440E+10 0.000 15000.00 / N-C6H14+C6H13-1<=>N-C6H14+C6H13-2 1.000E+11 0.000 10400.10 REV / 1.500E+11 0.000 12299.95 / N-C6H14+C6H13-1<=>N-C6H14+C6H13-3 1.000E+11 0.000 10400.10 REV / 1.500E+11 0.000 12299.95 / N-C6H14+C6H13-2<=>N-C6H14+C6H13-3 1.000E+11 0.000 10400.10 REV / 1.000E+11 0.000 10400.10 / C6H13-1+HO2<=>C6H13O-1+OH 7.000E+12 0.000 -1000.00 REV / 3.266E+15 -0.560 26150.10 / C6H13-2+HO2<=>C6H13O-2+OH 7.000E+12 0.000 -1000.00 REV / 3.073E+17 -1.150 28070.03 / C6H13-3+HO2<=>C6H13O-3+OH 7.000E+12 0.000 -1000.00 REV / 3.073E+17 -1.150 28070.03 / C6H13-1+CH3O2<=>C6H13O-1+CH3O 7.000E+12 0.000 -1000.00 REV / 2.043E+14 -0.260 30390.06 / C6H13-2+CH3O2<=>C6H13O-2+CH3O 7.000E+12 0.000 -1000.00 REV / 1.922E+16 -0.850 32309.99 / C6H13-3+CH3O2<=>C6H13O-3+CH3O 7.000E+12 0.000 -1000.00 REV / 1.922E+16 -0.850 32309.99 / C6H13-1+O2<=>C6H12-1+HO2 3.000E-19 0.000 3000.00 REV / 2.000E-19 0.000 17500.00 / C6H13-2+O2<=>C6H12-1+HO2 4.500E-19 0.000 5020.08 REV / 2.000E-19 0.000 17500.00 / C6H13-2+O2<=>C6H12-2+HO2 3.000E-19 0.000 3000.00 REV / 2.000E-19 0.000 17500.00 / C6H13-3+O2<=>C6H12-2+HO2 3.000E-19 0.000 3000.00 REV / 2.000E-19 0.000 17500.00 / C6H13-3+O2<=>C6H12-3+HO2 3.000E-19 0.000 3000.00 REV / 2.000E-19 0.000 17500.00 / C6H13-1<=>C2H4+P-C4H9 6.391E+19 -1.970 30640.06 REV / 3.300E+11 0.000 7200.05 / C6H13-1<=>C6H12-1+H 9.621E+13 -0.260 36000.00 REV / 1.000E+13 0.000 2900.10 / C6H13-2<=>C3H6+N-C3H7 1.827E+19 -1.800 30169.93 REV / 1.500E+11 0.000 7200.05 / C6H13-2<=>C6H12-1+H 6.248E+12 0.090 36820.03 REV / 1.000E+13 0.000 1200.05 / C6H13-2<=>C6H12-2+H 1.271E+13 -0.090 35650.10 REV / 1.000E+13 0.000 2900.10 / C6H13-3<=>C4H8-1+C2H5 1.202E+19 -1.760 30450.05 REV / 1.500E+11 0.000 7200.05 / C6H13-3<=>C5H10-1+CH3 1.671E+16 -0.930 31479.92 REV / 1.500E+11 0.000 7200.05 / C6H13-3<=>C6H12-2+H 1.271E+13 -0.090 35650.10 REV / 1.000E+13 0.000 2900.10 / C6H13-3<=>C6H12-3+H 4.659E+12 -0.020 35739.96 REV / 1.000E+13 0.000 2900.10 / C6H13-1<=>C6H13-2 5.478E+08 1.620 38760.04 REV / 3.558E+07 1.970 41270.08 / C6H13-1<=>C6H13-3 1.495E+09 0.970 33760.04 REV / 9.709E+07 1.310 36270.08 / C6H12-1<=>N-C3H7+A-C3H5 1.000E+16 0.000 71000.00 REV / 1.000E+13 0.000 0.00 / C6H12-2<=>C2H5+C4H71-3 1.000E+16 0.000 71000.00 REV / 1.000E+13 0.000 0.00 / C6H12-3<=>CH3+C5H91-3 1.000E+16 0.000 71000.00 REV / 1.000E+13 0.000 0.00 / C6H12-1+OH<=>C5H11-1+CH2O 1.000E+11 0.000 -4000.00 REV / 0.000E+00 0.000 0.00 / C6H12-2+OH<=>P-C4H9+CH3CHO 1.000E+11 0.000 -4000.00 REV / 0.000E+00 0.000 0.00 / C6H12-3+OH<=>P-C4H9+CH3CHO 1.000E+11 0.000 -4000.00 REV / 0.000E+00 0.000 0.00 / C6H12-1+O<=>C5H11-1+HCO 1.000E+11 0.000 -1049.95 REV / 0.000E+00 0.000 0.00 / C6H12-2+O<=>P-C4H9+CH3CO 1.000E+11 0.000 -1049.95 REV / 0.000E+00 0.000 0.00 / C6H12-1+H<=>C6H111-3+H2 3.376E+05 2.360 206.98 REV / 4.378E+06 2.100 20330.07 / C6H12-1+H<=>C6H111-4+H2 1.300E+06 2.400 4471.08 REV / 3.896E+03 2.740 11250.00 / C6H12-1+H<=>C6H111-5+H2 1.300E+06 2.400 4471.08 REV / 3.896E+03 2.740 11250.00 / C6H12-1+H<=>C6H111-6+H2 6.650E+05 2.540 6755.98 REV / 3.120E+04 2.540 11030.11 / C6H12-1+OH<=>C6H111-3+H2O 2.764E+04 2.640 -1918.98 REV / 1.552E+06 2.380 33359.94 / C6H12-1+OH<=>C6H111-4+H2O 4.670E+07 1.610 -34.89 REV / 6.060E+05 1.950 21900.10 / C6H12-1+OH<=>C6H111-5+H2O 4.670E+07 1.610 -34.89 REV / 6.060E+05 1.950 21900.10 / C6H12-1+OH<=>C6H111-6+H2O 5.270E+09 0.970 1586.04 REV / 1.071E+09 0.970 21010.04 / C6H12-1+CH3<=>C6H111-3+CH4 3.690E+00 3.310 4001.91 REV / 1.250E+03 3.050 24599.90 / C6H12-1+CH3<=>C6H111-4+CH4 1.510E+00 3.460 5481.12 REV / 1.182E-01 3.800 12739.96 / C6H12-1+CH3<=>C6H111-5+CH4 1.510E+00 3.460 5481.12 REV / 1.182E-01 3.800 12739.96 / C6H12-1+CH3<=>C6H111-6+CH4 4.521E-01 3.650 7153.92 REV / 5.541E-01 3.650 11900.10 / C6H12-1+HO2<=>C6H111-3+H2O2 9.640E+03 2.550 10530.11 C6H12-1+HO2<=>C6H111-4+H2O2 9.640E+03 2.600 13909.89 C6H12-1+HO2<=>C6H111-5+H2O2 9.640E+03 2.600 13909.89 C6H12-1+HO2<=>C6H111-6+H2O2 2.380E+04 2.550 16489.96 C6H12-1+CH3O2<=>C6H111-3+CH3O2H 4.820E+03 2.550 10530.11 REV / 3.345E+06 1.790 11320.03 / C6H12-1+CH3O2<=>C6H111-4+CH3O2H 9.640E+03 2.600 13909.89 REV / 1.546E+03 2.440 1362.09 / C6H12-1+CH3O2<=>C6H111-5+CH3O2H 9.640E+03 2.600 13909.89 REV / 1.546E+03 2.440 1362.09 / C6H12-1+CH3O2<=>C6H111-6+CH3O2H 2.380E+04 2.550 16489.96 REV / 5.976E+04 2.040 1435.95 / C6H12-1+CH3O<=>C6H111-3+CH3OH 4.000E+01 2.900 8608.99 REV / 2.501E+02 2.670 27000.00 / C6H12-1+CH3O<=>C6H111-4+CH3OH 1.450E+11 0.000 4570.98 REV / 2.095E+08 0.370 9620.94 / C6H12-1+CH3O<=>C6H111-5+CH3OH 1.450E+11 0.000 4570.98 REV / 2.095E+08 0.370 9620.94 / C6H12-1+CH3O<=>C6H111-6+CH3OH 2.170E+11 0.000 6457.93 REV / 4.908E+09 0.020 8998.09 / C6H12-2+H<=>C6H111-3+H2 1.730E+05 2.500 2492.11 REV / 4.563E+06 2.060 19739.96 / C6H12-2+H<=>C6H112-4+H2 3.376E+05 2.360 206.98 REV / 4.384E+06 2.100 20330.07 / C6H12-2+H<=>C6H112-5+H2 1.300E+06 2.400 4471.08 REV / 3.921E+03 2.740 11250.00 / C6H12-2+H<=>C6H112-6+H2 6.651E+05 2.540 6755.98 REV / 3.122E+04 2.530 11030.11 / C6H12-2+OH<=>C6H111-3+H2O 3.120E+06 2.000 -298.04 REV / 3.563E+08 1.560 32109.94 / C6H12-2+OH<=>C6H112-4+H2O 2.764E+04 2.640 -1918.98 REV / 1.554E+06 2.380 33359.94 / C6H12-2+OH<=>C6H112-5+H2O 4.670E+05 1.610 -34.89 REV / 6.099E+03 1.950 21900.10 / C6H12-2+OH<=>C6H112-6+H2O 5.270E+09 0.970 1586.04 REV / 1.071E+09 0.960 21010.04 / C6H12-2+CH3<=>C6H111-3+CH4 2.210E+00 3.500 5674.95 REV / 1.523E+03 3.060 23409.89 / C6H12-2+CH3<=>C6H112-4+CH4 3.690E+00 3.310 4001.91 REV / 1.252E+03 3.050 24599.90 / C6H12-2+CH3<=>C6H112-5+CH4 1.510E+00 3.460 5481.12 REV / 1.190E-01 3.800 12739.96 / C6H12-2+CH3<=>C6H112-6+CH4 4.521E-01 3.650 7153.92 REV / 5.543E-01 3.640 11900.10 / C6H12-2+HO2<=>C6H111-3+H2O2 9.639E+03 2.600 13909.89 REV / 6.534E+06 1.840 14849.90 / C6H12-2+HO2<=>C6H112-4+H2O2 4.820E+03 2.550 10530.11 REV / 1.609E+06 1.960 14340.11 / C6H12-2+HO2<=>C6H112-5+H2O2 9.640E+03 2.600 13909.89 REV / 7.473E+02 2.610 4381.93 / C6H12-2+HO2<=>C6H112-6+H2O2 2.380E+04 2.550 16489.96 REV / 2.871E+04 2.220 4456.02 / C6H12-2+CH3O2<=>C6H111-3+CH3O2H 9.639E+03 2.600 13909.89 REV / 1.361E+07 1.660 11830.07 / C6H12-2+CH3O2<=>C6H112-4+CH3O2H 4.820E+03 2.550 10530.11 REV / 3.350E+06 1.790 11320.03 / C6H12-2+CH3O2<=>C6H112-5+CH3O2H 9.640E+03 2.600 13909.89 REV / 1.556E+03 2.440 1362.09 / C6H12-2+CH3O2<=>C6H112-6+CH3O2H 2.380E+04 2.550 16489.96 REV / 5.978E+04 2.040 1435.95 / C6H12-2+CH3O<=>C6H111-3+CH3OH 9.000E+01 2.950 11989.96 REV / 1.144E+03 2.540 27510.04 / C6H12-2+CH3O<=>C6H112-4+CH3OH 4.000E+01 2.900 8608.99 REV / 2.504E+02 2.660 27000.00 / C6H12-2+CH3O<=>C6H112-5+CH3OH 1.450E+11 0.000 4570.98 REV / 2.109E+08 0.370 9620.94 / C6H12-2+CH3O<=>C6H112-6+CH3OH 2.170E+11 0.000 6457.93 REV / 4.910E+09 0.020 8998.09 / C6H12-3+H<=>C6H113-1+H2 1.330E+06 2.540 6755.98 REV / 3.078E+04 2.540 11030.11 / C6H12-3+H<=>C6H112-4+H2 6.752E+05 2.360 206.98 REV / 3.215E+06 2.170 20419.93 / C6H12-3+OH<=>C6H113-1+H2O 1.054E+10 0.970 1586.04 REV / 1.056E+09 0.970 21010.04 / C6H12-3+OH<=>C6H112-4+H2O 5.528E+04 2.640 -1918.98 REV / 1.140E+06 2.450 33450.05 / C6H12-3+CH3<=>C6H113-1+CH4 9.042E-01 3.650 7153.92 REV / 5.467E-01 3.650 11900.10 / C6H12-3+CH3<=>C6H112-4+CH4 7.380E+00 3.310 4001.91 REV / 9.179E+02 3.120 24690.01 / C6H12-3+HO2<=>C6H113-1+H2O2 4.760E+04 2.550 16489.96 REV / 2.832E+04 2.220 4456.02 / C6H12-3+HO2<=>C6H112-4+H2O2 9.640E+03 2.550 10530.11 REV / 1.180E+06 2.030 14429.97 / C6H12-3+CH3O2<=>C6H113-1+CH3O2H 4.760E+04 2.550 16489.96 REV / 5.896E+04 2.040 1435.95 / C6H12-3+CH3O2<=>C6H112-4+CH3O2H 9.640E+03 2.550 10530.11 REV / 2.456E+06 1.850 11409.89 / C6H12-3+CH3O<=>C6H113-1+CH3OH 4.340E+11 0.000 6457.93 REV / 4.843E+09 0.020 8998.09 / C6H12-3+CH3O<=>C6H112-4+CH3OH 8.000E+01 2.900 8608.99 REV / 1.836E+02 2.730 27090.11 / C6H111-3+HO2<=>C6H11O1-3+OH 9.640E+12 0.000 0.00 REV / 1.070E+16 -1.140 15799.95 / C6H111-3+CH3O2<=>C6H11O1-3+CH3O 9.640E+12 0.000 0.00 REV / 1.045E+18 -1.720 20570.03 / C6H111-3+C2H5O2<=>C6H11O1-3+C2H5O 9.640E+12 0.000 0.00 REV / 6.844E+14 -0.800 18409.89 / C6H111-6<=>C6H111-3 1.113E+12 0.000 31700.05 REV / 3.076E+14 -0.250 47549.95 / C6H112-4+HO2<=>C6H11O2-4+OH 9.640E+12 0.000 0.00 REV / 9.704E+15 -1.130 15789.91 / C6H112-4+CH3O2<=>C6H11O2-4+CH3O 9.640E+12 0.000 0.00 REV / 9.478E+17 -1.710 20559.99 / C6H112-4+C2H5O2<=>C6H11O2-4+C2H5O 9.640E+12 0.000 0.00 REV / 6.204E+14 -0.780 18400.10 / C6H11O1-3<=>C2H3CHO+N-C3H7 1.427E+20 -2.040 11229.92 REV / 1.000E+11 0.000 9599.90 / C6H11O1-3<=>N-C3H7CHO+C2H3 2.400E+18 -1.630 23409.89 REV / 1.000E+11 0.000 9599.90 / C6H11O2-4<=>S-C3H5CHO+C2H5 5.449E+19 -1.920 10760.04 REV / 1.000E+11 0.000 9599.90 / C6H11O2-4<=>C2H5CHO+S-C3H5 2.346E+22 -2.580 29309.99 REV / 1.000E+11 0.000 9599.90 / C6H13O2-1<=>C6H13-1+O2 5.150E+20 -1.710 35789.91 REV / 4.520E+12 0.000 0.00 / C6H13O2-2<=>C6H13-2+O2 2.180E+23 -2.330 38039.91 REV / 7.540E+12 0.000 0.00 / C6H13O2-3<=>C6H13-3+O2 2.180E+23 -2.330 38039.91 REV / 7.540E+12 0.000 0.00 / C6H13-1+C6H13O2-1<=>2C6H13O-1 7.000E+12 0.000 -1000.00 REV / 9.781E+13 -0.210 29840.11 / C6H13-1+C6H13O2-2<=>C6H13O-1+C6H13O-2 7.000E+12 0.000 -1000.00 REV / 3.628E+13 -0.170 29500.00 / C6H13-1+C6H13O2-3<=>C6H13O-1+C6H13O-3 7.000E+12 0.000 -1000.00 REV / 3.628E+13 -0.170 29500.00 / C6H13-2+C6H13O2-1<=>C6H13O-2+C6H13O-1 7.000E+12 0.000 -1000.00 REV / 9.205E+15 -0.790 31760.04 / C6H13-2+C6H13O2-2<=>2C6H13O-2 7.000E+12 0.000 -1000.00 REV / 3.414E+15 -0.760 31419.93 / C6H13-2+C6H13O2-3<=>C6H13O-2+C6H13O-3 7.000E+12 0.000 -1000.00 REV / 3.414E+15 -0.760 31419.93 / C6H13-3+C6H13O2-1<=>C6H13O-3+C6H13O-1 7.000E+12 0.000 -1000.00 REV / 9.205E+15 -0.790 31760.04 / C6H13-3+C6H13O2-2<=>C6H13O-3+C6H13O-2 7.000E+12 0.000 -1000.00 REV / 3.414E+15 -0.760 31419.93 / C6H13-3+C6H13O2-3<=>2C6H13O-3 7.000E+12 0.000 -1000.00 REV / 3.414E+15 -0.760 31419.93 / C6H13O2-1<=>C6H12-1+HO2 5.044E+38 -8.110 40489.96 REV / 9.638E+29 -6.220 20469.89 / C6H13O2-2<=>C6H12-1+HO2 5.075E+42 -9.410 41489.96 REV / 5.885E+32 -7.240 16700.05 / C6H13O2-2<=>C6H12-2+HO2 5.044E+38 -8.110 40489.96 REV / 2.876E+28 -5.770 18570.03 / C6H13O2-3<=>C6H12-3+HO2 1.009E+39 -8.110 40489.96 REV / 1.569E+29 -5.830 18479.92 / C6H13O2-1<=>C6H12OOH1-2 2.000E+11 0.000 26849.90 REV / 2.402E+10 -0.120 13859.94 / C6H13O2-1<=>C6H12OOH1-3 2.500E+10 0.000 20849.90 REV / 3.003E+09 -0.120 7859.94 / C6H13O2-1<=>C6H12OOH1-4 3.125E+09 0.000 18650.10 REV / 3.754E+08 -0.120 6059.99 / C6H13O2-1<=>C6H12OOH1-5 3.906E+08 0.000 22049.95 REV / 4.692E+07 -0.120 9059.99 / C6H13O2-2<=>C6H12OOH2-1 3.000E+11 0.000 29400.10 REV / 7.948E+11 -0.520 13950.05 / C6H13O2-2<=>C6H12OOH2-3 2.000E+11 0.000 26849.90 REV / 2.578E+10 -0.130 13880.02 / C6H13O2-2<=>C6H12OOH2-4 2.500E+10 0.000 20849.90 REV / 3.223E+09 -0.130 7880.02 / C6H13O2-2<=>C6H12OOH2-5 3.125E+09 0.000 18650.10 REV / 4.028E+08 -0.130 6080.07 / C6H13O2-2<=>C6H12OOH2-6 5.860E+08 0.000 25150.10 REV / 1.553E+09 -0.520 10099.90 / C6H13O2-3<=>C6H12OOH3-1 3.750E+10 0.000 24000.00 REV / 9.935E+10 -0.520 8950.05 / C6H13O2-3<=>C6H12OOH3-2 2.000E+11 0.000 26849.90 REV / 2.578E+10 -0.130 13880.02 / C6H13O2-3<=>C6H12OOH3-4 2.000E+11 0.000 26849.90 REV / 2.578E+10 -0.130 13880.02 / C6H13O2-3<=>C6H12OOH3-5 2.500E+10 0.000 20849.90 REV / 3.223E+09 -0.130 7880.02 / C6H13O2-3<=>C6H12OOH3-6 4.688E+09 0.000 21950.05 REV / 1.242E+10 -0.520 6900.10 / C6H13O2-1+HO2<=>C6H13O2H-1+O2 1.750E+10 0.000 -3275.10 REV / 3.538E+13 -0.780 33599.90 / C6H13O2-2+HO2<=>C6H13O2H-2+O2 1.750E+10 0.000 -3275.10 REV / 4.447E+13 -0.810 33640.06 / C6H13O2-3+HO2<=>C6H13O2H-3+O2 1.750E+10 0.000 -3275.10 REV / 4.447E+13 -0.810 33640.06 / C6H13O2-1+H2O2<=>C6H13O2H-1+HO2 2.400E+12 0.000 10000.00 REV / 2.400E+12 0.000 10000.00 / C6H13O2-2+H2O2<=>C6H13O2H-2+HO2 2.400E+12 0.000 10000.00 REV / 2.400E+12 0.000 10000.00 / C6H13O2-3+H2O2<=>C6H13O2H-3+HO2 2.400E+12 0.000 10000.00 REV / 2.400E+12 0.000 10000.00 / C6H13O2-1+CH3O2<=>C6H13O-1+CH3O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / C6H13O2-2+CH3O2<=>C6H13O-2+CH3O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / C6H13O2-3+CH3O2<=>C6H13O-3+CH3O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / 2C6H13O2-1<=>O2+2C6H13O-1 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / C6H13O2-1+C6H13O2-2<=>O2+C6H13O-1+C6H13O-2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / C6H13O2-1+C6H13O2-3<=>O2+C6H13O-1+C6H13O-3 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / 2C6H13O2-2<=>O2+2C6H13O-2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / C6H13O2-2+C6H13O2-3<=>O2+C6H13O-2+C6H13O-3 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / 2C6H13O2-3<=>O2+2C6H13O-3 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / C6H13O2H-1<=>C6H13O-1+OH 1.000E+16 0.000 39000.00 REV / 2.025E+07 1.930 -6511.95 / C6H13O2H-2<=>C6H13O-2+OH 1.000E+16 0.000 39000.00 REV / 5.977E+06 2.000 -6891.97 / C6H13O2H-3<=>C6H13O-3+OH 1.000E+16 0.000 39000.00 REV / 5.977E+06 2.000 -6891.97 / C6H13O-1<=>C5H11-1+CH2O 5.226E+20 -2.080 24830.07 REV / 1.000E+11 0.000 11900.10 / C6H13O-2<=>P-C4H9+CH3CHO 2.365E+22 -2.610 19619.98 REV / 1.000E+11 0.000 11900.10 / C6H13O-3<=>C2H5CHO+N-C3H7 8.045E+17 -1.170 18169.93 REV / 1.000E+11 0.000 11900.10 / C6H12OOH1-2<=>C6H12O1-2+OH 6.000E+11 0.000 22000.00 REV / 0.000E+00 0.000 0.00 / C6H12OOH1-3<=>C6H12O1-3+OH 7.500E+10 0.000 15250.00 REV / 0.000E+00 0.000 0.00 / C6H12OOH1-4<=>C6H12O1-4+OH 9.375E+09 0.000 7000.00 REV / 0.000E+00 0.000 0.00 / C6H12OOH1-5<=>C6H12O1-5+OH 1.172E+09 0.000 1799.95 REV / 0.000E+00 0.000 0.00 / C6H12OOH2-1<=>C6H12O1-2+OH 6.000E+11 0.000 22000.00 REV / 0.000E+00 0.000 0.00 / C6H12OOH2-3<=>C6H12O2-3+OH 6.000E+11 0.000 22000.00 REV / 0.000E+00 0.000 0.00 / C6H12OOH2-4<=>C6H12O2-4+OH 7.500E+10 0.000 15250.00 REV / 0.000E+00 0.000 0.00 / C6H12OOH2-5<=>C6H12O2-5+OH 9.375E+09 0.000 7000.00 REV / 0.000E+00 0.000 0.00 / C6H12OOH2-6<=>C6H12O1-5+OH 1.172E+09 0.000 1799.95 REV / 0.000E+00 0.000 0.00 / C6H12OOH3-2<=>C6H12O2-3+OH 6.000E+11 0.000 22000.00 REV / 0.000E+00 0.000 0.00 / C6H12OOH3-4<=>C6H12O3-4+OH 6.000E+11 0.000 22000.00 REV / 0.000E+00 0.000 0.00 / C6H12OOH3-1<=>C6H12O1-3+OH 7.500E+10 0.000 15250.00 REV / 0.000E+00 0.000 0.00 / C6H12OOH3-5<=>C6H12O2-4+OH 7.500E+10 0.000 15250.00 REV / 0.000E+00 0.000 0.00 / C6H12OOH3-6<=>C6H12O1-4+OH 9.375E+09 0.000 7000.00 REV / 0.000E+00 0.000 0.00 / C6H12OOH1-3<=>OH+CH2O+C5H10-1 7.703E+13 -0.160 30090.11 REV / 0.000E+00 0.000 0.00 / C6H12OOH2-4<=>OH+CH3CHO+C4H8-1 2.933E+18 -1.700 24080.07 REV / 0.000E+00 0.000 0.00 / C6H12OOH3-5<=>OH+C2H5CHO+C3H6 1.171E+17 -1.310 28880.02 REV / 0.000E+00 0.000 0.00 / C6H12OOH3-1<=>OH+CH3CHO+2C2H4 7.326E+18 -1.740 27419.93 REV / 0.000E+00 0.000 0.00 / C6H12OOH1-2O2<=>C6H12OOH1-2+O2 8.868E+22 -2.310 37979.92 REV / 7.540E+12 0.000 0.00 / C6H12OOH1-3O2<=>C6H12OOH1-3+O2 8.868E+22 -2.310 37979.92 REV / 7.540E+12 0.000 0.00 / C6H12OOH1-4O2<=>C6H12OOH1-4+O2 8.868E+22 -2.310 37979.92 REV / 7.540E+12 0.000 0.00 / C6H12OOH1-5O2<=>C6H12OOH1-5+O2 8.868E+22 -2.310 37979.92 REV / 7.540E+12 0.000 0.00 / C6H12OOH2-1O2<=>C6H12OOH2-1+O2 1.463E+20 -1.640 35669.93 REV / 4.520E+12 0.000 0.00 / C6H12OOH2-3O2<=>C6H12OOH2-3+O2 4.792E+22 -2.330 37960.09 REV / 7.540E+12 0.000 0.00 / C6H12OOH2-4O2<=>C6H12OOH2-4+O2 4.792E+22 -2.330 37960.09 REV / 7.540E+12 0.000 0.00 / C6H12OOH2-5O2<=>C6H12OOH2-5+O2 4.792E+22 -2.330 37960.09 REV / 7.540E+12 0.000 0.00 / C6H12OOH2-6O2<=>C6H12OOH2-6+O2 1.463E+20 -1.640 35669.93 REV / 4.520E+12 0.000 0.00 / C6H12OOH3-1O2<=>C6H12OOH3-1+O2 1.463E+20 -1.640 35669.93 REV / 4.520E+12 0.000 0.00 / C6H12OOH3-2O2<=>C6H12OOH3-2+O2 4.792E+22 -2.330 37960.09 REV / 7.540E+12 0.000 0.00 / C6H12OOH3-4O2<=>C6H12OOH3-4+O2 4.792E+22 -2.330 37960.09 REV / 7.540E+12 0.000 0.00 / C6H12OOH3-5O2<=>C6H12OOH3-5+O2 4.792E+22 -2.330 37960.09 REV / 7.540E+12 0.000 0.00 / C6H12OOH3-6O2<=>C6H12OOH3-6+O2 1.463E+20 -1.640 35669.93 REV / 4.520E+12 0.000 0.00 / C6H12OOH1-2O2<=>NC6KET12+OH 2.000E+11 0.000 26000.00 REV / 2.607E-12 6.140 39700.05 / C6H12OOH1-3O2<=>NC6KET13+OH 2.500E+10 0.000 21000.00 REV / 8.825E+02 1.560 44710.09 / C6H12OOH1-4O2<=>NC6KET14+OH 3.125E+09 0.000 18950.05 REV / 1.103E+02 1.560 42659.89 / C6H12OOH1-5O2<=>NC6KET15+OH 3.906E+08 0.000 22150.10 REV / 1.379E+01 1.560 45859.94 / C6H12OOH2-1O2<=>NC6KET21+OH 1.000E+11 0.000 23450.05 REV / 2.253E+02 1.910 50030.11 / C6H12OOH2-3O2<=>NC6KET23+OH 1.000E+11 0.000 23450.05 REV / 1.156E+03 1.790 49090.11 / C6H12OOH2-4O2<=>NC6KET24+OH 1.250E+10 0.000 17450.05 REV / 4.618E+01 1.970 43880.02 / C6H12OOH2-5O2<=>NC6KET25+OH 1.563E+09 0.000 15650.10 REV / 5.774E+00 1.970 42080.07 / C6H12OOH2-6O2<=>NC6KET26+OH 3.906E+08 0.000 22150.10 REV / 1.939E+00 1.920 48590.11 / C6H12OOH3-1O2<=>NC6KET31+OH 1.250E+10 0.000 17450.05 REV / 5.308E+01 1.910 44190.01 / C6H12OOH3-2O2<=>NC6KET32+OH 1.000E+11 0.000 23450.05 REV / 7.384E+02 1.820 49349.90 / C6H12OOH3-4O2<=>NC6KET34+OH 1.000E+11 0.000 23450.05 REV / 7.384E+02 1.820 49349.90 / C6H12OOH3-5O2<=>NC6KET35+OH 1.250E+10 0.000 17450.05 REV / 3.503E+01 1.980 44159.89 / C6H12OOH3-6O2<=>NC6KET36+OH 1.563E+09 0.000 15650.10 REV / 6.638E+00 1.910 42390.06 / NC6KET12<=>N-C4H9CHO+HCO+OH 1.000E+16 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC6KET13<=>N-C3H7CHO+CH2CHO+OH 1.000E+16 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC6KET14<=>C2H5CHO+CH2CH2CHO+OH 1.000E+16 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC6KET15<=>CH3CHO+C3H6CHO-1+OH 1.000E+16 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC6KET21<=>CH2O+N-C4H9CO+OH 1.000E+16 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC6KET23<=>N-C3H7CHO+CH3CO+OH 1.000E+16 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC6KET24<=>C2H5CHO+CH3COCH2+OH 1.000E+16 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC6KET25<=>CH3CHO+CH2CH2COCH3+OH 1.000E+16 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC6KET26<=>CH2O+C3H6COCH3-1+OH 1.000E+16 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC6KET31<=>CH2O+N-C3H7COCH2+OH 1.000E+16 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC6KET32<=>CH3CHO+N-C3H7CO+OH 1.000E+16 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC6KET34<=>C2H5CHO+C2H5CO+OH 1.000E+16 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC6KET35<=>CH3CHO+C2H5COCH2+OH 1.000E+16 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / NC6KET36<=>CH2O+C2H5COC2H4P+OH 1.000E+16 0.000 39000.00 REV / 0.000E+00 0.000 0.00 / C6H12O1-2+OH<=>C2H3CHO+N-C3H7+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C6H12O1-3+OH<=>C5H10-1+HCO+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C6H12O1-4+OH<=>C4H8-1+CH2CHO+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C6H12O1-5+OH<=>C3H6+CH2CH2CHO+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C6H12O2-3+OH<=>MVK+C2H5+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C6H12O2-4+OH<=>C4H8-1+CH3CO+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C6H12O2-5+OH<=>C3H6+CH3COCH2+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C6H12O3-4+OH<=>C2H5COC2H3+CH3+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C6H12O1-2+OH<=>CH2CO+P-C4H9+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C6H12O1-3+OH<=>C2H4+N-C3H7CO+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C6H12O1-4+OH<=>C2H4+C2H5COCH2+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C6H12O1-5+OH<=>C2H4+CH2CH2COCH3+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C6H12O2-3+OH<=>CH3CHCO+N-C3H7+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C6H12O2-4+OH<=>C3H6+C2H5CO+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C6H12O2-5+OH<=>CH3CHO+C4H71-3+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C6H12O3-4+OH<=>C2H5CHO+S-C3H5+H2O 2.500E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C6H12O1-2+HO2<=>C2H3CHO+N-C3H7+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C6H12O1-3+HO2<=>C5H10-1+HCO+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C6H12O1-4+HO2<=>C4H8-1+CH2CHO+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C6H12O1-5+HO2<=>C3H6+CH2CH2CHO+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C6H12O2-3+HO2<=>MVK+C2H5+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C6H12O2-4+HO2<=>C4H8-1+CH3CO+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C6H12O2-5+HO2<=>C3H6+CH3COCH2+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C6H12O3-4+HO2<=>C2H5COC2H3+CH3+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C6H12O1-2+HO2<=>CH2CO+P-C4H9+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C6H12O1-3+HO2<=>C2H4+N-C3H7CO+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C6H12O1-4+HO2<=>C2H4+C2H5COCH2+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C6H12O1-5+HO2<=>C2H4+CH2CH2COCH3+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C6H12O2-3+HO2<=>CH3CHCO+N-C3H7+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C6H12O2-4+HO2<=>C3H6+C2H5CO+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C6H12O2-5+HO2<=>CH3CHO+C4H71-3+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C6H12O3-4+HO2<=>C2H5CHO+S-C3H5+H2O2 5.000E+12 0.000 17700.05 REV / 0.000E+00 0.000 0.00 / C6H12-1+OH<=>C6H12OH-1 1.000E+13 0.000 0.00 C6H12OH-1+O2<=>O2C6H12OH-1 6.000E+12 0.000 0.00 O2C6H12OH-1<=>N-C4H9CHO+CH2O+OH 1.000E+12 0.000 27799.95 C6H12OH-2<=>C6H12-2+OH 1.065E+16 -1.000 29330.07 REV / 1.000E+12 0.000 -1042.07 / O2C6H12OH-2<=>C6H12OH-2+O2 3.816E+21 -2.020 37830.07 REV / 2.000E+12 0.000 0.00 / O2C6H12OH-2<=>N-C3H7CHO+CH3CHO+OH 2.500E+10 0.000 18859.94 REV / 0.000E+00 0.000 0.00 / C6H12OH-3<=>C6H12-3+OH 3.903E+15 -0.930 29419.93 REV / 1.000E+12 0.000 -1042.07 / O2C6H12OH-3<=>C6H12OH-3+O2 3.816E+21 -2.020 37830.07 REV / 2.000E+12 0.000 0.00 / O2C6H12OH-3<=>OH+2C2H5CHO 2.500E+10 0.000 18859.94 REV / 0.000E+00 0.000 0.00 / N-C4H9CHO+O2<=>N-C4H9CO+HO2 2.000E+13 0.500 42200.05 REV / 1.000E+07 0.000 40000.00 / N-C4H9CHO+OH<=>N-C4H9CO+H2O 2.690E+10 0.760 -340.11 REV / 2.143E+10 0.730 31239.96 / N-C4H9CHO+H<=>N-C4H9CO+H2 4.000E+13 0.000 4200.05 REV / 1.800E+13 0.000 24000.00 / N-C4H9CHO+O<=>N-C4H9CO+OH 5.000E+12 0.000 1789.91 REV / 1.000E+12 0.000 19000.00 / N-C4H9CHO+HO2<=>N-C4H9CO+H2O2 2.800E+12 0.000 13599.90 REV / 1.000E+12 0.000 10000.00 / N-C4H9CHO+CH3<=>N-C4H9CO+CH4 1.700E+12 0.000 8440.01 REV / 1.500E+13 0.000 28000.00 / N-C4H9CHO+CH3O<=>N-C4H9CO+CH3OH 1.150E+11 0.000 1280.11 REV / 3.000E+11 0.000 18000.00 / N-C4H9CHO+CH3O2<=>N-C4H9CO+CH3O2H 1.000E+12 0.000 9500.00 REV / 2.500E+10 0.000 10000.00 / N-C4H9CHO+OH<=>C4H8CHO-1+H2O 5.270E+09 0.970 1586.04 REV / 1.233E+09 0.950 21039.91 / N-C4H9CHO+OH<=>C4H8CHO-2+H2O 4.670E+07 1.610 -34.89 REV / 6.837E+05 1.930 21919.93 / N-C4H9CHO+OH<=>C4H8CHO-3+H2O 4.670E+07 1.610 -34.89 REV / 6.837E+05 1.930 21919.93 / N-C4H9CHO+OH<=>C4H8CHO-4+H2O 4.670E+07 1.610 -34.89 REV / 1.202E+09 1.340 28869.98 / N-C4H9CO<=>P-C4H9+CO 1.000E+11 0.000 9599.90 REV / 1.000E+11 0.000 0.00 / C4H8CHO-1<=>C2H4+CH2CH2CHO 5.984E+18 -1.600 30429.97 REV / 2.500E+11 0.000 7799.95 / C4H8CHO-2<=>C3H6+CH2CHO 2.984E+14 -0.760 23320.03 REV / 1.000E+11 0.000 7799.95 / C4H8CHO-3<=>C4H8-1+HCO 4.797E+14 -0.720 24349.90 REV / 1.000E+11 0.000 7799.95 / C4H8CHO-3<=>A-C3H5CHO+CH3 3.643E+13 -0.360 30330.07 REV / 1.000E+11 0.000 7799.95 / C4H8CHO-4<=>C2H3CHO+C2H5 1.863E+18 -1.300 30830.07 REV / 1.000E+11 0.000 7799.95 / A-C3H5CHO<=>A-C3H5+HCO 1.813E+19 -1.080 68479.92 REV / 1.000E+13 0.000 0.00 / A-C3H5CHO+OH<=>A-C3H5CO+H2O 2.690E+10 0.760 -340.11 REV / 1.741E+10 0.760 31200.05 / A-C3H5CHO+OH<=>C2H3CHCHO+H2O 3.120E+06 2.000 -298.04 REV / 1.246E+08 1.790 34929.97 / A-C3H5CHO+HO2<=>A-C3H5CO+H2O2 3.000E+12 0.000 11919.93 REV / 1.152E+13 -0.330 11989.96 / A-C3H5CHO+HO2<=>C2H3CHCHO+H2O2 9.630E+03 2.600 13909.89 REV / 2.283E+06 2.060 17669.93 / A-C3H5CHO+CH3O2<=>A-C3H5CO+CH3O2H 1.000E+12 0.000 11919.93 REV / 1.579E+13 -0.510 11270.08 / A-C3H5CHO+CH3O2<=>C2H3CHCHO+CH3O2H 1.990E+12 0.000 17049.95 REV / 1.939E+15 -0.720 20090.11 / A-C3H5CO<=>A-C3H5+CO 6.199E+15 -1.090 -330.07 REV / 1.500E+11 0.000 4809.99 / C2H3CHCHO+HO2=>C2H3CHO+HCO+OH 8.910E+12 0.000 0.00 N-C3H7COCH3+OH<=>C3H6COCH3-1+H2O 2.065E+07 1.730 753.11 REV / 3.604E+06 1.750 20169.93 / N-C3H7COCH3+OH<=>C3H6COCH3-2+H2O 3.615E+07 1.640 -246.89 REV / 3.668E+05 2.010 21659.89 / N-C3H7COCH3+OH<=>C3H6COCH3-3+H2O 8.450E+11 0.000 -228.01 REV / 2.368E+13 -0.280 28700.05 / N-C3H7COCH3+OH<=>N-C3H7COCH2+H2O 5.100E+11 0.000 1191.92 REV / 9.286E+13 -0.740 27729.92 / N-C3H7COCH3+HO2<=>C3H6COCH3-1+H2O2 2.380E+04 2.550 16489.96 REV / 2.465E+04 2.240 4441.92 / N-C3H7COCH3+HO2<=>C3H6COCH3-2+H2O2 5.600E+12 0.000 17700.05 REV / 3.373E+11 0.050 8141.97 / N-C3H7COCH3+HO2<=>C3H6COCH3-3+H2O2 2.000E+11 0.000 8697.90 REV / 3.327E+13 -0.600 6159.89 / N-C3H7COCH3+HO2<=>N-C3H7COCH2+H2O2 2.380E+04 2.550 14690.01 REV / 2.572E+07 1.480 9761.95 / N-C3H7COCH3+CH3O2<=>C3H6COCH3-1+CH3O2H 3.010E+12 0.000 19380.02 REV / 1.281E+13 -0.490 6607.07 / N-C3H7COCH3+CH3O2<=>C3H6COCH3-2+CH3O2H 1.990E+12 0.000 17049.95 REV / 4.926E+11 -0.130 6773.90 / N-C3H7COCH3+CH3O2<=>C3H6COCH3-3+CH3O2H 2.000E+12 0.000 15250.00 REV / 1.367E+15 -0.780 11989.96 / N-C3H7COCH3+CH3O2<=>N-C3H7COCH2+CH3O2H 3.010E+12 0.000 17580.07 REV / 1.337E+16 -1.250 11929.97 / C3H6COCH3-1<=>C2H4+CH3COCH2 2.904E+16 -1.210 27000.00 REV / 1.000E+11 0.000 8599.90 / C3H6COCH3-2<=>C3H6+CH3CO 2.719E+16 -1.050 25590.11 REV / 1.000E+11 0.000 7799.95 / C3H6COCH3-3<=>MVK+CH3 9.615E+15 -0.750 32390.06 REV / 1.000E+11 0.000 7799.95 / N-C3H7COCH2<=>N-C3H7+CH2CO 1.226E+18 -1.400 43450.05 REV / 1.000E+11 0.000 11599.90 / C2H5COC2H5+OH<=>C2H5COC2H4P+H2O 1.054E+10 0.970 1586.04 REV / 1.194E+09 0.950 21030.11 / C2H5COC2H5+OH<=>C2H5COC2H4S+H2O 1.690E+12 0.000 -228.01 REV / 3.296E+13 -0.320 28739.96 / C2H5COC2H5+HO2<=>C2H5COC2H4P+H2O2 4.760E+04 2.550 16489.96 REV / 3.201E+04 2.200 4472.04 / C2H5COC2H5+HO2<=>C2H5COC2H4S+H2O2 4.000E+11 0.000 8697.90 REV / 4.631E+13 -0.650 6200.05 / C2H5COC2H5+O2<=>C2H5COC2H4P+HO2 4.100E+13 0.000 51309.99 REV / 1.949E+10 0.310 -1881.93 / C2H5COC2H5+O2<=>C2H5COC2H4S+HO2 3.100E+13 0.000 41969.89 REV / 2.537E+12 0.000 -1701.96 / C2H5COC2H5+H<=>C2H5COC2H4P+H2 1.832E+07 2.000 7700.05 REV / 4.794E+05 1.980 11989.96 / C2H5COC2H5+H<=>C2H5COC2H4S+H2 8.960E+06 2.000 3200.05 REV / 4.036E+07 1.680 17010.04 / C2H5COC2H5+C2H3<=>C2H5COC2H4P+C2H4 1.000E+12 0.000 10400.10 REV / 3.850E+08 0.810 14039.91 / C2H5COC2H5+C2H3<=>C2H5COC2H4S+C2H4 6.000E+11 0.000 5599.90 REV / 3.976E+10 0.500 18760.04 / C2H5COC2H5+C2H5<=>C2H5COC2H4P+C2H6 1.000E+11 0.000 13400.10 REV / 1.070E+13 -0.580 14000.00 / C2H5COC2H5+C2H5<=>C2H5COC2H4S+C2H6 6.000E+10 0.000 8599.90 REV / 1.105E+15 -0.890 18719.89 / C2H5COC2H5+CH3O<=>C2H5COC2H4P+CH3OH 4.340E+11 0.000 6460.09 REV / 5.475E+09 0.000 9020.08 / C2H5COC2H5+CH3O<=>C2H5COC2H4S+CH3OH 2.900E+11 0.000 2771.03 REV / 6.298E+11 -0.300 14849.90 / C2H5COC2H5+CH3O2<=>C2H5COC2H4P+CH3O2H 6.020E+12 0.000 19380.02 REV / 1.664E+13 -0.520 6641.97 / C2H5COC2H5+CH3O2<=>C2H5COC2H4S+CH3O2H 4.000E+12 0.000 15250.00 REV / 1.903E+15 -0.830 12030.11 / C2H5COC2H4P<=>C2H5CO+C2H4 1.769E+17 -1.460 29539.91 REV / 8.000E+10 0.000 11299.95 / C2H5COC2H4S<=>C2H5COC2H3+H 8.704E+16 -0.820 42130.02 REV / 1.300E+13 0.000 1559.99 / C2H5COC2H3+OH<=>C2H5COCH2+CH2O 1.000E+10 0.000 0.00 REV / 1.673E+11 -0.390 18219.89 / C2H5COC2H3+OH<=>P-C2H4COC2H3+H2O 7.550E+09 0.970 1586.04 REV / 1.285E+08 2.530 20210.09 / C2H5COC2H3+OH<=>S-C2H4COC2H3+H2O 8.450E+11 0.000 -228.01 REV / 1.350E+13 -0.200 28599.90 / C2H5COC2H3+HO2<=>C2H5CO+CH2CHO+OH 6.030E+09 0.000 7949.09 REV / 1.000E+00 0.000 0.00 / C2H5COC2H3+HO2<=>P-C2H4COC2H3+H2O2 2.380E+04 2.550 16489.96 REV / 2.405E+03 3.780 3652.01 / C2H5COC2H3+HO2<=>S-C2H4COC2H3+H2O2 2.000E+11 0.000 8697.90 REV / 1.896E+13 -0.530 6065.01 / C2H5COC2H3+CH3O2<=>C2H5CO+CH2CHO+CH3O 3.970E+11 0.000 17049.95 REV / 1.000E+00 0.000 0.00 / C2H5COC2H3+CH3O2<=>P-C2H4COC2H3+CH3O2H 3.010E+12 0.000 19380.02 REV / 1.250E+12 1.060 5821.94 / C2H5COC2H3+CH3O2<=>S-C2H4COC2H3+CH3O2H 2.000E+12 0.000 15250.00 REV / 7.793E+14 -0.710 11900.10 / P-C2H4COC2H3<=>C2H3CO+C2H4 5.263E+14 0.380 21460.09 REV / 8.000E+10 0.000 11299.95 / S-C2H4COC2H3<=>CH3CHCO+C2H3 1.637E+16 -0.740 54590.11 REV / 8.000E+10 0.000 12599.90 / O2+C6H12-1=>CH2O+N-C4H9CHO 1.000E+14 0.000 37000.00 C6H12-1<=>2C3H6 4.000E+12 0.000 58000.00 C6H111-3+H<=>C6H12-1 1.000E+14 0.000 0.00 C5H91-5+CH3<=>C6H12-1 1.000E+13 0.000 0.00 P-C4H9+C2H3<=>C6H12-1 1.000E+13 0.000 0.00 C4H71-4+C2H5<=>C6H12-1 8.000E+12 0.000 0.00 C6H111-3+H<=>C6H12-2 1.000E+14 0.000 0.00 C6H112-4+H<=>C6H12-2 1.000E+14 0.000 0.00 C5H92-5+CH3<=>C6H12-2 1.000E+13 0.000 0.00 N-C3H7+T-C3H5<=>C6H12-2 1.000E+13 0.000 0.00 C6H112-4+H<=>C6H12-3 1.000E+14 0.000 0.00 C4H71-1+C2H5<=>C6H12-3 1.000E+13 0.000 0.00 C6H12-1+O2<=>C6H111-3+HO2 2.200E+12 0.000 37219.89 C6H12-1+O2<=>C6H111-4+HO2 2.000E+13 0.000 49640.06 C6H12-1+O2<=>C6H111-5+HO2 2.000E+13 0.000 49640.06 C6H12-1+O2<=>C6H111-6+HO2 3.000E+13 0.000 52289.91 C6H12-1+O<=>C6H111-3+OH 6.600E+05 2.430 1210.09 C6H12-1+O<=>C6H111-4+OH 5.510E+05 2.450 2830.07 C6H12-1+O<=>C6H111-5+OH 5.510E+05 2.450 2830.07 C6H12-1+O<=>C6H111-6+OH 9.800E+05 2.430 4750.00 C6H12-2+O2<=>C6H111-3+HO2 5.500E+12 0.000 39900.10 C6H12-2+O2<=>C6H112-4+HO2 2.200E+12 0.000 37219.89 C6H12-2+O2<=>C6H112-5+HO2 2.000E+13 0.000 49640.06 C6H12-2+O2<=>C6H112-6+HO2 3.000E+13 0.000 52289.91 C6H12-2+O<=>C6H111-3+OH 4.410E+05 2.420 3150.10 C6H12-2+O<=>C6H112-4+OH 6.600E+05 2.430 1210.09 C6H12-2+O<=>C6H112-5+OH 5.510E+05 2.450 2830.07 C6H12-2+O<=>C6H112-6+OH 9.800E+05 2.430 4750.00 C6H12-3+O2<=>C6H112-4+HO2 4.400E+12 0.000 37219.89 C6H12-3+O2<=>C6H113-1+HO2 6.000E+13 0.000 52289.91 C6H12-3+O<=>C6H112-4+OH 1.320E+06 2.430 1210.09 C6H12-3+O<=>C6H113-1+OH 1.960E+06 2.430 4750.00 C2H5+C4H6<=>C6H111-3 8.500E+10 0.000 8299.95 CH3+C5H81-4<=>C6H111-4 1.000E+11 0.000 7799.95 A-C3H5+C3H6<=>C6H111-5 4.000E+11 0.000 16900.10 C4H71-4+C2H4<=>C6H111-6 1.000E+11 0.000 8200.05 CH3+C5H81-3<=>C6H112-4 6.000E+10 0.000 7500.00 T-C3H5+C3H6<=>C6H112-5 6.300E+11 0.000 3099.90 C4H71-3+C2H4<=>C6H112-6 4.000E+11 0.000 13049.95 C4H71-1+C2H4<=>C6H113-1 6.300E+11 0.000 3099.90 C6H111-6<=>C6H111-4 3.800E+10 0.670 36000.00 C6H111-6<=>C6H111-5 3.560E+10 0.880 37299.95 C6H112-6<=>C6H112-4 3.800E+10 0.670 28400.10 C6H112-6<=>C6H112-5 3.560E+10 0.880 37299.95 C6H113-1<=>C6H112-4 3.560E+10 0.880 29599.90 C6H111-3+O2<=>C6H112O2-1 2.000E+12 0.000 0.00 C6H111-3+O2<=>C6H111O2-3 2.000E+12 0.000 0.00 C6H111-4+O2<=>C6H111O2-4 7.540E+12 0.000 0.00 C6H111-5+O2<=>C6H111O2-5 7.540E+12 0.000 0.00 C6H111-6+O2<=>C6H111O2-6 4.520E+12 0.000 0.00 C6H112-4+O2<=>C6H113O2-2 2.000E+12 0.000 0.00 C6H112-4+O2<=>C6H112O2-4 2.000E+12 0.000 0.00 C6H112-5+O2<=>C6H112O2-5 7.540E+12 0.000 0.00 C6H112-6+O2<=>C6H112O2-6 4.520E+12 0.000 0.00 C6H113-1+O2<=>C6H113O2-1 4.520E+12 0.000 0.00 C6H111O2-3=>C6H101-3+HO2 1.004E+39 -8.110 40500.00 C6H111O2-4=>C6H101-3+HO2 2.040E+38 -8.110 38500.00 C6H111O2-5=>C6H101-4+HO2 1.004E+39 -8.110 40500.00 C6H111O2-6=>C6H101-5+HO2 1.004E+39 -8.110 40500.00 C6H111O2-5=>C6H101-5+HO2 1.008E+43 -9.410 41500.00 C6H112O2-4=>C6H101-3+HO2 5.040E+38 -8.110 40500.00 C6H112O2-5=>C6H102-4+HO2 1.040E+38 -8.110 37500.00 C6H112O2-6=>C6H101-4+HO2 5.040E+38 -8.110 40500.00 C6H113O2-2=>C6H101-3+HO2 5.080E+42 -9.410 41500.00 C6H113O2-1=>C6H101-3+HO2 1.040E+38 -8.110 37500.00 C6H111O2-3<=>C6H101OOH3-4 2.000E+11 0.000 26450.05 C6H111O2-3<=>C6H101OOH3-5 2.500E+10 0.000 20450.05 C6H111O2-3<=>C6H101OOH3-6 9.376E+09 0.000 21950.05 C6H111O2-4<=>C6H101OOH4-3 2.000E+11 0.000 24450.05 C6H111O2-4<=>C6H101OOH4-5 2.000E+11 0.000 26450.05 C6H111O2-4<=>C6H101OOH4-6 3.750E+10 0.000 24000.00 C6H111O2-5<=>C6H101OOH5-3 2.500E+10 0.000 18450.05 C6H111O2-5<=>C6H101OOH5-4 2.000E+11 0.000 26450.05 C6H111O2-5<=>C6H101OOH5-6 3.000E+11 0.000 29000.00 C6H111O2-6<=>C6H101OOH6-3 3.125E+09 0.000 16650.10 C6H111O2-6<=>C6H101OOH6-4 2.500E+10 0.000 20450.05 C6H111O2-6<=>C6H101OOH6-5 2.000E+11 0.000 26450.05 C6H112O2-4<=>C6H102OOH4-5 2.000E+11 0.000 26450.05 C6H112O2-4<=>C6H102OOH4-6 3.750E+10 0.000 24000.00 C6H112O2-5<=>C6H102OOH5-4 2.000E+11 0.000 24450.05 C6H112O2-5<=>C6H102OOH5-6 3.000E+11 0.000 29000.00 C6H112O2-6<=>C6H102OOH6-4 2.500E+10 0.000 18450.05 C6H112O2-6<=>C6H102OOH6-5 2.000E+11 0.000 26450.05 C6H113O2-1<=>C6H103OOH1-2 2.000E+11 0.000 24450.05 C6H113O2-2<=>C6H103OOH2-1 3.000E+11 0.000 29000.00 C6H101OOH3-4=>ETES1+OH 6.000E+11 0.000 22000.00 C6H101OOH3-5=>MVO-+OH 7.500E+10 0.000 15250.00 C6H101OOH3-4=>VTHF+OH 9.375E+09 0.000 7000.00 C6H101OOH4-3=>EDHF+OH 9.375E+09 0.000 7000.00 C6H101OOH4-3=>ETES1+OH 6.000E+11 0.000 22000.00 C6H101OOH4-5=>ETES1+OH 6.000E+11 0.000 22000.00 C6H101OOH4-6=>ETES1+OH 7.500E+10 0.000 15250.00 C6H101OOH5-3=>MVO-+OH 7.500E+10 0.000 15250.00 C6H101OOH5-4=>ETES1+OH 6.000E+11 0.000 22000.00 C6H101OOH5-6=>ETES1+OH 6.000E+11 0.000 22000.00 C6H101OOH6-3=>VTHF+OH 9.375E+09 0.000 7000.00 C6H101OOH6-4=>ETES1+OH 7.500E+10 0.000 15250.00 C6H101OOH6-5=>ETES1+OH 6.000E+11 0.000 22000.00 C6H102OOH4-5=>ETES1+OH 6.000E+11 0.000 22000.00 C6H102OOH4-6=>ETES1+OH 7.500E+10 0.000 15250.00 C6H102OOH5-4=>ETES1+OH 6.000E+11 0.000 22000.00 C6H102OOH5-6=>ETES1+OH 6.000E+11 0.000 22000.00 C6H102OOH6-4=>ETES1+OH 7.500E+10 0.000 15250.00 C6H102OOH6-5=>ETES1+OH 6.000E+11 0.000 22000.00 C6H103OOH2-1=>ETES1+OH 6.000E+11 0.000 22000.00 C6H103OOH1-2=>ETES1+OH 6.000E+11 0.000 22000.00 HO2+C6H101-3<=>C6H101OOH3-4 4.850E+11 0.000 10000.00 HO2+C6H101-3<=>C6H101OOH4-3 4.850E+11 0.000 9000.00 HO2+C6H101-4<=>C6H101OOH4-5 3.400E+11 0.000 11799.95 HO2+C6H101-4<=>C6H101OOH5-4 3.400E+11 0.000 11799.95 HO2+C6H101-5<=>C6H101OOH5-6 1.000E+12 0.000 13700.05 HO2+C6H101-5<=>C6H101OOH6-5 1.000E+12 0.000 13700.05 HO2+C6H102-4<=>C6H102OOH4-5 3.800E+11 0.000 8799.95 HO2+C6H102-4<=>C6H102OOH5-4 3.800E+11 0.000 7799.95 HO2+C6H101-4<=>C6H102OOH5-6 1.000E+12 0.000 13700.05 HO2+C6H101-4<=>C6H102OOH6-5 1.000E+12 0.000 13700.05 HO2+C6H101-3<=>C6H103OOH2-1 4.850E+11 0.000 10000.00 HO2+C6H101-3<=>C6H103OOH1-2 4.850E+11 0.000 9000.00 C6H12-1+HO2<=>C6H12OOH1-2 1.000E+12 0.000 13700.05 C6H12-1+HO2<=>C6H12OOH2-1 1.000E+12 0.000 13700.05 C6H12-2+HO2<=>C6H12OOH2-3 6.800E+11 0.000 11799.95 C6H12-2+HO2<=>C6H12OOH3-2 6.800E+11 0.000 11799.95 C6H12-3+HO2<=>C6H12OOH3-4 6.800E+11 0.000 11799.95 C6H101OOH3-4=>CH3+A-C3H5OOH+C2H2 3.000E+13 0.000 33500.00 C6H101OOH3-5=>OH+C3H6+C2H3CHO 3.000E+13 0.000 23000.00 C6H101OOH3-6=>HO2+C4H6+C2H4 3.000E+13 0.000 30000.00 C6H101OOH4-3=>C2H5+CH3O2H+C3H2 1.000E+13 0.000 35000.00 C6H101OOH4-5=>A-C3H5+A-C3H5OOH 3.000E+13 0.000 23000.00 C6H101OOH4-6=>OH+MVK+C2H4 3.000E+13 0.000 30000.00 C6H101OOH5-3=>OH+C4H6+CH3CHO 1.000E+13 0.000 35000.00 C6H101OOH5-4=>CH3+CH3O2H+2C2H2 3.000E+13 0.000 33500.00 C6H101OOH5-6=>C4H71-4+C2H3OOH 3.000E+13 0.000 30000.00 C6H101OOH6-3=>HO2+C4H6+C2H4 1.000E+13 0.000 35000.00 C6H101OOH6-4=>OH+C5H81-4+CH2O 3.000E+13 0.000 29500.00 C6H101OOH6-5=>A-C3H5+A-C3H5OOH 3.000E+13 0.000 23000.00 C6H102OOH4-6=>OH+MVK+C2H4 3.000E+13 0.000 22000.00 C6H102OOH5-6=>C4H71-3+CH2CHO+OH 3.000E+13 0.000 22000.00 C6H102OOH6-4=>OH+C5H81-3+CH2O 1.000E+13 0.000 35000.00 C6H102OOH6-5=>T-C3H5+A-C3H5OOH 3.000E+13 0.000 39000.00 C6H103OOH2-1=>C4H71-4+CH2CHO+OH 3.000E+13 0.000 39000.00 C6H101OOH3-4+O2<=>C6H101OOH3-4O2 7.540E+12 0.000 0.00 C6H101OOH3-5+O2<=>C6H101OOH3-5O2 7.540E+12 0.000 0.00 C6H101OOH3-6+O2<=>C6H101OOH3-6O2 4.520E+12 0.000 0.00 C6H101OOH4-3+O2<=>C6H101OOH4-3O2 2.000E+12 0.000 0.00 C6H101OOH4-5+O2<=>C6H101OOH4-5O2 7.540E+12 0.000 0.00 C6H101OOH4-6+O2<=>C6H101OOH4-6O2 4.520E+12 0.000 0.00 C6H101OOH5-3+O2<=>C6H101OOH5-3O2 2.000E+12 0.000 0.00 C6H101OOH5-4+O2<=>C6H101OOH5-4O2 7.540E+12 0.000 0.00 C6H101OOH5-6+O2<=>C6H101OOH5-6O2 4.520E+12 0.000 0.00 C6H101OOH6-3+O2<=>C6H101OOH6-3O2 2.000E+12 0.000 0.00 C6H101OOH6-4+O2<=>C6H101OOH6-4O2 7.540E+12 0.000 0.00 C6H101OOH6-5+O2<=>C6H101OOH6-5O2 7.540E+12 0.000 0.00 C6H102OOH4-5+O2<=>C6H102OOH4-5O2 7.540E+12 0.000 0.00 C6H102OOH4-6+O2<=>C6H102OOH4-6O2 4.520E+12 0.000 0.00 C6H102OOH5-4+O2<=>C6H102OOH5-4O2 1.000E+12 0.000 0.00 C6H102OOH5-6+O2<=>C6H102OOH5-6O2 4.520E+12 0.000 0.00 C6H102OOH6-4+O2<=>C6H102OOH6-4O2 1.000E+12 0.000 0.00 C6H102OOH6-5+O2<=>C6H102OOH6-5O2 7.540E+12 0.000 0.00 C6H103OOH2-1+O2<=>C6H103OOH2-1O2 4.520E+12 0.000 0.00 C6H103OOH1-2+O2<=>C6H103OOH1-2O2 1.000E+12 0.000 0.00 C6H101OOH3-4O2=>NC6D1KET34+OH 1.000E+11 0.000 21450.05 C6H101OOH3-5O2=>NC6D1KET35+OH 1.250E+10 0.000 15450.05 C6H101OOH3-6O2=>NC6D1KET36+OH 1.563E+09 0.000 13650.10 C6H101OOH4-3O2=>NC6D1KET43+OH 1.000E+11 0.000 23450.05 C6H101OOH4-5O2=>NC6D1KET45+OH 1.000E+11 0.000 23450.05 C6H101OOH4-6O2=>NC6D1KET46+OH 1.250E+10 0.000 17450.05 C6H101OOH5-3O2=>NC6D1KET53+OH 1.250E+10 0.000 17450.05 C6H101OOH5-4O2=>NC6D1KET54+OH 1.000E+11 0.000 23450.05 C6H101OOH5-6O2=>NC6D1KET56+OH 1.000E+11 0.000 23450.05 C6H101OOH6-3O2=>NC6D1KET63+OH 3.120E+09 0.000 22150.10 C6H101OOH6-4O2=>NC6D1KET64+OH 2.500E+10 0.000 21000.00 C6H101OOH6-5O2=>NC6D1KET65+OH 2.000E+11 0.000 26150.10 C6H102OOH4-5O2=>NC6D2KET45+OH 1.000E+11 0.000 21450.05 C6H102OOH4-6O2=>NC6D2KET46+OH 1.250E+10 0.000 15450.05 C6H102OOH5-4O2=>NC6D2KET54+OH 1.000E+11 0.000 23450.05 C6H102OOH5-6O2=>NC6D2KET56+OH 1.000E+11 0.000 23450.05 C6H102OOH6-4O2=>NC6D2KET64+OH 2.500E+10 0.000 21000.00 C6H102OOH6-5O2=>NC6D2KET65+OH 2.000E+11 0.000 26000.00 C6H103OOH2-1O2=>NC6D3KET21+OH 1.000E+11 0.000 21450.05 C6H103OOH1-2O2=>NC6D3KET12+OH 2.000E+11 0.000 26000.00 NC6D1KET34=>OH+C2H3+CO+C2H5CHO 1.000E+16 0.000 39000.00 NC6D1KET35=>OH+CH2CHO+MVK 5.000E+15 0.000 39000.00 NC6D1KET35=>OH+CH3+CO+MVK 5.000E+15 0.000 39000.00 NC6D1KET36=>OH+C2H3+CO+CH2O+C2H4 1.000E+16 0.000 39000.00 NC6D1KET43=>OH+C3H5O+C2H3CHO 1.000E+16 0.000 39000.00 NC6D1KET45=>OH+C2H3+CH3CHO+CH2CO 1.000E+16 0.000 39000.00 NC6D1KET46=>OH+A-C3H5+CO+CH3CHO 1.000E+16 0.000 39000.00 NC6D1KET53=>OH+C2H5CO+C2H3CHO 1.000E+16 0.000 39000.00 NC6D1KET54=>OH+A-C3H5+CO+CH3CHO 1.000E+16 0.000 39000.00 NC6D1KET56=>OH+A-C3H5+CH2CO+CH2O 1.000E+16 0.000 39000.00 NC6D1KET63=>OH+C2H3CHO+HCO+C2H4 1.000E+16 0.000 39000.00 NC6D1KET64=>OH+A-C3H5+CH3CHO+CO 5.000E+15 0.000 39000.00 NC6D1KET64=>OH+CH2CHO+A-C3H5CHO 5.000E+15 0.000 39000.00 NC6D1KET65=>OH+HCO+CH2CO+C3H6 1.000E+16 0.000 39000.00 NC6D2KET45=>OH+T-C3H5+CO+CH3CHO 1.000E+16 0.000 39000.00 NC6D2KET46=>OH+T-C3H5+CH2CO+CH2O 1.000E+16 0.000 39000.00 NC6D2KET54=>OH+CH2CHO+MVK 1.000E+16 0.000 39000.00 NC6D2KET56=>OH+T-C3H5+CH2O+CH2CO 1.000E+16 0.000 39000.00 NC6D2KET64=>OH+CH2CHO+MVK 1.000E+16 0.000 39000.00 NC6D2KET65=>OH+C4H71-3+CO+CH2O 1.000E+16 0.000 39000.00 NC6D3KET21=>OH+C4H71-4+CO+CH2O 1.000E+16 0.000 39000.00 NC6D3KET12=>OH+HCO+C4H7CHO1-4 1.000E+16 0.000 39000.00 C6H12OH-1=>CH3CHO+P-C4H9 1.500E+13 0.000 30000.00 C6H12OH-1=>C2H5CHO+N-C3H7 1.500E+13 0.000 30000.00 C6H12OH-2=>N-C3H7CHO+C2H5 1.500E+13 0.000 30000.00 C6H12OH-2=>N-C4H9CHO+CH3 1.500E+13 0.000 30000.00 C6H12OH-3=>N-C3H7CHO+C2H5 3.000E+13 0.000 30000.00 C6H12-3+O<=>N-C3H7+C2H5CO 1.000E+11 0.000 -1049.95 C6H111-4+HO2<=>C6H111O2H-4 9.000E+12 0.000 0.00 C6H111-5+HO2<=>C6H111O2H-5 9.000E+12 0.000 0.00 C6H111-6+HO2<=>C6H111O2H-6 9.000E+12 0.000 0.00 C6H112-5+HO2<=>C6H112O2H-5 9.000E+12 0.000 0.00 C6H112-6+HO2<=>C6H112O2H-6 9.000E+12 0.000 0.00 C6H112-4+HO2<=>C6H113O2H-2 4.000E+12 0.000 0.00 C6H112-4+HO2<=>C6H112O2H-4 4.000E+12 0.000 0.00 C6H113-1+HO2<=>C6H113O2H-1 9.000E+12 0.000 0.00 C6H112O2-1=>C2H3COC3H7+OH 4.000E+12 0.000 38000.00 C6H111O2-3=>C2H3COC3H7+OH 4.000E+12 0.000 38000.00 C6H101OOH3-6=>C2H3COC3H7+OH 1.000E+11 0.000 16700.05 C6H111O2H-4=>OH+C2H5CHO+A-C3H5 1.000E+16 0.000 39000.00 C6H111O2H-5=>OH+CH3CHO+C4H71-4 1.000E+16 0.000 39000.00 C6H111O2H-6=>OH+CH2O+C5H91-5 1.000E+16 0.000 39000.00 C6H112O2H-4=>OH+MVK+C2H5 1.000E+16 0.000 39000.00 C6H112O2H-5=>OH+CH3CHO+C4H71-3 1.000E+16 0.000 39000.00 C6H112O2H-6=>OH+CH2O+C5H91-5 1.000E+16 0.000 39000.00 C6H113O2H-2=>OH+CH3CHO+C4H71-4 1.000E+16 0.000 39000.00 C6H113O2H-1=>OH+CH2O+C5H91-3 1.000E+16 0.000 39000.00 O2+ETES1=>HO2+MVK+C2H3 2.045E+07 2.000 40722.51 H+ETES1=>H2+MVK+C2H3 2.574E+07 2.000 3950.53 OH+ETES1=>H2O+MVK+C2H3 4.793E+06 2.000 -2259.80 O+ETES1=>OH+MVK+C2H3 1.624E+07 2.000 2579.59 HO2+ETES1=>H2O2+MVK+C2H3 6.465E+05 2.000 11887.67 HCO+ETES1=>CH2O+MVK+C2H3 1.516E+06 2.000 12360.42 CH3+ETES1=>CH4+MVK+C2H3 4.684E+05 2.000 4871.18 C2H5+ETES1=>C2H6+MVK+C2H3 2.758E+05 2.000 7657.98 CH3O+ETES1=>CH3OH+MVK+C2H3 5.136E+05 2.000 1583.65 CH3O2+ETES1=>CH3O2H+MVK+C2H3 9.133E+05 2.000 12360.42 O2+VTHF=>HO2+MVK+C2H3 2.045E+07 2.000 40722.51 H+VTHF=>H2+MVK+C2H3 2.574E+07 2.000 3950.53 OH+VTHF=>H2O+MVK+C2H3 4.793E+06 2.000 -2259.80 O+VTHF=>OH+MVK+C2H3 1.624E+07 2.000 2579.59 HO2+VTHF=>H2O2+MVK+C2H3 6.465E+05 2.000 11887.67 HCO+VTHF=>CH2O+MVK+C2H3 1.516E+06 2.000 12360.42 CH3+VTHF=>CH4+MVK+C2H3 4.684E+05 2.000 4871.18 C2H5+VTHF=>C2H6+MVK+C2H3 2.758E+05 2.000 7657.98 CH3O+VTHF=>CH3OH+MVK+C2H3 5.136E+05 2.000 1583.65 CH3O2+VTHF=>CH3O2H+MVK+C2H3 9.133E+05 2.000 12360.42 C2H3+VTHF=>C2H4+MVK+C2H3 8.139E+05 2.000 4871.18 O2+EDHF=>HO2+MVK+C2H3 2.045E+07 2.000 40722.51 H+EDHF=>H2+MVK+C2H3 2.574E+07 2.000 3950.53 OH+EDHF=>H2O+MVK+C2H3 4.793E+06 2.000 -2259.80 O+EDHF=>OH+MVK+C2H3 1.624E+07 2.000 2579.59 HO2+EDHF=>H2O2+MVK+C2H3 6.465E+05 2.000 11887.67 HCO+EDHF=>CH2O+MVK+C2H3 1.516E+06 2.000 12360.42 CH3+EDHF=>CH4+MVK+C2H3 4.684E+05 2.000 4871.18 C2H5+EDHF=>C2H6+MVK+C2H3 2.758E+05 2.000 7657.98 C2H3+EDHF=>C2H4+MVK+C2H3 8.139E+05 2.000 4871.18 CH3O2+EDHF=>CH3O2H+MVK+C2H3 9.133E+05 2.000 12360.42 CH3O+EDHF=>CH3OH+MVK+C2H3 5.136E+05 2.000 1583.65 O2+C5H81-4=>HO2+A-C3H5+C2H2 5.111E+06 2.000 40722.51 H+C5H81-4=>H2+A-C3H5+C2H2 6.435E+06 2.000 3950.53 OH+C5H81-4=>H2O+A-C3H5+C2H2 1.198E+06 2.000 -2259.80 O+C5H81-4=>OH+A-C3H5+C2H2 4.060E+06 2.000 2579.59 HO2+C5H81-4=>H2O2+A-C3H5+C2H2 1.616E+05 2.000 11887.67 HCO+C5H81-4=>CH2O+A-C3H5+C2H2 3.789E+05 2.000 12360.42 CH3+C5H81-4=>CH4+A-C3H5+C2H2 1.171E+05 2.000 4871.18 C2H5+C5H81-4=>C2H6+A-C3H5+C2H2 6.895E+04 2.000 7657.98 CH3O+C5H81-4=>CH3OH+A-C3H5+C2H2 1.284E+05 2.000 1583.65 CH3O2+C5H81-4=>CH3O2H+A-C3H5+C2H2 2.283E+05 2.000 12360.42 C2H3+C5H81-4=>C2H4+A-C3H5+C2H2 2.035E+05 2.000 4871.18 C6H101-3+H<=>C6H111-3 2.500E+11 0.500 2619.98 C6H101-3+H<=>C6H111-4 2.500E+11 0.500 2619.98 C6H101-3+H<=>C6H113-1 4.250E+11 0.500 1229.92 C6H101-3+H<=>C6H112-4 2.500E+11 0.500 2619.98 C6H101-4+H<=>C6H111-4 2.500E+11 0.500 2619.98 C6H101-4+H<=>C6H111-5 2.500E+11 0.500 2619.98 C6H101-4+H<=>C6H112-5 4.250E+11 0.500 1229.92 C6H101-4+H<=>C6H112-6 2.500E+11 0.500 2619.98 C6H101-5+H<=>C6H111-5 4.250E+11 0.500 1229.92 C6H101-5+H<=>C6H111-6 2.500E+11 0.500 2619.98 C6H101-3+O=>C5H91-3+HCO 2.000E+11 0.000 -1049.95 C6H101-4+O=>C5H92-5+HCO 2.000E+11 0.000 -1049.95 C6H101-5+O=>C5H91-5+HCO 2.000E+11 0.000 -1049.95 C6H101-3+OH=>C5H91-3+CH2O 1.000E+12 0.000 0.00 C6H101-4+OH=>C5H92-5+CH2O 1.000E+12 0.000 0.00 C6H101-5+OH=>C5H91-5+CH2O 1.000E+12 0.000 0.00 C6H101-3+OH=>C2H3+C4H6+H2O 2.764E+04 2.640 -1918.98 C6H101-4+OH=>C2H3+C4H6+H2O 2.764E+04 2.640 -1918.98 C6H101-5+OH=>C2H3+C4H6+H2O 2.764E+04 2.640 -1918.98 C6H101-3+HO2=>C2H3+C4H6+H2O2 4.820E+03 2.550 10530.11 C6H101-4+HO2=>C2H3+C4H6+H2O2 4.820E+03 2.550 10530.11 C6H101-5+HO2=>C2H3+C4H6+H2O2 4.820E+03 2.550 10530.11 C6H101-3+H=>C2H3+C4H6+H2 3.376E+05 2.360 206.98 C6H101-4+H=>C2H3+C4H6+H2 3.376E+05 2.360 206.98 C6H101-5+H=>C2H3+C4H6+H2 3.376E+05 2.360 206.98 !#==========================================================================# !# MISSING C5 IN THE BASE MECHANISM # !#==========================================================================# C4H10(+M)<=>2C2H5(+M) 1.355E+37 -6.036 92929.02 LOW / 4.720E+18 0.000 49580.07 / ! FCCHECK/ 0.92 1E-20 0.07998 32430 1 4858 C4H10(+M)<=>N-C3H7+CH3(+M) 6.600E+52 -10.626 100330.07 LOW / 5.340E+17 0.000 42960.09 / ! FCCHECK/ 0.905 1E-20 0.09502 5348 1 4326 C4H10<=>P-C4H9+H 1.344E+17 -0.356 101200.05 REV / 3.610E+13 0.000 0.00 / C4H10<=>S-C4H9+H 1.975E+18 -0.694 98719.89 REV / 3.610E+13 0.000 0.00 / C4H10+O2<=>P-C4H9+HO2 6.000E+13 0.000 52340.11 REV / 3.377E+10 0.284 -18.88 / C4H10+O2<=>S-C4H9+HO2 4.000E+13 0.000 49799.95 REV / 1.532E+09 0.622 -49.00 / C4H10+A-C3H5<=>P-C4H9+C3H6 7.940E+11 0.000 20500.00 REV / 1.000E+12 0.000 20000.00 / C4H10+A-C3H5<=>S-C4H9+C3H6 3.160E+11 0.000 16400.10 REV / 1.000E+12 0.000 20000.00 / C4H10+C2H5<=>P-C4H9+C2H6 1.580E+11 0.000 12299.95 REV / 3.560E+10 0.000 12919.93 / C4H10+C2H5<=>S-C4H9+C2H6 1.000E+11 0.000 10400.10 REV / 7.120E+10 0.000 9917.07 / C4H10+C2H3<=>P-C4H9+C2H4 1.000E+12 0.000 18000.00 REV / 2.570E+12 0.000 25380.02 / C4H10+C2H3<=>S-C4H9+C2H4 8.000E+11 0.000 16799.95 REV / 2.050E+12 0.000 24179.97 / C4H10+CH3<=>P-C4H9+CH4 9.040E-01 3.650 7153.92 REV / 8.853E-02 3.836 11020.08 / C4H10+CH3<=>S-C4H9+CH4 3.020E+00 3.460 5481.12 REV / 2.013E-02 3.984 11859.94 / C4H10+H<=>P-C4H9+H2 1.880E+05 2.750 6280.11 REV / 2.018E+01 3.382 8609.94 / C4H10+H<=>S-C4H9+H2 2.600E+06 2.400 4471.08 REV / 1.900E+01 3.370 9310.95 / C4H10+OH<=>P-C4H9+H2O 1.054E+10 0.970 1586.04 REV / 1.200E+07 1.496 18809.99 / C4H10+OH<=>S-C4H9+H2O 9.340E+07 1.610 -34.89 REV / 7.235E+03 2.474 19700.05 / C4H10+O<=>P-C4H9+OH 1.130E+14 0.000 7849.90 REV / 1.480E+13 0.000 12239.96 / C4H10+O<=>S-C4H9+OH 5.620E+13 0.000 5200.05 REV / 7.350E+12 0.000 9590.11 / C4H10+HO2<=>P-C4H9+H2O2 4.080E+01 3.590 17159.89 REV / 2.534E+00 3.527 3489.96 / C4H10+HO2<=>S-C4H9+H2O2 1.264E+02 3.370 13719.89 REV / 5.343E-01 3.645 2558.08 / C4H10+CH3O<=>P-C4H9+CH3OH 3.000E+11 0.000 7000.00 REV / 1.220E+10 0.000 50000.00 / C4H10+CH3O<=>S-C4H9+CH3OH 6.000E+11 0.000 7000.00 REV / 2.441E+10 0.000 50000.00 / C4H10+C2H5O<=>P-C4H9+C2H5OH 3.000E+11 0.000 7000.00 REV / 1.000E+10 0.000 9000.00 / C4H10+C2H5O<=>S-C4H9+C2H5OH 6.000E+11 0.000 7000.00 REV / 1.000E+10 0.000 9000.00 / C4H10+P-C4H9<=>S-C4H9+C4H10 1.000E+11 0.000 10400.10 REV / 1.500E+11 0.000 12299.95 / C4H10+CH3CO3<=>P-C4H9+CH3CO3H 1.700E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / C4H10+CH3CO3<=>S-C4H9+CH3CO3H 1.120E+13 0.000 17700.05 REV / 5.000E+11 0.000 6500.00 / C4H10+O2CHO<=>P-C4H9+HO2CHO 1.680E+13 0.000 20440.01 REV / 3.680E+00 2.990 2505.02 / C4H10+O2CHO<=>S-C4H9+HO2CHO 1.120E+13 0.000 17690.01 REV / 7.595E+03 2.060 4266.01 / CH3O2+C4H10<=>CH3O2H+P-C4H9 1.386E+00 3.970 18280.11 REV / 1.675E+00 3.462 3016.01 / CH3O2+C4H10<=>CH3O2H+S-C4H9 2.037E+01 3.580 14809.99 REV / 1.675E+00 3.410 2049.95 / C2H5O2+C4H10<=>C2H5O2H+P-C4H9 4.080E+01 3.590 17159.89 REV / 4.938E+01 3.082 1898.90 / C2H5O2+C4H10<=>C2H5O2H+S-C4H9 1.264E+02 3.370 13719.89 REV / 1.041E+01 3.200 967.02 / N-C3H7O2+C4H10<=>N-C3H7O2H+P-C4H9 1.700E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / N-C3H7O2+C4H10<=>N-C3H7O2H+S-C4H9 1.120E+13 0.000 17700.05 REV / 5.000E+11 0.000 6500.00 / I-C3H7O2+C4H10<=>I-C3H7O2H+P-C4H9 1.700E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / I-C3H7O2+C4H10<=>I-C3H7O2H+S-C4H9 1.120E+13 0.000 17700.05 REV / 5.000E+11 0.000 6500.00 / P-C4H9O2+C3H8<=>P-C4H9O2H+N-C3H7 1.700E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / P-C4H9O2+C3H8<=>P-C4H9O2H+I-C3H7 2.000E+12 0.000 17000.00 REV / 5.000E+11 0.000 6500.00 / P-C4H9O2+C4H10<=>P-C4H9O2H+P-C4H9 1.700E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / P-C4H9O2+C4H10<=>P-C4H9O2H+S-C4H9 1.120E+13 0.000 17700.05 REV / 5.000E+11 0.000 6500.00 / S-C4H9O2+C3H8<=>S-C4H9O2H+N-C3H7 1.700E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / S-C4H9O2+C3H8<=>S-C4H9O2H+I-C3H7 2.000E+12 0.000 17000.00 REV / 5.000E+11 0.000 6500.00 / S-C4H9O2+C4H10<=>S-C4H9O2H+P-C4H9 1.700E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / S-C4H9O2+C4H10<=>S-C4H9O2H+S-C4H9 1.120E+13 0.000 17700.05 REV / 5.000E+11 0.000 6500.00 / P-C4H9<=>C2H5+C2H4 3.504E+12 0.463 29469.89 REV / 1.320E+04 2.480 6130.02 / S-C4H9<=>C3H6+CH3 4.803E+10 1.044 30349.90 REV / 1.760E+04 2.480 6130.02 / P-C4H9<=>C4H8-1+H 2.622E+12 0.253 35700.05 REV / 2.500E+11 0.510 2619.98 / S-C4H9<=>C4H8-2+H 2.844E+11 0.337 35520.08 REV / 2.500E+11 0.510 2619.98 / S-C4H9<=>C4H8-1+H 3.027E+11 0.591 36820.03 REV / 4.240E+11 0.510 1229.92 / P-C4H9+O2<=>C4H8-1+HO2 2.000E-18 0.000 5000.00 REV / 2.000E-19 0.000 17500.00 / S-C4H9+O2<=>C4H8-1+HO2 2.000E-18 0.000 5000.00 REV / 2.000E-19 0.000 17500.00 / S-C4H9+O2<=>C4H8-2+HO2 2.000E-18 0.000 5000.00 REV / 2.000E-19 0.000 17500.00 / C4H8-1<=>A-C3H5+CH3 5.081E+19 -1.256 76510.04 REV / 1.350E+13 0.000 0.00 / C4H8-1<=>C2H3+C2H5 2.882E+23 -1.990 101599.90 REV / 9.000E+12 0.000 0.00 / C4H8-1<=>H+C4H71-3 3.724E+14 -0.111 85200.05 REV / 5.000E+13 0.000 0.00 / C4H8-1+O2<=>C4H71-3+HO2 2.000E+13 0.000 37190.01 REV / 4.653E+12 0.070 -168.02 / C4H8-1+H<=>C4H71-1+H2 7.810E+05 2.500 12289.91 REV / 2.213E+05 2.360 6468.93 / C4H8-1+H<=>C4H71-2+H2 3.900E+05 2.500 5820.98 REV / 2.558E+04 2.550 2125.00 / C4H8-1+H<=>C4H71-3+H2 3.376E+05 2.360 206.98 REV / 4.323E+06 2.100 20330.07 / C4H8-1+H<=>C4H71-4+H2 6.651E+05 2.540 6755.98 REV / 3.045E+04 2.540 11030.11 / C4H8-1+OH<=>C4H71-1+H2O 2.140E+06 2.000 2777.96 REV / 2.625E+06 1.860 12119.98 / C4H8-1+OH<=>C4H71-2+H2O 2.220E+06 2.000 1451.00 REV / 6.304E+05 2.050 12909.89 / C4H8-1+OH<=>C4H71-3+H2O 2.764E+04 2.640 -1918.98 REV / 1.532E+06 2.380 33359.94 / C4H8-1+OH<=>C4H71-4+H2O 5.270E+09 0.970 1586.04 REV / 1.044E+09 0.970 21010.04 / C4H8-1+CH3<=>C4H71-3+CH4 3.690E+00 3.310 4001.91 REV / 1.234E+03 3.050 24609.94 / C4H8-1+CH3<=>C4H71-4+CH4 4.520E-01 3.650 7153.92 REV / 5.405E-01 3.650 11909.89 / C4H8-1+HO2<=>C4H71-3+H2O2 4.820E+03 2.550 10530.11 REV / 1.586E+06 1.960 14349.90 / C4H8-1+HO2<=>C4H71-4+H2O2 2.380E+03 2.550 16489.96 REV / 2.800E+03 2.220 4460.09 / C4H8-1+CH3O2<=>C4H71-3+CH3O2H 4.820E+03 2.550 10530.11 REV / 3.303E+06 1.790 11330.07 / C4H8-1+CH3O2<=>C4H71-4+CH3O2H 2.380E+03 2.550 16489.96 REV / 5.831E+03 2.040 1440.01 / C4H8-1+CH3O<=>C4H71-3+CH3OH 4.000E+01 2.900 8608.99 REV / 2.470E+02 2.670 27000.00 / C4H8-1+CH3O<=>C4H71-4+CH3OH 2.170E+11 0.000 6457.93 REV / 4.789E+09 0.020 9001.91 / C4H8-1+CH3CO3<=>C4H71-3+CH3CO3H 1.000E+11 0.000 8000.00 REV / 2.000E+10 0.000 10000.00 / C4H8-1+A-C3H5<=>C4H71-3+C3H6 7.900E+10 0.000 12400.10 REV / 1.000E+11 0.000 17500.00 / C4H8-1+C4H6<=>2C4H71-3 2.350E+12 0.000 46719.89 REV / 1.600E+12 0.000 0.00 / C4H8-1+C2H5O2<=>C4H71-3+C2H5O2H 1.400E+12 0.000 14900.10 REV / 3.160E+11 0.000 13000.00 / C4H8-1+N-C3H7O2<=>C4H71-3+N-C3H7O2H 1.400E+12 0.000 14900.10 REV / 3.160E+11 0.000 13000.00 / C4H8-1+I-C3H7O2<=>C4H71-3+I-C3H7O2H 1.400E+12 0.000 14900.10 REV / 3.160E+11 0.000 13000.00 / C4H8-1+P-C4H9O2<=>C4H71-3+P-C4H9O2H 1.400E+12 0.000 14900.10 REV / 3.160E+11 0.000 13000.00 / C4H8-1+S-C4H9O2<=>C4H71-3+S-C4H9O2H 1.400E+12 0.000 14900.10 REV / 3.160E+11 0.000 13000.00 / C4H8-1+CH3O2<=>C4H8O1-2+CH3O 1.000E+12 0.000 14340.11 REV / 0.000E+00 0.000 0.00 / C4H8-2<=>H+C4H71-3 2.337E+14 0.143 87890.06 REV / 5.000E+13 0.000 0.00 / C4H8-2+O2<=>C4H71-3+HO2 4.000E+13 0.000 39390.06 REV / 1.350E+13 -0.180 -924.00 / C4H8-2+H<=>C4H71-3+H2 3.460E+05 2.500 2492.11 REV / 6.428E+06 1.990 19659.89 / C4H8-2+OH<=>C4H71-3+H2O 6.240E+06 2.000 -298.04 REV / 5.019E+08 1.490 32020.08 / C4H8-2+CH3<=>C4H71-3+CH4 4.420E+00 3.500 5674.95 REV / 2.145E+03 2.990 23320.03 / C4H8-2+HO2<=>C4H71-3+H2O2 1.928E+04 2.600 13909.89 REV / 9.205E+06 1.770 14770.08 / C4H8-2+CH3O2<=>C4H71-3+CH3O2H 1.928E+04 2.600 13909.89 REV / 1.917E+07 1.590 11750.00 / C4H8-2+CH3O<=>C4H71-3+CH3OH 1.800E+01 2.950 11989.96 REV / 1.612E+02 2.470 27419.93 / C4H8-2+C2H5O2<=>C4H71-3+C2H5O2H 3.200E+12 0.000 14900.10 REV / 1.585E+11 0.000 14700.05 / C4H8-2+N-C3H7O2<=>C4H71-3+N-C3H7O2H 3.200E+12 0.000 14900.10 REV / 1.585E+11 0.000 14700.05 / C4H8-2+I-C3H7O2<=>C4H71-3+I-C3H7O2H 3.200E+12 0.000 14900.10 REV / 1.585E+11 0.000 14700.05 / C4H8-2+P-C4H9O2<=>C4H71-3+P-C4H9O2H 3.200E+12 0.000 14900.10 REV / 1.585E+11 0.000 14700.05 / C4H8-2+S-C4H9O2<=>C4H71-3+S-C4H9O2H 3.200E+12 0.000 14900.10 REV / 1.585E+11 0.000 14700.05 / C4H8-1+HO2<=>C4H8O1-2+OH 1.000E+12 0.000 14340.11 REV / 0.000E+00 0.000 0.00 / C4H8-2+HO2<=>C4H8O2-3+OH 5.620E+11 0.000 12309.99 REV / 0.000E+00 0.000 0.00 / C4H8-2+CH3O2<=>C4H8O2-3+CH3O 5.620E+11 0.000 12309.99 REV / 0.000E+00 0.000 0.00 / P-C4H8OH<=>C4H8-1+OH 1.079E+16 -0.699 28090.11 REV / 4.750E+12 0.000 -782.03 / S-C4H8OH<=>C4H8-2+OH 3.379E+17 -1.253 29919.93 REV / 4.750E+12 0.000 -782.03 / C4H8OH-1O2<=>P-C4H8OH+O2 6.753E+20 -1.944 35520.08 REV / 2.000E+12 0.000 0.00 / C4H8OH-2O2<=>S-C4H8OH+O2 7.686E+20 -1.968 35510.04 REV / 2.000E+12 0.000 0.00 / C4H8OH-1O2<=>C2H5CHO+CH2O+OH 1.000E+16 0.000 25000.00 REV / 0.000E+00 0.000 0.00 / C4H8OH-2O2<=>OH+2CH3CHO 1.000E+16 0.000 25000.00 REV / 0.000E+00 0.000 0.00 / C4H71-1<=>C2H2+C2H5 1.066E+15 -0.560 30320.03 REV / 2.000E+11 0.000 7799.95 / C4H71-2<=>A-C3H4+CH3 9.589E+14 -0.710 31260.04 REV / 2.000E+11 0.000 7799.95 / C4H71-4<=>C2H4+C2H3 8.766E+12 -0.220 36289.91 REV / 2.000E+11 0.000 7799.95 / C4H71-4<=>C4H6+H 3.000E+13 0.000 35000.00 C4H72-2<=>P-C3H4+CH3 6.326E+10 0.520 30020.08 REV / 1.000E+11 0.000 7799.95 / C4H71-3<=>C4H6+H 1.200E+14 0.000 49299.95 REV / 4.000E+13 0.000 1299.95 / C4H71-3+C2H5<=>C4H8-1+C2H4 2.590E+12 0.000 -130.98 REV / 1.149E+13 0.060 49440.01 / C4H71-3+CH3O<=>C4H8-1+CH2O 2.410E+13 0.000 0.00 REV / 2.482E+12 0.280 66330.07 / C4H71-3+O<=>C2H3CHO+CH3 6.030E+13 0.000 0.00 REV / 3.385E+15 -0.780 81630.02 / C4H71-3+HO2<=>C4H7O+OH 9.640E+12 0.000 0.00 REV / 7.290E+15 -1.090 15530.11 / C4H71-3+CH3O2<=>C4H7O+CH3O 9.640E+12 0.000 0.00 REV / 7.120E+17 -1.670 20289.91 / A-C3H5+C4H71-3<=>C3H6+C4H6 6.310E+12 0.000 0.00 REV / 1.000E+10 0.000 50000.00 / C4H71-3+O2<=>C4H6+HO2 1.000E+09 0.000 0.00 REV / 1.000E+11 0.000 17000.00 / H+C4H71-3<=>C4H6+H2 3.160E+13 0.000 0.00 REV / 1.066E+13 0.000 56809.99 / C2H5+C4H71-3<=>C4H6+C2H6 3.980E+12 0.000 0.00 REV / 3.211E+12 0.000 49840.11 / C2H3+C4H71-3<=>C2H4+C4H6 3.980E+12 0.000 0.00 REV / 1.157E+13 0.000 57710.09 / C4H71-3+C2H5O2<=>C4H7O+C2H5O 3.800E+12 0.000 -1200.05 REV / 2.000E+10 0.000 0.00 / I-C3H7O2+C4H71-3<=>I-C3H7O+C4H7O 3.800E+12 0.000 -1200.05 REV / 2.000E+10 0.000 0.00 / N-C3H7O2+C4H71-3<=>N-C3H7O+C4H7O 3.800E+12 0.000 -1200.05 REV / 2.000E+10 0.000 0.00 / C4H7O<=>CH3CHO+C2H3 7.940E+14 0.000 19000.00 REV / 1.000E+10 0.000 20000.00 / C4H7O<=>C2H3CHO+CH3 7.940E+14 0.000 19000.00 REV / 1.000E+10 0.000 20000.00 / !C4H6<=>2C2H3 4.027E+19 -1.000 98150.10 !!!ALREADY IN BASE ! REV / 1.260E+13 0.000 0.00 / C4H6+OH<=>C2H5+CH2CO 1.000E+12 0.000 0.00 REV / 3.730E+12 0.000 30020.08 / !C4H6+OH<=>CH2O+A-C3H5 1.000E+12 0.000 0.00 ! REV / 3.501E+06 0.000 71059.99 / C4H6+OH<=>C2H3+CH3CHO 1.000E+12 0.000 0.00 REV / 5.437E+11 0.000 18549.95 / C4H6+O<=>C2H4+CH2CO 1.000E+12 0.000 0.00 REV / 6.377E+11 0.000 94340.11 / C4H6+O<=>CH2O+A-C3H4 1.000E+12 0.000 0.00 REV / 1.075E+12 0.000 79049.95 / C2H3+C2H4<=>C4H6+H 5.000E+11 0.000 7299.95 REV / 1.000E+13 0.000 4700.05 / C4H8O1-2+OH<=>CH2O+A-C3H5+H2O 5.000E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C4H8O1-2+H<=>CH2O+A-C3H5+H2 5.000E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C4H8O1-2+O<=>CH2O+A-C3H5+OH 5.000E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C4H8O1-2+HO2<=>CH2O+A-C3H5+H2O2 1.000E+13 0.000 15000.00 REV / 0.000E+00 0.000 0.00 / C4H8O1-2+CH3O2<=>CH2O+A-C3H5+CH3O2H 1.000E+13 0.000 19000.00 REV / 0.000E+00 0.000 0.00 / C4H8O1-2+CH3<=>CH2O+A-C3H5+CH4 2.000E+11 0.000 10000.00 REV / 0.000E+00 0.000 0.00 / C4H8O1-3+OH<=>CH2O+A-C3H5+H2O 5.000E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C4H8O1-3+H<=>CH2O+A-C3H5+H2 5.000E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C4H8O1-3+O<=>CH2O+A-C3H5+OH 5.000E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C4H8O1-3+HO2<=>CH2O+A-C3H5+H2O2 1.000E+13 0.000 15000.00 REV / 0.000E+00 0.000 0.00 / C4H8O1-3+CH3O2<=>CH2O+A-C3H5+CH3O2H 1.000E+13 0.000 19000.00 REV / 0.000E+00 0.000 0.00 / C4H8O1-3+CH3<=>CH2O+A-C3H5+CH4 2.000E+11 0.000 10000.00 REV / 0.000E+00 0.000 0.00 / !THF+OH<=>CH2O+A-C3H5+H2O 5.000E+12 0.000 0.00 !!!See THF chemistry ! REV / 0.000E+00 0.000 0.00 / !THF+H<=>CH2O+A-C3H5+H2 5.000E+12 0.000 0.00 ! REV / 0.000E+00 0.000 0.00 / !THF+O<=>CH2O+A-C3H5+OH 5.000E+12 0.000 0.00 ! REV / 0.000E+00 0.000 0.00 / !THF+HO2<=>CH2O+A-C3H5+H2O2 1.000E+13 0.000 15000.00 ! REV / 0.000E+00 0.000 0.00 / !THF+CH3O2<=>CH2O+A-C3H5+CH3O2H 1.000E+13 0.000 19000.00 ! REV / 0.000E+00 0.000 0.00 / !THF+CH3<=>CH2O+A-C3H5+CH4 2.000E+11 0.000 10000.00 ! REV / 0.000E+00 0.000 0.00 / C4H8O2-3+OH<=>CH2O+A-C3H5+H2O 5.000E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C4H8O2-3+H<=>CH2O+A-C3H5+H2 5.000E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C4H8O2-3+O<=>CH2O+A-C3H5+OH 5.000E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C4H8O2-3+HO2<=>CH2O+A-C3H5+H2O2 1.000E+13 0.000 15000.00 REV / 0.000E+00 0.000 0.00 / C4H8O2-3+CH3O2<=>CH2O+A-C3H5+CH3O2H 1.000E+13 0.000 19000.00 REV / 0.000E+00 0.000 0.00 / C4H8O2-3+CH3<=>CH2O+A-C3H5+CH4 2.000E+11 0.000 10000.00 REV / 0.000E+00 0.000 0.00 / P-C4H9O2<=>P-C4H9+O2 2.849E+20 -1.642 35929.97 REV / 4.520E+12 0.000 0.00 / S-C4H9O2<=>S-C4H9+O2 4.329E+22 -2.216 38159.89 REV / 7.540E+12 0.000 0.00 / S-C4H9O2+CH2O<=>S-C4H9O2H+HCO 5.600E+12 0.000 13599.90 REV / 8.000E+11 0.000 10000.00 / S-C4H9O2+CH3CHO<=>S-C4H9O2H+CH3CO 2.800E+12 0.000 13599.90 REV / 1.000E+12 0.000 10000.00 / S-C4H9O2+HO2<=>S-C4H9O2H+O2 1.750E+10 0.000 -3275.10 REV / 3.861E+13 -0.796 33619.98 / I-C3H7O2+P-C4H9<=>I-C3H7O+P-C4H9O 7.000E+12 0.000 -1000.00 REV / 2.281E+13 0.075 27479.92 / I-C3H7O2+S-C4H9<=>I-C3H7O+S-C4H9O 7.000E+12 0.000 -1000.00 REV / 3.942E+15 -0.417 29190.01 / N-C3H7O2+P-C4H9<=>N-C3H7O+P-C4H9O 7.000E+12 0.000 -1000.00 REV / 1.056E+15 -0.611 27679.97 / N-C3H7O2+S-C4H9<=>N-C3H7O+S-C4H9O 7.000E+12 0.000 -1000.00 REV / 1.825E+17 -1.103 29390.06 / 2S-C4H9O2<=>O2+2S-C4H9O 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / S-C4H9O2+N-C3H7O2<=>S-C4H9O+N-C3H7O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / S-C4H9O2+I-C3H7O2<=>S-C4H9O+I-C3H7O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / S-C4H9O2+C2H5O2<=>S-C4H9O+C2H5O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / S-C4H9O2+CH3O2<=>S-C4H9O+CH3O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / S-C4H9O2+CH3CO3<=>S-C4H9O+CH3CO2+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / P-C4H9O2+HO2=>P-C4H9O+OH+O2 1.400E-14 -1.610 1859.94 S-C4H9O2+HO2=>S-C4H9O+OH+O2 1.400E-14 -1.610 1859.94 H2+P-C4H9O2<=>H+P-C4H9O2H 3.010E+13 0.000 26030.11 REV / 4.800E+13 0.000 7950.05 / H2+S-C4H9O2<=>H+S-C4H9O2H 3.010E+13 0.000 26030.11 REV / 4.800E+13 0.000 7950.05 / C2H6+P-C4H9O2<=>C2H5+P-C4H9O2H 1.700E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / C2H6+S-C4H9O2<=>C2H5+S-C4H9O2H 1.700E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / P-C4H9O2+C2H5CHO<=>P-C4H9O2H+C2H5CO 2.000E+11 0.000 9500.00 REV / 5.000E+09 0.000 10000.00 / S-C4H9O2+C2H5CHO<=>S-C4H9O2H+C2H5CO 2.000E+11 0.000 9500.00 REV / 5.000E+09 0.000 10000.00 / S-C4H9O2+CH3<=>S-C4H9O+CH3O 7.000E+12 0.000 -1000.00 REV / 1.176E+13 0.067 26109.94 / S-C4H9O2+C2H5<=>S-C4H9O+C2H5O 7.000E+12 0.000 -1000.00 REV / 1.672E+15 -0.534 28520.08 / S-C4H9O2+I-C3H7<=>S-C4H9O+I-C3H7O 7.000E+12 0.000 -1000.00 REV / 2.852E+15 -0.367 29190.01 / S-C4H9O2+N-C3H7<=>S-C4H9O+N-C3H7O 7.000E+12 0.000 -1000.00 REV / 1.688E+15 -0.503 27190.01 / S-C4H9O2+P-C4H9<=>S-C4H9O+P-C4H9O 7.000E+12 0.000 -1000.00 REV / 2.342E+15 -0.553 26869.98 / S-C4H9O2+S-C4H9<=>2S-C4H9O 7.000E+12 0.000 -1000.00 REV / 4.048E+17 -1.045 28580.07 / S-C4H9O2+A-C3H5<=>S-C4H9O+C3H5O 7.000E+12 0.000 -1000.00 REV / 4.356E+11 0.249 13530.11 / P-C4H9O2+CH2O<=>P-C4H9O2H+HCO 5.600E+12 0.000 13599.90 REV / 8.000E+11 0.000 10000.00 / P-C4H9O2+CH3CHO<=>P-C4H9O2H+CH3CO 2.800E+12 0.000 13599.90 REV / 1.000E+12 0.000 10000.00 / P-C4H9O2+HO2<=>P-C4H9O2H+O2 1.750E+10 0.000 -3275.10 REV / 4.357E+13 -0.813 33630.02 / C3H6+P-C4H9O2<=>A-C3H5+P-C4H9O2H 3.240E+11 0.000 14900.10 REV / 2.000E+10 0.000 15000.00 / C3H6+S-C4H9O2<=>A-C3H5+S-C4H9O2H 3.240E+11 0.000 14900.10 REV / 2.000E+10 0.000 15000.00 / C2H4+P-C4H9O2<=>C2H3+P-C4H9O2H 1.130E+13 0.000 30429.97 REV / 3.000E+12 0.000 11500.00 / C2H4+S-C4H9O2<=>C2H3+S-C4H9O2H 1.130E+13 0.000 30429.97 REV / 3.000E+12 0.000 11500.00 / CH3OH+P-C4H9O2<=>CH2OH+P-C4H9O2H 6.300E+12 0.000 19359.94 REV / 1.000E+09 0.000 10000.00 / CH3OH+S-C4H9O2<=>CH2OH+S-C4H9O2H 6.300E+12 0.000 19359.94 REV / 1.000E+09 0.000 10000.00 / C2H3CHO+P-C4H9O2<=>C2H3CO+P-C4H9O2H 2.800E+12 0.000 13599.90 REV / 1.000E+12 0.000 10000.00 / C2H3CHO+S-C4H9O2<=>C2H3CO+S-C4H9O2H 2.800E+12 0.000 13599.90 REV / 1.000E+12 0.000 10000.00 / CH4+P-C4H9O2<=>CH3+P-C4H9O2H 1.120E+13 0.000 24640.06 REV / 7.430E+11 0.000 5500.00 / CH4+S-C4H9O2<=>CH3+S-C4H9O2H 1.120E+13 0.000 24640.06 REV / 7.430E+11 0.000 5500.00 / C4H71-3+P-C4H9O2<=>C4H7O+P-C4H9O 7.000E+12 0.000 -1000.00 REV / 1.186E+14 -0.763 16099.90 / C4H71-3+S-C4H9O2<=>C4H7O+S-C4H9O 7.000E+12 0.000 -1000.00 REV / 2.251E+14 -0.680 15580.07 / H2O2+P-C4H9O2<=>HO2+P-C4H9O2H 2.400E+12 0.000 10000.00 REV / 2.400E+12 0.000 10000.00 / H2O2+S-C4H9O2<=>HO2+S-C4H9O2H 2.400E+12 0.000 10000.00 REV / 2.400E+12 0.000 10000.00 / 2P-C4H9O2<=>O2+2P-C4H9O 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / P-C4H9O2+S-C4H9O2<=>P-C4H9O+S-C4H9O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / P-C4H9O2+N-C3H7O2<=>P-C4H9O+N-C3H7O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / P-C4H9O2+I-C3H7O2<=>P-C4H9O+I-C3H7O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / P-C4H9O2+C2H5O2<=>P-C4H9O+C2H5O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / P-C4H9O2+CH3O2<=>P-C4H9O+CH3O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / P-C4H9O2+CH3CO3<=>P-C4H9O+CH3CO2+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / P-C4H9O2+CH3<=>P-C4H9O+CH3O 7.000E+12 0.000 -1000.00 REV / 6.199E+12 -0.015 26630.02 / P-C4H9O2+C2H5<=>P-C4H9O+C2H5O 7.000E+12 0.000 -1000.00 REV / 8.813E+14 -0.617 29039.91 / P-C4H9O2+I-C3H7<=>P-C4H9O+I-C3H7O 7.000E+12 0.000 -1000.00 REV / 1.503E+15 -0.450 29710.09 / P-C4H9O2+N-C3H7<=>P-C4H9O+N-C3H7O 7.000E+12 0.000 -1000.00 REV / 8.898E+14 -0.586 27710.09 / P-C4H9O2+P-C4H9<=>2P-C4H9O 7.000E+12 0.000 -1000.00 REV / 1.235E+15 -0.636 27390.06 / P-C4H9O2+S-C4H9<=>P-C4H9O+S-C4H9O 7.000E+12 0.000 -1000.00 REV / 2.134E+17 -1.128 29099.90 / P-C4H9O2+A-C3H5<=>P-C4H9O+C3H5O 7.000E+12 0.000 -1000.00 REV / 2.296E+11 0.167 14049.95 / P-C4H9+HO2<=>P-C4H9O+OH 7.000E+12 0.000 -1000.00 REV / 8.630E+15 -0.743 25000.00 / S-C4H9+HO2<=>S-C4H9O+OH 7.000E+12 0.000 -1000.00 REV / 1.491E+18 -1.234 26710.09 / CH3O2+P-C4H9<=>CH3O+P-C4H9O 7.000E+12 0.000 -1000.00 REV / 5.398E+14 -0.444 29239.96 / CH3O2+S-C4H9<=>CH3O+S-C4H9O 7.000E+12 0.000 -1000.00 REV / 9.329E+16 -0.936 30950.05 / P-C4H9O2H<=>P-C4H9O+OH 1.500E+16 0.000 42500.00 REV / 1.178E+08 1.712 -4342.02 / S-C4H9O2H<=>S-C4H9O+OH 9.450E+15 0.000 41599.90 REV / 1.000E+15 -0.800 0.00 / P-C4H9O<=>N-C3H7+CH2O 1.558E+21 -2.444 15229.92 REV / 5.000E+10 0.000 3456.98 / S-C4H9O<=>CH3+C2H5CHO 4.381E+16 -0.893 15200.05 REV / 5.000E+10 0.000 9043.02 / S-C4H9O<=>C2H5+CH3CHO 5.489E+22 -2.757 12650.10 REV / 3.330E+10 0.000 6396.99 / P-C4H9O2<=>C4H8OOH1-2 2.000E+11 0.000 26849.90 REV / 5.597E+08 0.339 11969.89 / P-C4H9O2<=>C4H8OOH1-3 2.500E+10 0.000 20849.90 REV / 3.231E+09 -0.136 7870.94 / P-C4H9O2<=>C4H8OOH1-4 4.688E+09 0.000 21950.05 REV / 1.269E+10 -0.523 6900.10 / S-C4H9O2<=>C4H8OOH2-1 3.000E+11 0.000 29400.10 REV / 7.442E+11 -0.511 13940.01 / S-C4H9O2<=>C4H8OOH2-3 2.000E+11 0.000 26849.90 REV / 3.994E+10 -0.196 13929.97 / S-C4H9O2<=>C4H8OOH2-4 3.750E+10 0.000 24000.00 REV / 9.302E+10 -0.511 8944.07 / P-C4H9O2<=>C4H8-1+HO2 5.044E+38 -8.110 40489.96 REV / 1.599E+30 -6.283 20349.90 / S-C4H9O2<=>C4H8-1+HO2 5.075E+42 -9.410 41489.96 REV / 2.595E+33 -7.347 16609.94 / S-C4H9O2<=>C4H8-2+HO2 5.044E+38 -8.110 40489.96 REV / 1.618E+29 -5.793 18299.95 / C4H8OOH1-2<=>C4H8-1+HO2 8.828E+16 -1.488 16260.04 REV / 1.000E+11 0.000 11000.00 / C4H8OOH2-1<=>C4H8-1+HO2 4.851E+20 -2.574 21179.97 REV / 1.000E+11 0.000 11750.00 / C4H8OOH2-3<=>C4H8-2+HO2 6.224E+19 -2.513 21020.08 REV / 1.000E+11 0.000 11750.00 / C4H8OOH1-2<=>C4H8O1-2+OH 6.000E+11 0.000 22000.00 REV / 0.000E+00 0.000 0.00 / C4H8OOH1-3<=>C4H8O1-3+OH 7.500E+10 0.000 15250.00 REV / 0.000E+00 0.000 0.00 / C4H8OOH1-4<=>THF+OH 9.375E+09 0.000 6000.00 REV / 0.000E+00 0.000 0.00 / C4H8OOH2-1<=>C4H8O1-2+OH 6.000E+11 0.000 22000.00 REV / 0.000E+00 0.000 0.00 / C4H8OOH2-3<=>C4H8O2-3+OH 6.000E+11 0.000 22000.00 REV / 0.000E+00 0.000 0.00 / C4H8OOH2-4<=>C4H8O1-3+OH 7.500E+10 0.000 15250.00 REV / 0.000E+00 0.000 0.00 / C4H8OOH1-1<=>N-C3H7CHO+OH 9.000E+14 0.000 1500.00 REV / 1.733E+08 1.890 33469.89 / C4H8OOH2-2<=>C2H5COCH3+OH 9.000E+14 0.000 1500.00 REV / 1.990E+10 1.340 35510.04 / C4H8OOH1-3<=>OH+CH2O+C3H6 6.635E+13 -0.160 29900.10 REV / 0.000E+00 0.000 0.00 / C4H8OOH2-4<=>OH+CH3CHO+C2H4 1.945E+18 -1.630 26789.91 REV / 0.000E+00 0.000 0.00 / C4H8OOH1-2O2<=>C4H8OOH1-2+O2 2.586E+24 -2.709 39859.94 REV / 7.540E+12 0.000 0.00 / C4H8OOH1-3O2<=>C4H8OOH1-3+O2 5.601E+22 -2.234 37960.09 REV / 7.540E+12 0.000 0.00 / C4H8OOH1-4O2<=>C4H8OOH1-4+O2 2.569E+20 -1.611 35679.97 REV / 4.520E+12 0.000 0.00 / C4H8OOH2-1O2<=>C4H8OOH2-1+O2 2.821E+20 -1.622 35700.05 REV / 4.520E+12 0.000 0.00 / C4H8OOH2-3O2<=>C4H8OOH2-3+O2 4.516E+22 -2.218 37880.02 REV / 7.540E+12 0.000 0.00 / C4H8OOH2-4O2<=>C4H8OOH2-4+O2 2.821E+20 -1.622 35700.05 REV / 4.520E+12 0.000 0.00 / C4H8OOH1-2O2<=>NC4KET12+OH 2.000E+11 0.000 26000.00 REV / 3.199E+04 1.323 48929.97 / C4H8OOH1-3O2<=>NC4KET13+OH 2.500E+10 0.000 21000.00 REV / 1.435E+03 1.486 44739.96 / C4H8OOH1-4O2<=>NC4KET14+OH 3.125E+09 0.000 18950.05 REV / 1.726E+02 1.494 42690.01 / C4H8OOH2-1O2<=>NC4KET21+OH 1.000E+11 0.000 23450.05 REV / 3.626E+02 1.835 50049.95 / C4H8OOH2-3O2<=>NC4KET23+OH 1.000E+11 0.000 23450.05 REV / 1.739E+03 1.731 49130.02 / C4H8OOH2-4O2<=>NC4KET24+OH 1.250E+10 0.000 17450.05 REV / 1.021E+02 1.843 43919.93 / NC4KET12<=>C2H5CHO+HCO+OH 1.050E+16 0.000 41599.90 REV / 0.000E+00 0.000 0.00 / NC4KET13<=>CH3CHO+CH2CHO+OH 1.050E+16 0.000 41599.90 REV / 0.000E+00 0.000 0.00 / NC4KET14<=>CH2CH2CHO+CH2O+OH 1.500E+16 0.000 42000.00 REV / 0.000E+00 0.000 0.00 / NC4KET21<=>CH2O+C2H5CO+OH 1.500E+16 0.000 42000.00 REV / 0.000E+00 0.000 0.00 / NC4KET23<=>CH3CHO+CH3CO+OH 1.050E+16 0.000 41599.90 REV / 0.000E+00 0.000 0.00 / NC4KET24<=>CH2O+CH3COCH2+OH 1.500E+16 0.000 42000.00 REV / 0.000E+00 0.000 0.00 / C2H5COCH3+OH<=>CH2CH2COCH3+H2O 7.550E+09 0.970 1586.04 REV / 1.527E+09 0.960 21020.08 / C2H5COCH3+OH<=>CH3CHCOCH3+H2O 8.450E+11 0.000 -228.01 REV / 1.586E+13 -0.230 28619.98 / C2H5COCH3+OH<=>C2H5COCH2+H2O 5.100E+11 0.000 1191.92 REV / 6.628E+13 -0.700 27669.93 / C2H5COCH3+HO2<=>CH2CH2COCH3+H2O2 2.380E+04 2.550 16489.96 REV / 2.857E+04 2.220 4458.89 / C2H5COCH3+HO2<=>CH3CHCOCH3+H2O2 2.000E+11 0.000 8697.90 REV / 2.229E+13 -0.550 6080.07 / C2H5COCH3+HO2<=>C2H5COCH2+H2O2 2.380E+04 2.550 14690.01 REV / 1.836E+07 1.520 9701.96 / C2H5COCH3+O<=>CH2CH2COCH3+OH 2.250E+13 0.000 7700.05 REV / 4.616E+11 -0.010 9881.93 / C2H5COCH3+O<=>CH3CHCOCH3+OH 3.070E+13 0.000 3400.10 REV / 5.847E+13 -0.230 15000.00 / C2H5COCH3+O<=>C2H5COCH2+OH 5.000E+12 0.000 5962.00 REV / 6.592E+13 -0.700 15190.01 / C2H5COCH3+H<=>CH2CH2COCH3+H2 9.160E+06 2.000 7700.05 REV / 4.279E+05 1.990 11979.92 / C2H5COCH3+H<=>CH3CHCOCH3+H2 4.460E+06 2.000 3200.05 REV / 1.934E+07 1.770 16890.06 / C2H5COCH3+H<=>C2H5COCH2+H2 9.300E+12 0.000 6357.07 REV / 2.792E+14 -0.700 17679.97 / C2H5COCH3+O2<=>CH2CH2COCH3+HO2 2.050E+13 0.000 51309.99 REV / 1.740E+10 0.320 -1895.08 / C2H5COCH3+O2<=>CH3CHCOCH3+HO2 1.550E+13 0.000 41969.89 REV / 1.221E+12 0.100 -1821.94 / C2H5COCH3+O2<=>C2H5COCH2+HO2 2.050E+13 0.000 49150.10 REV / 1.118E+13 -0.370 2988.05 / C2H5COCH3+CH3<=>CH2CH2COCH3+CH4 3.190E+01 3.170 7172.08 REV / 3.893E+01 3.160 11929.97 / C2H5COCH3+CH3<=>CH3CHCOCH3+CH4 1.740E+00 3.460 3679.97 REV / 1.971E+02 3.230 17450.05 / C2H5COCH3+CH3<=>C2H5COCH2+CH4 1.620E+11 0.000 9630.02 REV / 1.270E+14 -0.700 21429.97 / C2H5COCH3+CH3O<=>CH2CH2COCH3+CH3OH 2.170E+11 0.000 6460.09 REV / 4.887E+09 0.020 9006.93 / C2H5COCH3+CH3O<=>CH3CHCOCH3+CH3OH 1.450E+11 0.000 2771.03 REV / 3.031E+11 -0.200 14729.92 / C2H5COCH3+CH3O<=>C2H5COCH2+CH3OH 2.170E+11 0.000 4659.89 REV / 3.140E+12 -0.680 14250.00 / C2H5COCH3+CH3O2<=>CH2CH2COCH3+CH3O2H 3.010E+12 0.000 19380.02 REV / 7.525E+12 -0.510 4329.11 / C2H5COCH3+CH3O2<=>CH3CHCOCH3+CH3O2H 2.000E+12 0.000 15250.00 REV / 4.641E+14 -0.730 9612.09 / C2H5COCH3+CH3O2<=>C2H5COCH2+CH3O2H 3.010E+12 0.000 17580.07 REV / 4.836E+15 -1.200 9571.94 / C2H5COCH3+C2H3<=>CH2CH2COCH3+C2H4 5.000E+11 0.000 10400.10 REV / 3.436E+08 0.820 14030.11 / C2H5COCH3+C2H3<=>CH3CHCOCH3+C2H4 3.000E+11 0.000 3400.10 REV / 1.914E+10 0.600 16440.01 / C2H5COCH3+C2H3<=>C2H5COCH2+C2H4 6.150E+10 0.000 4277.96 REV / 2.716E+10 0.130 14950.05 / C2H5COCH3+C2H5<=>CH2CH2COCH3+C2H6 5.000E+10 0.000 13400.10 REV / 9.549E+12 -0.570 13989.96 / C2H5COCH3+C2H5<=>CH3CHCOCH3+C2H6 3.000E+10 0.000 8599.90 REV / 5.319E+14 -0.790 18599.90 / C2H5COCH3+C2H5<=>C2H5COCH2+C2H6 5.000E+10 0.000 11599.90 REV / 6.136E+15 -1.260 19229.92 / CH3CHOOCOCH3<=>CH3CHCOCH3+O2 1.372E+17 -1.690 28460.09 REV / 1.000E+11 0.000 0.00 / CH3CHOOCOCH3<=>CH2CHOOHCOCH3 8.900E+12 0.000 29700.05 REV / 4.703E+13 -0.520 16960.09 / CH2CHOOHCOCH3<=>MVK+HO2 2.026E+19 -2.350 14130.02 REV / 7.000E+10 0.000 7799.95 / CH2CH2CHO<=>C2H4+HCO 3.127E+13 -0.520 24590.11 REV / 1.500E+11 0.000 8299.95 / CH2CH2COCH3<=>C2H4+CH3CO 1.000E+14 0.000 18000.00 REV / 1.000E+11 0.000 0.00 / C2H5COCH2<=>CH2CO+C2H5 1.000E+14 0.000 35000.00 REV / 1.000E+11 0.000 0.00 / !CH3CHCOCH3<=>MVK+H 3.417E+16 -0.820 41770.08 !available in MVK Chemistry (2-MF mechanism) ! REV / 5.000E+12 0.000 1200.05 / CH3CHCOCH3<=>CH3CHCO+CH3 1.406E+15 -0.440 38340.11 REV / 1.230E+11 0.000 7799.95 / N-C3H7CHO+O2<=>N-C3H7CO+HO2 1.200E+05 2.500 37559.99 REV / 1.000E+07 0.500 4000.00 / N-C3H7CHO+OH<=>N-C3H7CO+H2O 2.000E+06 1.800 -1299.95 REV / 1.553E+04 2.320 28049.95 / N-C3H7CHO+H<=>N-C3H7CO+H2 4.140E+09 1.120 2320.03 REV / 3.030E+06 1.746 16780.11 / N-C3H7CHO+O<=>N-C3H7CO+OH 5.940E+12 0.000 1868.07 REV / 2.258E+09 0.607 14919.93 / N-C3H7CHO+HO2<=>N-C3H7CO+H2O2 4.090E+04 2.500 10200.05 REV / 1.733E+04 2.431 8662.05 / N-C3H7CHO+CH3<=>N-C3H7CO+CH4 2.890E-03 4.620 3210.09 REV / 1.930E-03 4.800 19210.09 / N-C3H7CHO+CH3O<=>N-C3H7CO+CH3OH 1.000E+12 0.000 3299.95 REV / 1.572E+10 0.413 17989.96 / N-C3H7CHO+CH3O2<=>N-C3H7CO+CH3O2H 4.090E+04 2.500 10200.05 REV / 3.371E+05 1.986 7066.92 / N-C3H7CHO+OH<=>C3H6CHO-1+H2O 5.280E+09 0.970 1586.04 REV / 1.230E+07 1.494 18820.03 / N-C3H7CHO+OH<=>C3H6CHO-2+H2O 4.680E+07 1.610 -34.89 REV / 9.102E+03 2.444 19739.96 / N-C3H7CHO+OH<=>C3H6CHO-3+H2O 5.520E+02 3.120 -1175.91 REV / 1.428E+02 3.400 25510.04 / N-C3H7CHO+HO2<=>C3H6CHO-1+H2O2 2.379E+04 2.550 16489.96 REV / 3.025E+03 2.485 2833.89 / N-C3H7CHO+HO2<=>C3H6CHO-2+H2O2 9.640E+03 2.600 13909.89 REV / 1.023E+02 2.845 2791.11 / N-C3H7CHO+HO2<=>C3H6CHO-3+H2O2 3.440E+12 0.050 17880.02 REV / 4.855E+13 -0.259 13659.89 / N-C3H7CHO+CH3O2<=>C3H6CHO-1+CH3O2H 2.379E+04 2.550 16489.96 REV / 5.885E+04 2.040 1239.01 / N-C3H7CHO+CH3O2<=>C3H6CHO-2+CH3O2H 9.640E+03 2.600 13909.89 REV / 1.990E+03 2.400 1195.98 / N-C3H7CHO+CH3O2<=>C3H6CHO-3+CH3O2H 3.440E+12 0.050 17880.02 REV / 9.445E+14 -0.704 12070.03 / N-C3H7CO<=>N-C3H7+CO 1.000E+11 0.000 9599.90 REV / 2.193E+03 1.763 -1099.90 / C3H6CHO-1<=>C2H4+CH2CHO 7.400E+11 0.000 21969.89 REV / 2.110E+11 0.000 7349.90 / C3H6CHO-3<=>C2H5CHCO+H 8.431E+15 -0.600 40400.10 REV / 5.000E+12 0.000 1200.05 / C3H6CHO-3<=>C2H3CHO+CH3 3.174E+14 -0.390 29900.10 REV / 1.230E+11 0.000 7799.95 / C3H6CHO-2<=>S-C3H5CHO+H 4.947E+12 -0.150 31299.95 REV / 5.000E+12 0.000 2900.10 / C3H6CHO-2<=>C3H6+HCO 8.249E+12 -0.180 21900.10 REV / 1.000E+11 0.000 6000.00 / C2H5CHCO+OH<=>N-C3H7+CO2 3.730E+12 0.000 -1010.04 REV / 0.000E+00 0.000 0.00 / C2H5CHCO+H<=>N-C3H7+CO 4.400E+12 0.000 1458.89 REV / 0.000E+00 0.000 0.00 / C2H5CHCO+O<=>C3H6+CO2 3.200E+12 0.000 -436.90 REV / 0.000E+00 0.000 0.00 / S-C3H5CHO+OH<=>S-C3H5CO+H2O 2.690E+10 0.760 -340.11 REV / 4.831E+10 0.770 37090.11 / S-C3H5CO<=>S-C3H5+CO 8.600E+15 0.000 23000.00 REV / 1.000E+11 0.000 6000.00 / S-C3H5CHO+HO2<=>S-C3H5CO+H2O2 1.000E+12 0.000 11919.93 REV / 1.066E+13 -0.320 17890.06 / S-C3H5CHO+CH3<=>S-C3H5CO+CH4 3.980E+12 0.000 8700.05 REV / 4.313E+13 0.010 31460.09 / S-C3H5CHO+O<=>S-C3H5CO+OH 7.180E+12 0.000 1389.10 REV / 1.308E+12 0.010 21570.03 / S-C3H5CHO+O2<=>S-C3H5CO+HO2 4.000E+13 0.000 37599.90 REV / 3.014E+11 0.340 2393.88 / S-C3H5CHO+H<=>S-C3H5CO+H2 2.600E+12 0.000 2599.90 REV / 1.079E+12 0.010 24880.02 / MVK+OH=>CH3CHO+CH3CO 1.000E+11 0.000 0.00 MVK+OH=>CH2CO+C2H3+H2O 5.100E+11 0.000 1191.92 MVK+HO2=>CH2CHO+CH3CO+OH 6.030E+09 0.000 7949.09 MVK+HO2=>CH2CO+C2H3+H2O2 8.500E+12 0.000 20460.09 MVK+CH3O2=>CH2CHO+CH3CO+CH3O 3.970E+11 0.000 17049.95 MVK+CH3O2=>CH2CO+C2H3+CH3O2H 3.010E+12 0.000 17580.07 I-C4H10(+M)<=>CH3+I-C3H7(+M) 4.830E+16 0.000 79900.10 LOW / 2.410E+19 0.000 52580.07 / TROE/ 0.25 750 1E-10 1E+10 / I-C4H10<=>T-C4H9+H 2.510E+98 -23.810 145299.95 REV / 1.131E+93 -22.873 48390.06 / I-C4H10<=>I-C4H9+H 9.850E+95 -23.110 147599.90 REV / 2.248E+92 -22.752 46359.94 / I-C4H10+H<=>T-C4H9+H2 6.020E+05 2.400 2582.93 REV / 1.084E+00 3.613 9212.95 / I-C4H10+H<=>I-C4H9+H2 1.810E+06 2.540 6755.98 REV / 1.651E+02 3.174 9096.08 / I-C4H10+CH3<=>T-C4H9+CH4 9.040E-01 3.460 4597.99 REV / 1.485E-03 4.227 12770.08 / I-C4H10+CH3<=>I-C4H9+CH4 1.360E+00 3.650 7153.92 REV / 1.132E-01 3.838 11030.11 / I-C4H10+OH<=>T-C4H9+H2O 2.925E+04 2.531 -1658.94 REV / 5.584E-01 3.638 19859.94 / I-C4H10+OH<=>I-C4H9+H2O 6.654E+04 2.665 -168.98 REV / 6.437E+01 3.193 17059.99 / I-C4H10+C2H5<=>I-C4H9+C2H6 1.510E+12 0.000 10400.10 REV / 3.200E+11 0.000 12299.95 / I-C4H10+C2H5<=>T-C4H9+C2H6 1.000E+11 0.000 7900.10 REV / 3.000E+11 0.000 21000.00 / I-C4H10+HO2<=>I-C4H9+H2O2 6.120E+01 3.590 17159.89 REV / 3.231E+00 3.529 3500.00 / I-C4H10+HO2<=>T-C4H9+H2O2 4.332E+02 3.010 12090.11 REV / 4.513E-01 3.528 2722.99 / I-C4H10+O<=>T-C4H9+OH 1.968E+05 2.402 1150.10 REV / 1.839E-01 3.596 6368.07 / I-C4H10+O<=>I-C4H9+OH 4.046E+07 2.034 5135.99 REV / 1.916E+03 2.649 6064.05 / I-C4H10+CH3O<=>I-C4H9+CH3OH 4.800E+11 0.000 7000.00 REV / 9.402E+08 0.421 9566.92 / I-C4H10+CH3O<=>T-C4H9+CH3OH 1.900E+10 0.000 2799.95 REV / 7.344E+05 1.000 9657.03 / I-C4H10+O2<=>I-C4H9+HO2 9.000E+13 0.000 52289.91 REV / 4.306E+10 0.286 -59.03 / I-C4H10+O2<=>T-C4H9+HO2 1.000E+13 0.000 48200.05 REV / 9.442E+07 0.865 141.01 / I-C4H10+CH3O2<=>I-C4H9+CH3O2H 2.079E+00 3.970 18280.11 REV / 2.135E+00 3.464 3026.05 / I-C4H10+C2H5O2<=>I-C4H9+C2H5O2H 2.550E+13 0.000 20460.09 REV / 2.623E+13 -0.506 5207.93 / I-C4H10+CH3CO3<=>I-C4H9+CH3CO3H 2.550E+13 0.000 20460.09 REV / 2.147E+12 -0.009 9570.03 / I-C4H10+N-C3H7O2<=>I-C4H9+N-C3H7O2H 2.550E+13 0.000 20460.09 REV / 2.678E+13 -0.509 5000.00 / I-C4H10+I-C3H7O2<=>I-C4H9+I-C3H7O2H 2.550E+13 0.000 20460.09 REV / 2.688E+13 -0.510 5000.00 / I-C4H10+I-C4H9O2<=>I-C4H9+I-C4H9O2H 2.550E+13 0.000 20460.09 REV / 2.679E+13 -0.509 5010.04 / I-C4H10+T-C4H9O2<=>I-C4H9+T-C4H9O2H 2.550E+13 0.000 20460.09 REV / 2.684E+13 -0.510 5010.04 / I-C4H10+O2CHO<=>I-C4H9+HO2CHO 2.520E+13 0.000 20440.01 REV / 1.006E+00 3.060 2375.00 / I-C4H10+O2CHO<=>T-C4H9+HO2CHO 2.800E+12 0.000 16010.04 REV / 1.893E+01 2.720 4678.06 / I-C4H10+S-C4H9O2<=>I-C4H9+S-C4H9O2H 2.250E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / I-C4H10+S-C4H9O2<=>T-C4H9+S-C4H9O2H 2.800E+12 0.000 16000.00 REV / 5.000E+11 0.000 6500.00 / I-C4H10+P-C4H9O2<=>I-C4H9+P-C4H9O2H 2.250E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / I-C4H10+P-C4H9O2<=>T-C4H9+P-C4H9O2H 2.800E+12 0.000 16000.00 REV / 5.000E+11 0.000 6500.00 / I-C4H10+CH3O2<=>T-C4H9+CH3O2H 1.366E+02 3.120 13190.01 REV / 2.769E+00 3.193 2228.01 / I-C4H10+C2H5O2<=>T-C4H9+C2H5O2H 2.800E+12 0.000 16000.00 REV / 1.000E+11 0.000 10000.00 / I-C4H10+CH3CO3<=>T-C4H9+CH3CO3H 2.800E+12 0.000 16000.00 REV / 1.000E+11 0.000 10000.00 / I-C4H10+N-C3H7O2<=>T-C4H9+N-C3H7O2H 2.800E+12 0.000 16000.00 REV / 1.000E+11 0.000 10000.00 / I-C4H10+I-C3H7O2<=>T-C4H9+I-C3H7O2H 2.800E+12 0.000 16000.00 REV / 1.000E+11 0.000 10000.00 / I-C4H10+I-C4H9O2<=>T-C4H9+I-C4H9O2H 2.800E+12 0.000 16000.00 REV / 1.000E+11 0.000 10000.00 / I-C4H10+T-C4H9O2<=>T-C4H9+T-C4H9O2H 2.800E+12 0.000 16000.00 REV / 1.000E+11 0.000 10000.00 / I-C4H10+I-C4H9<=>T-C4H9+I-C4H10 2.500E+10 0.000 7900.10 REV / 2.250E+11 0.000 12299.95 / I-C4H9+HO2<=>I-C4H9O+OH 7.000E+12 0.000 -1000.00 REV / 3.712E+15 -0.658 26539.91 / T-C4H9+HO2<=>T-C4H9O+OH 7.000E+12 0.000 -1000.00 REV / 4.083E+18 -1.329 28650.10 / CH3O2+I-C4H9<=>CH3O+I-C4H9O 7.000E+12 0.000 -1000.00 REV / 2.322E+14 -0.359 30780.11 / CH3O2+T-C4H9<=>CH3O+T-C4H9O 7.000E+12 0.000 -1000.00 REV / 2.554E+17 -1.030 32890.06 / I-C4H9<=>I-C4H8+H 3.371E+13 0.124 33659.89 REV / 6.250E+11 0.510 2619.98 / I-C4H9<=>C3H6+CH3 9.504E+11 0.773 30700.05 REV / 1.890E+03 2.670 6849.90 / T-C4H9<=>H+I-C4H8 1.128E+12 0.703 36559.99 REV / 1.060E+12 0.510 1229.92 / T-C4H9+O2<=>I-C4H8+HO2 8.370E-01 3.590 11960.09 REV / 1.648E+00 3.325 25500.00 / I-C4H9+O2<=>I-C4H8+HO2 1.070E+00 3.710 9321.94 REV / 4.158E-02 4.024 27150.10 / N-C3H7O2+I-C4H9<=>N-C3H7O+I-C4H9O 7.000E+12 0.000 -1000.00 REV / 4.543E+14 -0.526 29219.89 / N-C3H7O2+T-C4H9<=>N-C3H7O+T-C4H9O 7.000E+12 0.000 -1000.00 REV / 4.997E+17 -1.197 31330.07 / N-C3H7O2+I-C4H7<=>N-C3H7O+I-C4H7O 7.000E+12 0.000 -1000.00 REV / 4.183E+11 0.182 13500.00 / S-C4H9O2+I-C4H9<=>S-C4H9O+I-C4H9O 7.000E+12 0.000 -1000.00 REV / 1.007E+15 -0.468 28409.89 / S-C4H9O2+T-C4H9<=>S-C4H9O+T-C4H9O 7.000E+12 0.000 -1000.00 REV / 1.108E+18 -1.139 30520.08 / P-C4H9O2+I-C4H9<=>P-C4H9O+I-C4H9O 7.000E+12 0.000 -1000.00 REV / 5.310E+14 -0.551 28929.97 / P-C4H9O2+T-C4H9<=>P-C4H9O+T-C4H9O 7.000E+12 0.000 -1000.00 REV / 5.841E+17 -1.222 31039.91 / P-C4H9O2+I-C4H7<=>P-C4H9O+I-C4H7O 7.000E+12 0.000 -1000.00 REV / 4.890E+11 0.157 13210.09 / S-C4H9O2+I-C4H7<=>S-C4H9O+I-C4H7O 7.000E+12 0.000 -1000.00 REV / 9.277E+11 0.240 12690.01 / I-C4H9O2<=>I-C4H9+O2 6.640E+19 -1.575 36080.07 REV / 2.260E+12 0.000 0.00 / T-C4H9O2<=>T-C4H9+O2 3.331E+24 -2.472 37869.98 REV / 1.410E+13 0.000 0.00 / I-C4H9O2+C4H10<=>I-C4H9O2H+S-C4H9 1.120E+13 0.000 17700.05 REV / 5.000E+11 0.000 6500.00 / T-C4H9O2+C4H10<=>T-C4H9O2H+S-C4H9 1.120E+13 0.000 17700.05 REV / 5.000E+11 0.000 6500.00 / I-C4H9O2+C4H10<=>I-C4H9O2H+P-C4H9 1.700E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / T-C4H9O2+C4H10<=>T-C4H9O2H+P-C4H9 1.700E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / I-C3H7O2+I-C4H9<=>I-C3H7O+I-C4H9O 7.000E+12 0.000 -1000.00 REV / 9.811E+12 0.160 29020.08 / I-C3H7O2+T-C4H9<=>I-C3H7O+T-C4H9O 7.000E+12 0.000 -1000.00 REV / 1.079E+16 -0.511 31130.02 / I-C3H7O2+I-C4H7<=>I-C3H7O+I-C4H7O 7.000E+12 0.000 -1000.00 REV / 9.035E+09 0.868 13299.95 / I-C4H9O2+C3H6<=>I-C4H9O2H+A-C3H5 3.240E+11 0.000 14900.10 REV / 2.000E+10 0.000 15000.00 / T-C4H9O2+C3H6<=>T-C4H9O2H+A-C3H5 3.240E+11 0.000 14900.10 REV / 2.000E+10 0.000 15000.00 / I-C4H9O2+I-C4H8<=>I-C4H9O2H+I-C4H7 1.400E+12 0.000 14900.10 REV / 3.160E+11 0.000 13000.00 / T-C4H9O2+I-C4H8<=>T-C4H9O2H+I-C4H7 1.400E+12 0.000 14900.10 REV / 3.160E+11 0.000 13000.00 / P-C4H9O2+I-C4H8<=>P-C4H9O2H+I-C4H7 1.400E+12 0.000 14900.10 REV / 3.160E+11 0.000 13000.00 / S-C4H9O2+I-C4H8<=>S-C4H9O2H+I-C4H7 1.400E+12 0.000 14900.10 REV / 3.160E+11 0.000 13000.00 / I-C3H7O2+I-C4H8<=>I-C3H7O2H+I-C4H7 1.400E+12 0.000 14900.10 REV / 3.160E+11 0.000 13000.00 / N-C3H7O2+I-C4H8<=>N-C3H7O2H+I-C4H7 1.400E+12 0.000 14900.10 REV / 3.160E+11 0.000 13000.00 / I-C4H9O2+C4H8-1<=>I-C4H9O2H+C4H71-3 1.400E+12 0.000 14900.10 REV / 3.160E+11 0.000 13000.00 / T-C4H9O2+C4H8-1<=>T-C4H9O2H+C4H71-3 1.400E+12 0.000 14900.10 REV / 3.160E+11 0.000 13000.00 / I-C4H9O2+C4H8-2<=>I-C4H9O2H+C4H71-3 1.400E+12 0.000 14900.10 REV / 3.160E+11 0.000 13000.00 / T-C4H9O2+C4H8-2<=>T-C4H9O2H+C4H71-3 1.400E+12 0.000 14900.10 REV / 3.160E+11 0.000 13000.00 / C-C4H8O+OH<=>CH2O+A-C3H5+H2O 5.000E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C-C4H8O+H<=>CH2O+A-C3H5+H2 3.510E+07 2.000 5000.00 REV / 0.000E+00 0.000 0.00 / C-C4H8O+O<=>CH2O+A-C3H5+OH 1.124E+14 0.000 5200.05 REV / 0.000E+00 0.000 0.00 / C-C4H8O+HO2<=>CH2O+A-C3H5+H2O2 1.000E+13 0.000 15000.00 REV / 0.000E+00 0.000 0.00 / C-C4H8O+CH3O2<=>CH2O+A-C3H5+CH3O2H 1.000E+13 0.000 19000.00 REV / 0.000E+00 0.000 0.00 / C-C4H8O+CH3<=>CH2O+A-C3H5+CH4 2.000E+11 0.000 10000.00 REV / 0.000E+00 0.000 0.00 / C2H4+T-C4H9O2<=>C2H3+T-C4H9O2H 7.000E+11 0.000 17109.94 REV / 1.000E+11 0.000 10000.00 / T-C4H9O2+CH4<=>T-C4H9O2H+CH3 1.130E+13 0.000 20460.09 REV / 7.500E+08 0.000 1280.11 / H2+T-C4H9O2<=>H+T-C4H9O2H 3.010E+13 0.000 26030.11 REV / 4.800E+13 0.000 7950.05 / T-C4H9O2+C2H6<=>T-C4H9O2H+C2H5 1.700E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / T-C4H9O2+C3H8<=>T-C4H9O2H+I-C3H7 2.000E+12 0.000 17000.00 REV / 5.000E+11 0.000 6500.00 / T-C4H9O2+C3H8<=>T-C4H9O2H+N-C3H7 1.700E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / T-C4H9O2+CH3OH<=>T-C4H9O2H+CH2OH 6.300E+12 0.000 19359.94 REV / 1.000E+09 0.000 10000.00 / T-C4H9O2+C2H5OH<=>T-C4H9O2H+P-C2H4OH 6.300E+12 0.000 19359.94 REV / 3.061E+12 0.000 22099.90 / T-C4H9O2+C2H5OH<=>T-C4H9O2H+S-C2H4OH 4.200E+12 0.000 15000.00 REV / 2.040E+12 0.000 17739.96 / I-C4H9O2+CH3CHO<=>I-C4H9O2H+CH3CO 2.800E+12 0.000 13599.90 REV / 1.000E+12 0.000 10000.00 / T-C4H9O2+CH3CHO<=>T-C4H9O2H+CH3CO 2.800E+12 0.000 13599.90 REV / 1.000E+12 0.000 10000.00 / I-C4H9O2+C2H3CHO<=>I-C4H9O2H+C2H3CO 2.800E+12 0.000 13599.90 REV / 1.000E+12 0.000 10000.00 / T-C4H9O2+C2H3CHO<=>T-C4H9O2H+C2H3CO 2.800E+12 0.000 13599.90 REV / 1.000E+12 0.000 10000.00 / I-C4H9O2+C2H5CHO<=>I-C4H9O2H+C2H5CO 2.800E+12 0.000 13599.90 REV / 1.000E+12 0.000 10000.00 / T-C4H9O2+C2H5CHO<=>T-C4H9O2H+C2H5CO 2.800E+12 0.000 13599.90 REV / 1.000E+12 0.000 10000.00 / I-C4H9O2+HO2<=>I-C4H9O2H+O2 1.750E+10 0.000 -3275.10 REV / 3.843E+13 -0.795 33619.98 / T-C4H9O2+HO2<=>T-C4H9O2H+O2 1.750E+10 0.000 -3275.10 REV / 3.850E+13 -0.795 33619.98 / I-C4H9O2+H2O2<=>I-C4H9O2H+HO2 2.400E+12 0.000 10000.00 REV / 2.400E+12 0.000 10000.00 / T-C4H9O2+H2O2<=>T-C4H9O2H+HO2 2.400E+12 0.000 10000.00 REV / 2.400E+12 0.000 10000.00 / I-C4H9O2+CH2O<=>I-C4H9O2H+HCO 1.300E+11 0.000 9000.00 REV / 2.500E+10 0.000 10099.90 / T-C4H9O2+CH2O<=>T-C4H9O2H+HCO 1.300E+11 0.000 9000.00 REV / 2.500E+10 0.000 10099.90 / I-C4H9O2+CH3O2<=>I-C4H9O+CH3O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / T-C4H9O2+CH3O2<=>T-C4H9O+CH3O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / I-C4H9O2+C2H5O2<=>I-C4H9O+C2H5O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / T-C4H9O2+C2H5O2<=>T-C4H9O+C2H5O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / I-C4H9O2+CH3CO3<=>I-C4H9O+CH3CO2+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / T-C4H9O2+CH3CO3<=>T-C4H9O+CH3CO2+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / 2I-C4H9O2<=>O2+2I-C4H9O 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / I-C4H9O2+T-C4H9O2<=>I-C4H9O+T-C4H9O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / 2T-C4H9O2<=>O2+2T-C4H9O 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / I-C4H9O2+P-C4H9O2<=>I-C4H9O+P-C4H9O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / T-C4H9O2+P-C4H9O2<=>T-C4H9O+P-C4H9O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / I-C4H9O2+S-C4H9O2<=>I-C4H9O+S-C4H9O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / T-C4H9O2+S-C4H9O2<=>T-C4H9O+S-C4H9O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / I-C4H9O2+N-C3H7O2<=>I-C4H9O+N-C3H7O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / T-C4H9O2+N-C3H7O2<=>T-C4H9O+N-C3H7O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / I-C4H9O2+I-C3H7O2<=>I-C4H9O+I-C3H7O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / T-C4H9O2+I-C3H7O2<=>T-C4H9O+I-C3H7O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / I-C4H9O2+HO2<=>I-C4H9O+OH+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / T-C4H9O2+HO2<=>T-C4H9O+OH+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / I-C4H9O2+CH3<=>I-C4H9O+CH3O 7.000E+12 0.000 -1000.00 REV / 5.720E+12 0.003 28020.08 / I-C4H9O2+C2H5<=>I-C4H9O+C2H5O 7.000E+12 0.000 -1000.00 REV / 8.133E+14 -0.599 30429.97 / I-C4H9O2+I-C3H7<=>I-C4H9O+I-C3H7O 7.000E+12 0.000 -1000.00 REV / 1.387E+15 -0.432 31099.90 / I-C4H9O2+N-C3H7<=>I-C4H9O+N-C3H7O 7.000E+12 0.000 -1000.00 REV / 8.212E+14 -0.568 29099.90 / I-C4H9O2+P-C4H9<=>I-C4H9O+P-C4H9O 7.000E+12 0.000 -1000.00 REV / 1.139E+15 -0.618 28780.11 / I-C4H9O2+S-C4H9<=>I-C4H9O+S-C4H9O 7.000E+12 0.000 -1000.00 REV / 1.969E+17 -1.110 30489.96 / I-C4H9O2+I-C4H9<=>2I-C4H9O 7.000E+12 0.000 -1000.00 REV / 4.900E+14 -0.533 30320.03 / I-C4H9O2+T-C4H9<=>I-C4H9O+T-C4H9O 7.000E+12 0.000 -1000.00 REV / 5.390E+17 -1.204 32429.97 / I-C4H9O2+A-C3H5<=>I-C4H9O+C3H5O 7.000E+12 0.000 -1000.00 REV / 2.119E+11 0.184 15440.01 / I-C4H9O2+C4H71-3<=>I-C4H9O+C4H7O 7.000E+12 0.000 -1000.00 REV / 1.095E+14 -0.745 17489.96 / I-C4H9O2+I-C4H7<=>I-C4H9O+I-C4H7O 7.000E+12 0.000 -1000.00 REV / 4.512E+11 0.175 14599.90 / T-C4H9O2+CH3<=>T-C4H9O+CH3O 7.000E+12 0.000 -1000.00 REV / 7.824E+11 0.229 28340.11 / T-C4H9O2+C2H5<=>T-C4H9O+C2H5O 7.000E+12 0.000 -1000.00 REV / 1.112E+14 -0.372 30750.00 / T-C4H9O2+I-C3H7<=>T-C4H9O+I-C3H7O 7.000E+12 0.000 -1000.00 REV / 1.898E+14 -0.206 31419.93 / T-C4H9O2+N-C3H7<=>T-C4H9O+N-C3H7O 7.000E+12 0.000 -1000.00 REV / 1.123E+14 -0.341 29419.93 / T-C4H9O2+P-C4H9<=>T-C4H9O+P-C4H9O 7.000E+12 0.000 -1000.00 REV / 1.558E+14 -0.392 29099.90 / T-C4H9O2+S-C4H9<=>T-C4H9O+S-C4H9O 7.000E+12 0.000 -1000.00 REV / 2.693E+16 -0.883 30809.99 / T-C4H9O2+I-C4H9<=>T-C4H9O+I-C4H9O 7.000E+12 0.000 -1000.00 REV / 6.703E+13 -0.307 30640.06 / T-C4H9O2+T-C4H9<=>2T-C4H9O 7.000E+12 0.000 -1000.00 REV / 7.373E+16 -0.978 32750.00 / T-C4H9O2+A-C3H5<=>T-C4H9O+C3H5O 7.000E+12 0.000 -1000.00 REV / 2.898E+10 0.411 15760.04 / T-C4H9O2+C4H71-3<=>T-C4H9O+C4H7O 7.000E+12 0.000 -1000.00 REV / 1.497E+13 -0.519 17809.99 / T-C4H9O2+I-C4H7<=>T-C4H9O+I-C4H7O 7.000E+12 0.000 -1000.00 REV / 6.172E+10 0.401 14919.93 / I-C4H9O2+C2H4<=>I-C4H9O2H+C2H3 2.000E+11 0.000 6000.00 REV / 2.000E+10 0.000 8000.00 / I-C4H9O2+CH4<=>I-C4H9O2H+CH3 1.130E+13 0.000 20460.09 REV / 7.500E+08 0.000 1280.11 / H2+I-C4H9O2<=>H+I-C4H9O2H 3.010E+13 0.000 26030.11 REV / 4.800E+13 0.000 7950.05 / I-C4H9O2+C2H6<=>I-C4H9O2H+C2H5 1.700E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / I-C4H9O2+C3H8<=>I-C4H9O2H+I-C3H7 2.000E+12 0.000 17000.00 REV / 5.000E+11 0.000 6500.00 / I-C4H9O2+C3H8<=>I-C4H9O2H+N-C3H7 1.700E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / I-C4H9O2+CH3OH<=>I-C4H9O2H+CH2OH 6.300E+12 0.000 19359.94 REV / 1.000E+09 0.000 10000.00 / I-C4H9O2+C2H5OH<=>I-C4H9O2H+P-C2H4OH 6.300E+12 0.000 19359.94 REV / 3.061E+12 0.000 22099.90 / I-C4H9O2+C2H5OH<=>I-C4H9O2H+S-C2H4OH 4.200E+12 0.000 15000.00 REV / 2.040E+12 0.000 17739.96 / I-C4H9O2H<=>I-C4H9O+OH 1.500E+16 0.000 42500.00 REV / 1.233E+08 1.712 -2941.92 / T-C4H9O2H<=>T-C4H9O+OH 5.950E+15 0.000 42539.91 REV / 6.677E+06 1.939 -2581.98 / I-C4H9O+HO2<=>I-C3H7CHO+H2O2 1.000E+12 0.000 0.00 REV / 1.380E+13 -0.250 72130.02 / I-C4H9O+OH<=>I-C3H7CHO+H2O 1.810E+13 0.000 0.00 REV / 4.209E+13 0.080 103599.90 / I-C4H9O+CH3<=>I-C3H7CHO+CH4 2.400E+13 0.000 0.00 REV / 3.368E+14 0.080 88919.93 / I-C4H9O+O<=>I-C3H7CHO+OH 6.000E+12 0.000 0.00 REV / 1.415E+12 0.080 86349.90 / I-C4H9O+H<=>I-C3H7CHO+H2 1.990E+13 0.000 0.00 REV / 1.069E+13 0.080 88440.01 / I-C4H9O<=>I-C3H7CHO+H 4.000E+14 0.000 21500.00 REV / 1.139E+10 1.080 2500.00 / I-C4H9O<=>CH2O+I-C3H7 2.000E+14 0.000 17500.00 REV / 1.877E+02 2.796 4591.06 / T-C4H9O<=>CH3COCH3+CH3 9.558E+22 -2.548 18650.10 REV / 1.500E+11 0.000 11900.10 / I-C4H9O+O2<=>I-C3H7CHO+HO2 1.930E+11 0.000 1659.89 REV / 7.026E+08 0.564 33200.05 / T-C4H9O+O2<=>I-C4H8O+HO2 8.100E+11 0.000 4700.05 REV / 1.000E+11 0.000 32000.00 / I-C4H8O<=>I-C3H7CHO 4.180E+13 0.000 52719.89 REV / 1.392E+10 0.550 72049.95 / I-C4H8O+OH<=>I-C3H6CHO+H2O 1.250E+12 0.000 0.00 REV / 9.609E+05 1.069 36559.99 / I-C4H8O+H<=>I-C3H6CHO+H2 1.250E+12 0.000 0.00 REV / 9.063E+04 1.175 21669.93 / I-C4H8O+HO2<=>I-C3H6CHO+H2O2 2.500E+12 0.000 15000.00 REV / 1.049E+08 0.480 20659.89 / I-C4H8O+CH3O2<=>I-C3H6CHO+CH3O2H 2.500E+12 0.000 19000.00 REV / 2.040E+09 0.036 23070.03 / I-C4H8O+CH3<=>I-C3H6CHO+CH4 5.000E+10 0.000 10000.00 REV / 3.307E+06 0.729 33210.09 / I-C4H8O+O<=>I-C3H6CHO+OH 1.250E+12 0.000 0.00 REV / 4.704E+04 1.156 20250.00 / I-C3H7CHO<=>T-C3H6CHO+H 2.304E+18 -0.910 92000.00 REV / 2.000E+14 0.000 0.00 / I-C3H7CHO<=>I-C3H7+HCO 1.129E+17 -0.030 79760.04 REV / 1.810E+13 0.000 0.00 / I-C3H7CHO+HO2<=>I-C3H7CO+H2O2 3.000E+12 0.000 11919.93 REV / 7.987E+11 -0.062 10359.94 / I-C3H7CHO+HO2<=>T-C3H6CHO+H2O2 8.000E+10 0.000 11919.93 REV / 3.366E+12 -0.420 11049.95 / I-C3H7CHO+CH3<=>I-C3H7CO+CH4 3.980E+12 0.000 8700.05 REV / 2.325E+13 -0.060 25630.02 / I-C3H7CHO+O<=>I-C3H7CO+OH 7.180E+12 0.000 1389.10 REV / 7.052E+11 -0.060 15739.96 / I-C3H7CHO+O2<=>I-C3H7CO+HO2 4.000E+13 0.000 37599.90 REV / 1.625E+11 0.270 -3431.88 / I-C3H7CHO+OH<=>I-C3H7CO+H2O 2.690E+10 0.760 -340.11 REV / 1.164E+10 0.750 31200.05 / I-C3H7CHO+OH<=>T-C3H6CHO+H2O 1.684E+12 0.000 -781.07 REV / 1.194E+13 -0.090 29809.99 / I-C3H7CHO+H<=>I-C3H7CO+H2 2.600E+12 0.000 2599.90 REV / 1.196E+09 0.633 17039.91 / I-C3H7CHO+OH<=>I-C3H6CHO+H2O 3.120E+06 2.000 -298.04 REV / 6.388E+05 1.990 19130.02 / I-C3H7CHO+HO2<=>I-C3H6CHO+H2O2 2.740E+04 2.550 15500.00 REV / 3.330E+04 2.210 3467.97 / I-C3H7CHO+CH3O2<=>I-C3H6CHO+CH3O2H 4.760E+04 2.550 16489.96 REV / 2.377E+05 2.040 3742.11 / I-C3H7CO<=>I-C3H7+CO 2.869E+20 -2.194 14969.89 REV / 1.500E+11 0.000 4809.99 / I-C3H6CHO<=>C3H6+HCO 1.031E+15 -0.620 23169.93 REV / 1.000E+11 0.000 7799.95 / I-C3H6CHO<=>C2H3CHO+CH3 2.425E+13 -0.270 22469.89 REV / 1.000E+11 0.000 7799.95 / I-C4H8OH<=>I-C4H8+OH 9.232E+14 -0.562 28049.95 REV / 9.930E+11 0.000 -960.09 / I-O2C4H8OH<=>I-C4H8OH+O2 1.917E+21 -2.347 35789.91 REV / 1.200E+11 0.000 -1099.90 / I-O2C4H8OH<=>CH3COCH3+CH2O+OH 1.250E+10 0.000 18900.10 REV / 0.000E+00 0.000 0.00 / I-C4H9O2<=>IC4H8O2H-I 7.500E+10 0.000 24000.00 REV / 1.815E+11 -0.507 8945.98 / T-C4H9O2<=>TC4H8O2H-I 9.000E+11 0.000 34500.00 REV / 2.027E+09 0.123 16940.01 / I-C4H9O2<=>IC4H8O2H-T 1.000E+11 0.000 29200.05 REV / 5.085E+06 0.780 15880.02 / I-C4H9O2<=>I-C4H8+HO2 2.265E+35 -7.220 39489.96 REV / 2.996E+26 -5.331 21239.96 / T-C4H9O2<=>I-C4H8+HO2 7.612E+42 -9.410 41489.96 REV / 6.344E+31 -7.203 17159.89 / IC4H8OOH-IO2<=>IC4H8O2H-I+O2 1.440E+20 -1.627 35690.01 REV / 2.260E+12 0.000 0.00 / TC4H8OOH-IO2<=>TC4H8O2H-I+O2 5.167E+22 -2.257 37799.95 REV / 2.260E+12 0.000 0.00 / IC4H8OOH-TO2<=>IC4H8O2H-T+O2 2.266E+27 -3.233 39640.06 REV / 1.410E+13 0.000 0.00 / IC4H8OOH-IO2<=>IC4KETII+OH 5.000E+10 0.000 21000.00 REV / 1.986E+03 1.455 44419.93 / IC4H8OOH-TO2<=>IC4KETIT+OH 4.000E+11 0.000 31500.00 REV / 1.910E+05 1.240 53830.07 / TC4H8OOH-IO2<=>TIC4H7Q2-I 7.500E+10 0.000 24000.00 REV / 6.360E+08 0.091 11719.89 / TIC4H7Q2-I<=>I-C4H7OOH+HO2 1.940E+20 -2.190 22590.11 REV / 1.000E+11 0.000 10599.90 / IC4H8OOH-IO2<=>IIC4H7Q2-I 3.750E+10 0.000 24000.00 REV / 8.986E+08 -0.088 11900.10 / IC4H8OOH-IO2<=>IIC4H7Q2-T 1.000E+11 0.000 29200.05 REV / 9.448E+07 0.406 21200.05 / IC4H8OOH-TO2<=>TIC4H7Q2-I 6.000E+11 0.000 34500.00 REV / 5.088E+09 0.091 21820.03 / IIC4H7Q2-I<=>A-C3H5OOH+CH2O2H 7.631E+19 -1.740 38309.99 REV / 8.500E+10 0.000 10599.90 / IIC4H7Q2-T<=>I-C4H7OOH+HO2 4.076E+17 -1.560 18390.06 REV / 1.000E+11 0.000 7799.95 / CH2O2H<=>CH2O+OH 9.000E+14 0.000 1500.00 REV / 1.869E+11 1.100 36840.11 / IC4KETII<=>CH2O+C2H5CO+OH 1.500E+16 0.000 42000.00 REV / 0.000E+00 0.000 0.00 / IC4KETIT<=>CH3COCH3+HCO+OH 9.500E+15 0.000 42539.91 REV / 0.000E+00 0.000 0.00 / TC4H8O2H-I<=>I-C4H8+HO2 1.073E+20 -2.085 19390.06 REV / 3.970E+11 0.000 12619.98 / IC4H8O2H-T<=>I-C4H8+HO2 1.526E+16 -1.109 17559.99 REV / 3.970E+11 0.000 12619.98 / IC4H8O2H-I<=>C-C4H8O+OH 2.000E+11 0.000 19500.00 REV / 0.000E+00 0.000 0.00 / IC4H8O2H-T<=>I-C4H8O+OH 1.380E+12 0.000 14799.95 REV / 0.000E+00 0.000 0.00 / TC4H8O2H-I<=>I-C4H8O+OH 4.000E+12 0.000 17000.00 REV / 0.000E+00 0.000 0.00 / IC4H8O2H-I<=>OH+CH2O+C3H6 8.451E+15 -0.680 29169.93 REV / 0.000E+00 0.000 0.00 / I-C4H8<=>T-C3H5+CH3 1.920E+66 -14.220 128099.90 REV / 1.561E+56 -12.293 26099.90 / I-C4H8<=>I-C4H7+H 3.070E+55 -11.490 114299.95 REV / 1.428E+55 -11.738 26000.00 / I-C4H8+H<=>C3H6+CH3 5.680E+33 -5.720 20000.00 REV / 6.093E+26 -4.209 27200.05 / I-C4H8+H<=>I-C4H7+H2 3.400E+05 2.500 2492.11 REV / 6.320E+04 2.528 18159.89 / I-C4H8+O<=>CH2CO+2CH3 3.330E+07 1.760 76.00 REV / 0.000E+00 0.000 0.00 / I-C4H8+O=>I-C3H6CO+2H 1.660E+07 1.760 76.00 I-C4H8+O<=>I-C4H7+OH 1.206E+11 0.700 7632.89 REV / 1.164E+10 0.709 21890.06 / I-C4H8+CH3<=>I-C4H7+CH4 4.420E+00 3.500 5674.95 REV / 7.495E+02 3.082 22890.06 / I-C4H8+HO2<=>I-C4H7+H2O2 1.928E+04 2.600 13909.89 REV / 2.073E+06 1.933 13580.07 / I-C4H8+O2CHO<=>I-C4H7+HO2CHO 1.928E+04 2.600 13909.89 REV / 6.514E-07 4.900 -3467.97 / I-C4H8+O2<=>I-C4H7+HO2 6.000E+12 0.000 39900.10 REV / 5.848E+12 -0.320 882.89 / I-C4H8+A-C3H5<=>I-C4H7+C3H6 7.940E+11 0.000 20500.00 REV / 4.400E+20 -1.330 60609.94 / I-C4H8+S-C3H5<=>I-C4H7+C3H6 7.940E+11 0.000 20500.00 REV / 5.592E+20 -1.270 82169.93 / I-C4H8+T-C3H5<=>I-C4H7+C3H6 7.940E+11 0.000 20500.00 REV / 5.592E+20 -1.270 80169.93 / I-C4H8+OH<=>I-C4H7+H2O 5.200E+06 2.000 -298.04 REV / 1.025E+07 1.922 30270.08 / I-C4H8+O<=>I-C3H7+HCO 1.580E+07 1.760 -1216.06 REV / 4.538E+00 3.060 21690.01 / I-C4H8+CH3O2<=>I-C4H7+CH3O2H 1.928E+04 2.600 13909.89 REV / 4.034E+07 1.488 11989.96 / I-C4H8+HO2<=>I-C4H8O+OH 1.290E+12 0.000 13340.11 REV / 1.000E+12 0.000 7500.00 / I-C4H7+O2<=>I-C3H5CHO+OH 2.470E+13 -0.450 23020.08 REV / 3.372E+13 -0.577 73010.04 / I-C4H7+O2<=>CH3COCH2+CH2O 7.140E+15 -1.210 21049.95 REV / 1.700E+12 -0.407 88250.00 / I-C4H7+O2<=>A-C3H4+CH2O+OH 7.290E+29 -5.710 21450.05 REV / 0.000E+00 0.000 0.00 / I-C4H7+O<=>I-C3H5CHO+H 6.030E+13 0.000 0.00 REV / 2.844E+16 -0.519 66729.92 / I-C4H7<=>A-C3H4+CH3 1.230E+47 -9.740 74260.04 REV / 1.649E+38 -7.768 22539.91 / CH3O2+I-C4H7<=>CH3O+I-C4H7O 7.000E+12 0.000 -1000.00 REV / 2.138E+11 0.349 15059.99 / I-C4H7+HO2<=>I-C4H7O+OH 7.000E+12 0.000 -1000.00 REV / 3.418E+12 0.050 10820.03 / I-C4H7O<=>T-C3H5+CH2O 2.925E+21 -2.391 35590.11 REV / 1.000E+11 0.000 12599.90 / I-C4H7O<=>I-C4H6OH 1.391E+11 0.000 15599.90 REV / 4.233E+11 -0.164 31669.93 / I-C4H7O<=>I-C3H5CHO+H 5.000E+13 0.000 29099.90 REV / 6.670E+13 -0.105 18409.89 / I-C4H6OH+H2<=>I-C4H7OH+H 2.160E+04 2.380 18989.96 REV / 5.614E+02 2.980 1398.90 / I-C4H6OH+HO2<=>I-C4H7OH+O2 5.570E+13 -0.315 862.09 REV / 6.000E+13 0.000 39900.10 / I-C4H6OH+CH2O<=>I-C4H7OH+HCO 6.300E+08 1.900 18190.01 REV / 2.101E+07 2.153 17729.92 / I-C4H6OH+I-C4H8<=>I-C4H7OH+I-C4H7 4.700E+02 3.300 19840.11 REV / 2.814E-01 3.900 6521.03 / I-C4H7OH<=>I-C4H6OH+H 4.902E+16 -0.400 89849.90 REV / 1.000E+14 0.000 0.00 / I-C4H7OH+HO2<=>I-C4H6OH+H2O2 7.644E+03 2.712 13929.97 REV / 7.830E+05 2.050 13580.07 / I-C4H6OH<=>A-C3H4+CH2OH 7.244E+19 -1.859 57049.95 REV / 1.000E+11 0.000 9200.05 / I-C4H7O+O2<=>I-C3H5CHO+HO2 3.000E+10 0.000 1648.90 REV / 6.312E+10 -0.140 38979.92 / I-C4H7O+HO2<=>I-C3H5CHO+H2O2 3.000E+11 0.000 0.00 REV / 8.930E+14 -0.800 78500.00 / I-C4H7O+CH3<=>I-C3H5CHO+CH4 2.400E+13 0.000 0.00 REV / 7.261E+16 -0.470 95289.91 / I-C4H7O+O<=>I-C3H5CHO+OH 6.000E+12 0.000 0.00 REV / 3.052E+14 -0.470 92719.89 / I-C4H7O+OH<=>I-C3H5CHO+H2O 1.810E+13 0.000 0.00 REV / 9.076E+15 -0.470 110000.00 / I-C4H7O+H<=>I-C3H5CHO+H2 1.990E+13 0.000 0.00 REV / 2.305E+15 -0.470 94809.99 / I-C3H5CHO+OH<=>I-C3H5CO+H2O 2.690E+10 0.760 -340.11 REV / 4.400E+10 0.780 36080.07 / I-C3H5CHO+HO2<=>I-C3H5CO+H2O2 1.000E+12 0.000 11919.93 REV / 9.709E+12 -0.310 16880.02 / I-C3H5CHO+CH3<=>I-C3H5CO+CH4 3.980E+12 0.000 8700.05 REV / 3.928E+13 0.020 30450.05 / I-C3H5CHO+O<=>I-C3H5CO+OH 7.180E+12 0.000 1389.10 REV / 1.191E+12 0.020 20559.99 / I-C3H5CHO+O2<=>I-C3H5CO+HO2 2.000E+13 0.000 40700.05 REV / 1.824E+11 0.311 5337.00 / I-C3H5CHO+H<=>I-C3H5CO+H2 2.600E+12 0.000 2599.90 REV / 9.822E+11 0.020 23869.98 / I-C3H5CO<=>T-C3H5+CO 1.278E+20 -1.890 34460.09 REV / 1.510E+11 0.000 4809.03 / T-C3H6CHO+HO2<=>T-C3H6OCHO+OH 9.640E+12 0.000 0.00 REV / 2.018E+17 -1.200 21010.04 / T-C3H6OCHO<=>CH3COCH3+HCO 3.980E+13 0.000 9700.05 REV / 2.173E+08 0.800 14239.96 / T-C3H6CHO<=>I-C3H5CHO+H 1.325E+14 0.010 39340.11 REV / 1.300E+13 0.000 1200.05 / T-C3H6CHO<=>I-C3H6CO+H 4.086E+14 -0.072 42409.89 REV / 1.300E+13 0.000 4799.95 / T-C3H6CHO+H2<=>I-C3H7CHO+H 2.160E+05 2.380 18989.96 REV / 1.319E+05 2.470 3549.95 / I-C4H7OOH<=>I-C4H7O+OH 6.400E+15 0.000 45549.95 REV / 1.000E+11 0.000 0.00 / I-C4H7OH<=>I-C4H7O+H 5.969E+16 -0.560 105900.10 REV / 4.000E+13 0.000 0.00 / I-C4H8OH<=>I-C4H7OH+H 1.708E+12 0.277 38849.90 REV / 1.000E+13 0.000 1200.05 / I-C4H7O+H2<=>I-C4H7OH+H 9.050E+06 2.000 17830.07 REV / 7.160E+05 2.440 16309.99 / I-C4H7OH<=>I-C4H7+OH 7.310E+16 -0.410 79700.05 REV / 3.000E+13 0.000 0.00 / I-C4H7O+CH2O<=>I-C4H7OH+HCO 1.150E+11 0.000 1280.11 REV / 3.020E+11 0.000 18159.89 / T-C3H6CHO+CH2O<=>I-C3H7CHO+HCO 2.520E+08 1.900 18190.01 REV / 1.229E+07 1.990 17419.93 / T-C3H6CHO+I-C4H8<=>I-C3H7CHO+I-C4H7 4.700E+02 3.300 19840.11 REV / 6.613E+00 3.390 8672.08 / I-C3H6CO+OH<=>I-C3H7+CO2 1.730E+12 0.000 -1010.04 REV / 2.577E+14 -0.430 55479.92 / T-C3H6OHCHO<=>T-C3H6CHO+OH 9.990E+20 -1.460 87479.92 REV / 5.000E+13 0.000 0.00 / T-C3H6OHCHO<=>T-C3H6OH+HCO 5.164E+23 -1.900 76849.90 REV / 1.810E+13 0.000 0.00 / T-C3H6OH<=>CH3COCH3+H 5.000E+13 0.000 21859.94 REV / 1.000E+12 0.000 0.00 / T-C3H6OH<=>I-C3H5OH+H 6.196E+15 -0.660 40340.11 REV / 1.300E+13 0.000 1559.99 / I-C3H5OH<=>T-C3H5+OH 7.369E+19 -0.940 109099.90 REV / 5.000E+13 0.000 0.00 / T-C3H6O2CHO<=>T-C3H6CHO+O2 2.458E+25 -4.065 27080.07 REV / 1.990E+17 -2.100 0.00 / T-C3H6O2CHO<=>I-C3H5O2HCHO 6.000E+11 0.000 29880.02 REV / 3.014E+12 -0.516 17109.94 / T-C3H6O2CHO<=>T-C3H6O2HCO 1.000E+11 0.000 25750.00 REV / 1.628E+12 -0.516 25099.90 / I-C3H5O2HCHO<=>I-C3H5CHO+HO2 8.944E+20 -2.440 15030.11 REV / 2.230E+11 0.000 10599.90 / T-C3H6O2HCO<=>CH3COCH3+CO+OH 4.244E+18 -1.430 4799.95 REV / 0.000E+00 0.000 0.00 / T-C3H6OH+O2<=>CH3COCH3+HO2 2.230E+13 0.000 0.00 REV / 6.529E+17 -1.190 25609.94 / I-C3H6CO+OH<=>T-C3H6OH+CO 2.000E+12 0.000 -1010.04 REV / 1.009E+09 0.900 31539.91 / T-C3H6CHO+O2<=>I-C3H5CHO+HO2 2.725E-19 0.000 7239.96 REV / 1.390E+11 -0.200 17309.99 / T-C3H6CHO+O2<=>CH3COCH3+CO+OH 3.620E-20 0.000 0.00 REV / 0.000E+00 0.000 0.00 / T-C3H6CHO+HO2<=>I-C3H7CHO+O2 3.675E+12 0.000 1309.99 REV / 1.236E+14 -0.240 43349.90 / T-C3H6CHO+CH3<=>I-C3H5CHO+CH4 3.010E+12 -0.320 -130.98 REV / 2.207E+15 -0.850 67900.10 / T-C4H8CHO<=>I-C3H5CHO+CH3 1.000E+13 0.000 26289.91 REV / 2.230E+11 0.000 10599.90 / T-C4H8CHO<=>I-C4H8+HCO 8.520E+12 0.000 20090.11 REV / 1.000E+11 0.000 6000.00 / O2C4H8CHO<=>T-C4H8CHO+O2 1.519E+19 -1.440 34510.04 REV / 2.000E+12 0.000 0.00 / O2C4H8CHO<=>O2HC4H8CO 2.160E+11 0.000 15359.94 REV / 1.173E+13 -0.680 14880.02 / O2HC4H8CO<=>IC4H8O2H-T+CO 3.299E+22 -2.720 11760.04 REV / 1.500E+11 0.000 4809.03 / I-C4H7O+I-C4H8<=>I-C4H7OH+I-C4H7 2.700E+11 0.000 4000.00 REV / 1.000E+10 0.000 9000.00 / I-C4H6OH+HO2<=>CH2CCH2OH+CH2O+OH 1.446E+13 0.000 0.00 REV / 0.000E+00 0.000 0.00 / I-C4H8+CH2CCH2OH<=>I-C4H7+C3H5OH 7.940E+11 0.000 20500.00 REV / 2.750E+11 -0.050 28469.89 / C3H5OH+HO2<=>CH2CCH2OH+H2O2 1.761E+09 0.280 22590.11 REV / 3.010E+09 0.000 2582.93 / C3H5OH+OH<=>CH2CCH2OH+H2O 5.060E+12 0.000 5960.09 REV / 1.457E+12 0.050 17409.89 / C3H5OH+H<=>CH2CCH2OH+H2 3.900E+05 2.500 5820.98 REV / 2.594E+04 2.550 2120.94 / C3H5OH+O2<=>CH2CCH2OH+HO2 4.000E+13 0.000 60690.01 REV / 4.833E+10 0.380 -492.11 / C3H5OH+CH3<=>CH2CCH2OH+CH4 2.400E+11 0.000 8030.11 REV / 4.170E+11 0.050 4809.99 / I-C4H7OH<=>CH2CCH2OH+CH3 1.247E+20 -0.980 98570.03 REV / 3.000E+13 0.000 0.00 / C3H5OH<=>CH2CCH2OH+H 2.835E+19 -1.050 111099.90 REV / 1.000E+14 0.000 0.00 / CH2CCH2OH+O2<=>CH2OH+CO+CH2O 4.335E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / CH2CCH2OH<=>C2H2+CH2OH 2.163E+40 -8.310 45109.94 REV / 1.610E+40 -8.580 20330.07 / CH2CCH2OH<=>A-C3H4+OH 6.697E+16 -1.110 42580.07 REV / 8.500E+12 0.000 2000.00 / CH3CHCO+OH<=>C2H5+CO2 1.730E+12 0.000 -1010.04 REV / 0.000E+00 0.000 0.00 / CH3CHCO+OH<=>S-C2H4OH+CO 2.000E+12 0.000 -1010.04 REV / 0.000E+00 0.000 0.00 / CH3CHCO+H<=>C2H5+CO 4.400E+12 0.000 1458.89 REV / 0.000E+00 0.000 0.00 / CH3CHCO+O<=>CH3CHO+CO 3.200E+12 0.000 -436.90 REV / 0.000E+00 0.000 0.00 / N-C3H7+HO2<=>N-C3H7O+OH 7.000E+12 0.000 -1000.00 REV / 6.220E+15 -0.692 25309.99 / I-C3H7+HO2<=>I-C3H7O+OH 7.000E+12 0.000 -1000.00 REV / 1.051E+16 -0.557 27320.03 / CH3O2+N-C3H7<=>CH3O+N-C3H7O 7.000E+12 0.000 -1000.00 REV / 3.890E+14 -0.394 29549.95 / CH3O2+I-C3H7<=>CH3O+I-C3H7O 7.000E+12 0.000 -1000.00 REV / 6.573E+14 -0.258 31559.99 / N-C3H7O2<=>N-C3H7+O2 2.400E+20 -1.616 35960.09 REV / 4.520E+12 0.000 0.00 / I-C3H7O2<=>I-C3H7+O2 3.132E+22 -2.167 38159.89 REV / 7.540E+12 0.000 0.00 / N-C3H7O2+CH2O<=>N-C3H7O2H+HCO 5.600E+12 0.000 13599.90 REV / 8.000E+11 0.000 10000.00 / N-C3H7O2+CH3CHO<=>N-C3H7O2H+CH3CO 2.800E+12 0.000 13599.90 REV / 1.000E+12 0.000 10000.00 / I-C3H7O2+CH2O<=>I-C3H7O2H+HCO 5.600E+12 0.000 13599.90 REV / 8.000E+11 0.000 10000.00 / I-C3H7O2+CH3CHO<=>I-C3H7O2H+CH3CO 2.800E+12 0.000 13599.90 REV / 1.000E+12 0.000 10000.00 / N-C3H7O2+HO2<=>N-C3H7O2H+O2 1.750E+10 0.000 -3275.10 REV / 3.841E+13 -0.795 33609.94 / I-C3H7O2+HO2<=>I-C3H7O2H+O2 1.750E+10 0.000 -3275.10 REV / 3.855E+13 -0.796 33609.94 / C2H4+N-C3H7O2<=>C2H3+N-C3H7O2H 1.130E+13 0.000 30429.97 REV / 3.000E+12 0.000 11500.00 / C2H4+I-C3H7O2<=>C2H3+I-C3H7O2H 1.130E+13 0.000 30429.97 REV / 3.000E+12 0.000 11500.00 / CH3OH+N-C3H7O2<=>CH2OH+N-C3H7O2H 6.300E+12 0.000 19359.94 REV / 1.000E+09 0.000 10000.00 / CH3OH+I-C3H7O2<=>CH2OH+I-C3H7O2H 6.300E+12 0.000 19359.94 REV / 1.000E+09 0.000 10000.00 / C2H3CHO+N-C3H7O2<=>C2H3CO+N-C3H7O2H 2.800E+12 0.000 13599.90 REV / 1.000E+12 0.000 10000.00 / C2H3CHO+I-C3H7O2<=>C2H3CO+I-C3H7O2H 2.800E+12 0.000 13599.90 REV / 1.000E+12 0.000 10000.00 / CH4+N-C3H7O2<=>CH3+N-C3H7O2H 1.120E+13 0.000 24640.06 REV / 7.430E+11 0.000 5500.00 / CH4+I-C3H7O2<=>CH3+I-C3H7O2H 1.120E+13 0.000 24640.06 REV / 7.430E+11 0.000 5500.00 / N-C3H7O2+CH3O2<=>N-C3H7O+CH3O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / I-C3H7O2+CH3O2<=>I-C3H7O+CH3O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / H2+N-C3H7O2<=>H+N-C3H7O2H 3.010E+13 0.000 26030.11 REV / 4.800E+13 0.000 7950.05 / H2+I-C3H7O2<=>H+I-C3H7O2H 3.010E+13 0.000 26030.11 REV / 4.800E+13 0.000 7950.05 / I-C3H7O2+C2H6<=>I-C3H7O2H+C2H5 1.700E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / N-C3H7O2+C2H6<=>N-C3H7O2H+C2H5 1.700E+13 0.000 20460.09 REV / 5.000E+11 0.000 6500.00 / I-C3H7O2+C2H5CHO<=>I-C3H7O2H+C2H5CO 2.000E+11 0.000 9500.00 REV / 5.000E+09 0.000 10000.00 / N-C3H7O2+C2H5CHO<=>N-C3H7O2H+C2H5CO 2.000E+11 0.000 9500.00 REV / 5.000E+09 0.000 10000.00 / I-C3H7O2+CH3CO3<=>I-C3H7O+CH3CO2+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / N-C3H7O2+CH3CO3<=>N-C3H7O+CH3CO2+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / I-C3H7O2+C2H5O2<=>I-C3H7O+C2H5O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / N-C3H7O2+C2H5O2<=>N-C3H7O+C2H5O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / 2I-C3H7O2<=>O2+2I-C3H7O 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / 2N-C3H7O2<=>O2+2N-C3H7O 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / I-C3H7O2+N-C3H7O2<=>I-C3H7O+N-C3H7O+O2 1.400E+16 -1.610 1859.94 REV / 0.000E+00 0.000 0.00 / I-C3H7O2+CH3<=>I-C3H7O+CH3O 7.000E+12 0.000 -1000.00 REV / 1.145E+11 0.695 26719.89 / I-C3H7O2+C2H5<=>I-C3H7O+C2H5O 7.000E+12 0.000 -1000.00 REV / 1.628E+13 0.094 29130.02 / I-C3H7O2+I-C3H7<=>2I-C3H7O 7.000E+12 0.000 -1000.00 REV / 2.778E+13 0.261 29799.95 / I-C3H7O2+N-C3H7<=>I-C3H7O+N-C3H7O 7.000E+12 0.000 -1000.00 REV / 1.644E+13 0.125 27799.95 / I-C3H7O2+A-C3H5<=>I-C3H7O+C3H5O 7.000E+12 0.000 -1000.00 REV / 4.242E+09 0.877 14140.06 / N-C3H7O2+CH3<=>N-C3H7O+CH3O 7.000E+12 0.000 -1000.00 REV / 5.303E+12 0.009 26919.93 / N-C3H7O2+C2H5<=>N-C3H7O+C2H5O 7.000E+12 0.000 -1000.00 REV / 7.540E+14 -0.592 29330.07 / N-C3H7O2+I-C3H7<=>N-C3H7O+I-C3H7O 7.000E+12 0.000 -1000.00 REV / 1.286E+15 -0.425 30000.00 / N-C3H7O2+N-C3H7<=>2N-C3H7O 7.000E+12 0.000 -1000.00 REV / 7.612E+14 -0.561 28000.00 / N-C3H7O2+A-C3H5<=>N-C3H7O+C3H5O 7.000E+12 0.000 -1000.00 REV / 1.964E+11 0.191 14340.11 / N-C3H7O2H<=>N-C3H7O+OH 1.500E+16 0.000 42500.00 REV / 1.143E+08 1.719 -4033.94 / I-C3H7O2H<=>I-C3H7O+OH 9.450E+15 0.000 42599.90 REV / 1.000E+15 -0.800 0.00 / N-C3H7O<=>C2H5+CH2O 2.716E+21 -2.449 15700.05 REV / 1.000E+11 0.000 3495.94 / N-C3H7O<=>C2H5CHO+H 8.899E+10 0.746 19799.95 REV / 4.000E+12 0.000 6260.04 / I-C3H7O<=>CH3+CH3CHO 5.328E+19 -1.696 17140.06 REV / 1.000E+11 0.000 9255.98 / I-C3H7O<=>CH3COCH3+H 8.663E+14 -0.483 20080.07 REV / 2.000E+12 0.000 7270.08 / I-C3H7O+O2<=>CH3COCH3+HO2 9.090E+09 0.000 390.06 REV / 1.000E+11 0.000 32000.00 / N-C3H7O2<=>C3H6OOH1-2 6.000E+11 0.000 26849.90 REV / 1.117E+08 0.583 11719.89 / N-C3H7O2<=>C3H6OOH1-3 1.125E+11 0.000 24000.00 REV / 2.716E+11 -0.507 8935.95 / I-C3H7O2<=>C3H6OOH2-1 1.800E+12 0.000 29400.10 REV / 1.122E+10 0.119 11809.99 / I-C3H7O2<=>C3H6OOH2-2 1.230E+35 -6.960 48880.02 REV / 2.384E+34 -7.060 44940.01 / C3H6OOH1-2<=>C3H6O1-2+OH 6.000E+11 0.000 22000.00 REV / 1.150E+11 0.490 38369.98 / C3H6OOH1-3<=>C3H6O1-3+OH 7.500E+10 0.000 15250.00 REV / 1.186E+06 1.765 28710.09 / C3H6OOH2-1<=>C3H6O1-2+OH 6.000E+11 0.000 22000.00 REV / 2.780E+08 1.191 36090.11 / C3H6OOH1-2<=>C3H6+HO2 7.834E+15 -1.300 15950.05 REV / 1.000E+11 0.000 11000.00 / C3H6OOH2-1<=>C3H6+HO2 3.239E+18 -2.000 18969.89 REV / 1.000E+11 0.000 11750.00 / C3H6OOH1-3<=>OH+CH2O+C2H4 3.035E+15 -0.790 27400.10 REV / 0.000E+00 0.000 0.00 / C3H6OOH2-1<=>C2H3OOH+CH3 6.540E+27 -5.140 38320.03 REV / 4.460E+22 -4.240 10630.02 / C3H6OOH1-2<=>C2H4+CH2O+OH 1.310E+33 -7.010 48119.98 REV / 0.000E+00 0.000 0.00 / C3H6OOH2-2<=>CH3COCH3+OH 9.000E+14 0.000 1500.00 REV / 1.021E+14 0.310 36750.00 / C3H6OOH1-2O2<=>C3H6OOH1-2+O2 2.391E+25 -2.945 40099.90 REV / 5.000E+12 0.000 0.00 / C3H6OOH1-3O2<=>C3H6OOH1-3+O2 2.853E+20 -1.626 35690.01 REV / 4.520E+12 0.000 0.00 / C3H6OOH2-1O2<=>C3H6OOH2-1+O2 5.227E+22 -2.244 37820.03 REV / 4.520E+12 0.000 0.00 / C3H6OOH1-2O2<=>C3KET12+OH 6.000E+11 0.000 26000.00 REV / 9.249E+04 1.329 48919.93 / C3H6OOH1-3O2<=>C3KET13+OH 7.500E+10 0.000 21000.00 REV / 4.101E+03 1.496 44739.96 / C3H6OOH2-1O2<=>C3KET21+OH 3.000E+11 0.000 23450.05 REV / 1.397E+03 1.834 49750.00 / C3H6OOH2-1O2<=>C3H51-2J3OOH 1.125E+11 0.000 24000.00 REV / 2.391E+11 -0.499 8919.93 / C3H6OOH1-2O2<=>C3H51-2J3OOH 9.000E+11 0.000 29400.10 REV / 1.913E+12 -0.499 13919.93 / C3H51-2J3OOH<=>A-C3H5OOH+HO2 2.560E+13 -0.490 17770.08 REV / 3.180E+15 -1.160 12039.91 / C3H52-1J3OOH<=>C3H6OOH1-3O2 1.255E+12 -0.360 13940.01 REV / 6.000E+11 0.000 26849.90 / C3H52-1J3OOH<=>A-C3H5OOH+HO2 1.150E+14 -0.630 17250.00 REV / 1.564E+11 0.120 10200.05 / C3KET12<=>CH3CHO+HCO+OH 9.450E+15 0.000 43000.00 REV / 0.000E+00 0.000 0.00 / C3KET13<=>CH2O+CH2CHO+OH 1.000E+16 0.000 43000.00 REV / 0.000E+00 0.000 0.00 / C3KET21<=>CH2O+CH3CO+OH 1.000E+16 0.000 43000.00 REV / 0.000E+00 0.000 0.00 / A-C3H5OOH<=>C3H5O+OH 3.880E+19 -1.460 45369.98 REV / 2.000E+13 0.000 0.00 / !C3H5O<=>C2H3CHO+H 1.000E+14 0.000 29099.90 ! REV / 1.676E+14 -0.156 19690.01 / !C3H5O<=>C2H3+CH2O 1.464E+20 -1.968 35090.11 ! REV / 1.500E+11 0.000 10599.90 / !C3H5O+O2<=>C2H3CHO+HO2 1.000E+12 0.000 6000.00 ! REV / 1.288E+11 0.000 32000.00 / C2H3OOH<=>CH2CHO+OH 8.400E+14 0.000 43000.00 REV / 1.000E+11 0.000 0.00 / C3H6O1-2<=>C2H4+CH2O 6.000E+14 0.000 60000.00 REV / 2.970E+11 1.000 31080.07 / C3H6O1-2+OH<=>CH2O+C2H3+H2O 5.000E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C3H6O1-2+H<=>CH2O+C2H3+H2 2.630E+07 2.000 5000.00 REV / 0.000E+00 0.000 0.00 / C3H6O1-2+O<=>CH2O+C2H3+OH 8.430E+13 0.000 5200.05 REV / 0.000E+00 0.000 0.00 / C3H6O1-2+HO2=>CH2O+C2H3+H2O2 1.000E+13 0.000 15000.00 C3H6O1-2+CH3O2<=>CH2O+C2H3+CH3O2H 1.000E+13 0.000 19000.00 REV / 0.000E+00 0.000 0.00 / C3H6O1-2+CH3<=>CH2O+C2H3+CH4 2.000E+11 0.000 10000.00 REV / 0.000E+00 0.000 0.00 / C3H6O1-3<=>C2H4+CH2O 6.000E+14 0.000 60000.00 REV / 2.970E+11 0.000 31080.07 / C3H6O1-3+OH<=>CH2O+C2H3+H2O 5.000E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C3H6O1-3+O<=>CH2O+C2H3+OH 8.430E+13 0.000 5200.05 REV / 0.000E+00 0.000 0.00 / C3H6O1-3+H<=>CH2O+C2H3+H2 2.630E+07 2.000 5000.00 REV / 0.000E+00 0.000 0.00 / C3H6O1-3+CH3O2<=>CH2O+C2H3+CH3O2H 1.000E+13 0.000 19000.00 REV / 0.000E+00 0.000 0.00 / C3H6O1-3+HO2<=>CH2O+C2H3+H2O2 1.000E+13 0.000 15000.00 REV / 0.000E+00 0.000 0.00 / C3H6O1-3+CH3<=>CH2O+C2H3+CH4 2.000E+11 0.000 10000.00 REV / 0.000E+00 0.000 0.00 / I-C3H7O2<=>C3H6+HO2 1.015E+43 -9.409 41489.96 REV / 1.954E+33 -7.289 16669.93 / N-C3H7O2<=>C3H6+HO2 5.044E+38 -8.112 40489.96 REV / 1.198E+30 -6.229 20419.93 / C3H6+HO2<=>C3H6O1-2+OH 1.290E+12 0.000 14900.10 REV / 1.000E-10 0.000 0.00 / C3H6+C2H5O2<=>A-C3H5+C2H5O2H 3.240E+11 0.000 14900.10 REV / 2.000E+10 0.000 15000.00 / C3H6+N-C3H7O2<=>A-C3H5+N-C3H7O2H 3.240E+11 0.000 14900.10 REV / 2.000E+10 0.000 15000.00 / C3H6+I-C3H7O2<=>A-C3H5+I-C3H7O2H 3.240E+11 0.000 14900.10 REV / 2.000E+10 0.000 15000.00 / C3H6OH<=>C3H6+OH 4.343E+15 -0.805 27900.10 REV / 9.930E+11 0.000 -960.09 / HOC3H6O2<=>C3H6OH+O2 2.873E+19 -1.897 34289.91 REV / 1.200E+11 0.000 -1099.90 / HOC3H6O2<=>CH3CHO+CH2O+OH 1.250E+10 0.000 18900.10 REV / 0.000E+00 0.000 0.00 / A-C3H5<=>C2H2+CH3 2.397E+48 -9.900 82080.07 REV / 2.610E+46 -9.820 36950.05 / !A-C3H5<=>A-C3H4+H 4.194E+13 0.216 61929.97 ! REV / 2.400E+11 0.690 3006.93 / !A-C3H5+HO2<=>C3H5O+OH 7.000E+12 0.000 -1000.00 ! REV / 1.605E+12 0.060 11659.89 / !A-C3H5+CH3O2<=>C3H5O+CH3O 7.000E+12 0.000 -1000.00 ! REV / 1.990E+15 -0.740 17020.08 / !A-C3H5+H<=>A-C3H4+H2 1.232E+03 3.035 2581.98 ! REV / 2.818E+00 3.784 47219.89 / !A-C3H5+CH3<=>A-C3H4+CH4 1.000E+11 0.000 0.00 ! REV / 4.921E+12 0.050 47780.11 / !A-C3H5+C2H5<=>C2H6+A-C3H4 4.000E+11 0.000 0.00 ! REV / 1.802E+12 0.050 40330.07 / A-C3H5+C2H5<=>C2H4+C3H6 4.000E+11 0.000 0.00 REV / 6.937E+16 -1.330 52799.95 / !A-C3H5+C2H3<=>C2H4+A-C3H4 1.000E+12 0.000 0.00 ! REV / 1.624E+13 0.050 48190.01 / !A-C3H4+C3H6<=>2A-C3H5 4.749E+08 0.734 28700.05 ! REV / 8.430E+10 0.000 -261.95 / !A-C3H5+O2<=>A-C3H4+HO2 2.180E+21 -2.850 30760.04 ! REV / 2.614E+19 -2.449 20710.09 / !A-C3H5+O2<=>CH2CHO+CH2O 7.140E+15 -1.210 21049.95 ! REV / 4.944E+16 -1.400 88619.98 / !A-C3H5+O2<=>C2H3CHO+OH 2.470E+13 -0.440 23020.08 ! REV / 1.989E+13 -0.609 75140.06 / !A-C3H5+O2<=>C2H2+CH2O+OH 9.720E+29 -5.710 21450.05 ! REV / 0.000E+00 0.000 0.00 / !S-C3H5<=>C2H2+CH3 9.598E+39 -8.170 42030.11 ! REV / 1.610E+40 -8.580 20330.07 / !S-C3H5<=>P-C3H4+H 4.187E+15 -0.790 37479.92 ! REV / 5.800E+12 0.000 3099.90 / !S-C3H5+O2<=>CH3CHO+HCO 4.335E+12 0.000 0.00 ! REV / 1.611E+17 -1.270 96530.11 / S-C3H5+H<=>A-C3H4+H2 3.333E+12 0.000 0.00 REV / 7.977E+12 0.110 68859.94 / S-C3H5+CH3<=>A-C3H4+CH4 1.000E+11 0.000 0.00 REV / 6.253E+12 0.110 69340.11 / T-C3H5<=>C2H2+CH3 2.163E+40 -8.310 45109.94 REV / 1.610E+40 -8.580 20330.07 / !T-C3H5<=>A-C3H4+H 3.508E+14 -0.440 40890.06 ! REV / 8.500E+12 0.000 2000.00 / !T-C3H5<=>P-C3H4+H 1.075E+15 -0.600 38489.96 ! REV / 6.500E+12 0.000 2000.00 / !T-C3H5+O2<=>A-C3H4+HO2 1.890E+30 -5.590 15539.91 ! REV / 3.037E+31 -5.865 26809.99 / T-C3H5+O2<=>CH3COCH2+O 3.810E+17 -1.360 5580.07 REV / 2.000E+11 0.000 17500.00 / T-C3H5+O2<=>CH2O+CH3CO 3.710E+25 -3.960 7043.02 REV / 1.872E+27 -4.430 101200.05 / !T-C3H5+H<=>P-C3H4+H2 3.333E+12 0.000 0.00 ! REV / 2.138E+16 -0.880 71049.95 / !T-C3H5+CH3<=>P-C3H4+CH4 1.000E+11 0.000 0.00 ! REV / 1.676E+16 -0.880 71530.11 / A-C3H4+M<=>C3H3+H+M 1.143E+17 0.000 70000.00 REV / 2.000E+17 0.000 -1000.00 / !A-C3H4<=>P-C3H4 1.202E+15 0.000 92400.10 ! REV / 3.222E+18 -0.990 96590.11 / !A-C3H4+O2<=>C3H3+HO2 4.000E+13 0.000 39159.89 ! REV / 3.170E+11 -0.086 310.95 / A-C3H4+HO2<=>CH2CO+T-CH2+OH 4.000E+12 0.000 19000.00 REV / 1.000E+00 0.000 0.00 / A-C3H4+OH<=>CH2CO+CH3 3.120E+12 0.000 -396.99 REV / 1.806E+17 -1.380 36070.03 / !A-C3H4+OH<=>C3H3+H2O 1.000E+07 2.000 1000.00 ! REV / 1.602E+05 2.157 31729.92 / A-C3H4+O<=>C2H4+CO 7.800E+12 0.000 1599.90 REV / 3.269E+08 1.252 121900.10 / A-C3H4+O<=>C2H2+CH2O 3.000E-03 4.610 -4243.07 REV / 2.320E+02 3.230 81190.01 / !A-C3H4+H<=>C3H3+H2 2.000E+07 2.000 5000.00 ! REV / 3.022E+04 2.262 20840.11 / !A-C3H4+CH3<=>C3H3+CH4 3.670E-02 4.010 6830.07 ! REV / 5.060E-02 3.826 24210.09 / A-C3H4+A-C3H5<=>C3H3+C3H6 2.000E+11 0.000 7700.05 REV / 2.644E+19 -2.710 42140.06 / !A-C3H4+C2H<=>C3H3+C2H2 1.000E+13 0.000 0.00 ! REV / 1.420E+16 -1.380 53820.03 / P-C3H4+M<=>C3H3+H+M 1.143E+17 0.000 70000.00 REV / 2.000E+17 0.000 -1000.00 / P-C3H4<=>C2H+CH3 4.200E+16 0.000 100000.00 REV / 1.018E+12 0.610 -1599.90 / P-C3H4+O2<=>HCCO+OH+T-CH2 1.000E+07 1.500 30099.90 REV / 1.000E+00 0.000 0.00 / !P-C3H4+O2<=>C3H3+HO2 2.000E+13 0.000 41599.90 ! REV / 6.371E+11 -0.208 1021.03 / P-C3H4+HO2<=>C2H4+CO+OH 3.000E+12 0.000 19000.00 REV / 1.000E+00 0.000 0.00 / !P-C3H4+OH<=>C3H3+H2O 1.000E+07 2.000 1000.00 ! REV / 6.441E+05 2.034 30000.00 / !P-C3H4+OH<=>CH2CO+CH3 5.000E-04 4.500 -1000.00 ! REV / 1.079E-02 4.110 31280.11 / P-C3H4+O<=>C2H3+HCO 3.200E+12 0.000 2010.04 REV / 2.548E+12 -0.390 32349.90 / !P-C3H4+O<=>HCCO+CH3 9.600E+08 1.000 0.00 ! REV / 1.430E+04 1.793 26989.96 / P-C3H4+O=>HCCO+T-CH2+H 3.200E-19 0.000 2010.04 !P-C3H4+O<=>C3H3+OH 7.650E+08 1.500 8599.90 ! REV / 2.177E+08 1.310 22469.89 / !P-C3H4+H<=>C3H3+H2 2.000E+07 2.000 5000.00 ! REV / 1.215E+05 2.140 19109.94 / !P-C3H4+CH3<=>C3H3+CH4 1.500E+00 3.500 5599.90 ! REV / 8.313E+00 3.195 21250.00 / !P-C3H4+C2H<=>C3H3+C2H2 1.000E+12 0.000 0.00 ! REV / 5.297E+11 -0.390 49630.02 / P-C3H4+C2H3<=>C3H3+C2H4 1.000E+12 0.000 7700.05 REV / 9.541E+11 -0.390 52450.05 / P-C3H4+A-C3H5<=>C3H3+C3H6 1.000E+12 0.000 7700.05 REV / 4.931E+16 -1.730 37950.05 / C3H3+O<=>CH2O+C2H 1.000E+13 0.000 0.00 REV / 5.446E+14 0.000 31609.94 / !C3H3+OH<=>C3H2+H2O 1.000E+13 0.000 0.00 ! REV / 1.343E+15 0.000 15679.97 / !C3H3+O2<=>CH2CO+HCO 3.010E+10 0.000 2869.98 ! REV / 4.881E+11 0.000 59469.89 / C3H3+CH3<=>C2H5+C2H 4.299E+15 -0.790 45630.02 REV / 1.810E+13 0.000 0.00 / C3H2+O2<=>HCO+HCCO 5.000E+13 0.000 0.00 REV / 2.326E+14 -0.214 77190.01 / A-C3H4+HO2<=>C2H4+CO+OH 1.000E+12 0.000 14000.00 REV / 1.000E+00 0.000 0.00 / !A-C3H4+HO2<=>C3H3+H2O2 3.000E+13 0.000 14000.00 ! REV / 1.551E+16 -1.380 44000.00 / !C2H2+CH3<=>P-C3H4+H 4.229E+08 1.143 12090.11 ! REV / 1.000E+14 0.000 4000.00 / !C2H2+CH3<=>A-C3H4+H 6.740E+19 -2.080 31590.11 ! REV / 6.407E+25 -3.345 21770.08 / !C3H3+H<=>C3H2+H2 5.000E+13 0.000 0.00 ! REV / 5.999E+07 1.365 4109.94 / !C3H2+OH<=>C2H2+HCO 5.000E+13 0.000 0.00 ! REV / 2.282E+16 -0.254 75020.08 / !C3H2+O2<=>HCCO+CO+H 5.000E+13 0.000 0.00 ! REV / 0.000E+00 0.000 0.00 / CH3O2+C3H8<=>CH3O2H+I-C3H7 5.880E+04 2.500 14859.94 REV / 1.113E+04 2.307 2146.99 / C2H5O2+C3H8<=>C2H5O2H+N-C3H7 8.100E+04 2.500 16690.01 REV / 9.735E+04 1.993 1439.05 / C2H5O2+C3H8<=>C2H5O2H+I-C3H7 5.880E+04 2.500 14859.94 REV / 1.115E+04 2.307 2151.05 / N-C3H7O2+C3H8<=>N-C3H7O2H+N-C3H7 1.700E+13 0.000 20460.09 REV / 2.086E+13 -0.510 5000.00 / N-C3H7O2+C3H8<=>N-C3H7O2H+I-C3H7 2.000E+12 0.000 17000.00 REV / 3.871E+11 -0.196 4080.07 / I-C3H7O2+C3H8<=>I-C3H7O2H+N-C3H7 1.700E+13 0.000 20460.09 REV / 2.093E+13 -0.511 5000.00 / I-C3H7O2+C3H8<=>I-C3H7O2H+I-C3H7 2.000E+12 0.000 17000.00 REV / 3.885E+11 -0.197 4080.07 / C3H8+CH3CO3<=>I-C3H7+CH3CO3H 2.000E+12 0.000 17000.00 REV / 3.104E+10 0.305 8650.10 / C3H8+CH3CO3<=>N-C3H7+CH3CO3H 1.700E+13 0.000 20460.09 REV / 1.673E+12 -0.009 9570.03 / C3H8+O2CHO<=>N-C3H7+HO2CHO 5.520E+04 2.550 16479.92 REV / 1.187E-08 5.540 -1919.93 / C3H8+O2CHO<=>I-C3H7+HO2CHO 1.475E+04 2.600 13909.89 REV / 7.838E-06 4.650 -30.11 / I-C3H7<=>H+C3H6 6.919E+13 -0.025 37690.01 REV / 2.640E+13 0.000 2159.89 / I-C3H7+H<=>C2H5+CH3 2.000E+13 0.000 0.00 REV / 4.344E+07 1.176 8619.98 / I-C3H7+O2<=>C3H6+HO2 4.500E-19 0.000 5020.08 REV / 2.000E-19 0.000 17500.00 / I-C3H7+OH<=>C3H6+H2O 2.410E+13 0.000 0.00 REV / 2.985E+12 0.570 83820.03 / I-C3H7+O<=>CH3COCH3+H 4.818E+13 0.000 0.00 REV / 1.293E+16 -0.190 79380.02 / I-C3H7+O<=>CH3CHO+CH3 4.818E+13 0.000 0.00 REV / 1.279E+11 0.800 86479.92 / N-C3H7<=>CH3+C2H4 9.240E+10 0.870 30500.00 N-C3H7<=>H+C3H6 4.140E+12 0.170 35599.90 !N-C3H7+O2<=>C3H6+HO2 3.000E-19 0.000 3000.00 ! REV / 2.000E-19 0.000 17500.00 / C2H5CHO+N-C3H7<=>C2H5CO+C3H8 1.700E+12 0.000 8440.01 REV / 1.900E+14 0.000 18789.91 / C2H5CHO+I-C3H7<=>C2H5CO+C3H8 1.700E+12 0.000 8440.01 REV / 1.900E+14 0.000 18789.91 / C2H5CHO+A-C3H5<=>C2H5CO+C3H6 1.700E+12 0.000 8440.01 REV / 1.000E+13 0.000 28000.00 / !C3H6<=>C2H3+CH3 2.730E+62 -13.280 123200.05 ! REV / 6.822E+53 -11.779 20549.95 / !C3H6<=>A-C3H5+H 2.010E+61 -13.260 118500.00 ! REV / 2.041E+61 -13.520 30609.94 / C3H6<=>S-C3H5+H 7.710E+69 -16.090 140000.00 REV / 2.551E+67 -15.867 28690.01 / C3H6<=>T-C3H5+H 5.620E+71 -16.580 139299.95 REV / 4.260E+68 -16.164 30080.07 / !C3H6+O<=>C2H5+HCO 1.580E+07 1.760 -1216.06 ! REV / 9.188E+01 2.725 23109.94 / C3H6+O<=>CH2CO+CH3+H 2.500E+07 1.760 76.00 REV / 0.000E+00 0.000 0.00 / C3H6+O=>CH3CHCO+2H 2.500E+07 1.760 76.00 !C3H6+O<=>A-C3H5+OH 5.240E+11 0.700 5884.08 ! REV / 1.104E+11 0.697 20150.10 / !C3H6+O<=>S-C3H5+OH 1.200E+11 0.700 8958.89 ! REV / 8.239E+07 1.180 -206.98 / !C3H6+O<=>T-C3H5+OH 6.030E+10 0.700 7631.93 ! REV / 9.483E+06 1.373 576.00 / !C3H6+OH<=>A-C3H5+H2O 3.120E+06 2.000 -298.04 ! REV / 1.343E+07 1.909 30270.08 / !C3H6+OH<=>S-C3H5+H2O 2.110E+06 2.000 2777.96 ! REV / 2.959E+04 2.393 9916.11 / !C3H6+OH<=>T-C3H5+H2O 1.110E+06 2.000 1451.00 ! REV / 3.565E+03 2.586 10700.05 / !C3H6+HO2<=>A-C3H5+H2O2 2.700E+04 2.500 12340.11 ! REV / 6.341E+06 1.820 12010.04 / C3H6+HO2<=>S-C3H5+H2O2 1.800E+04 2.500 27619.98 REV / 1.377E+04 2.304 3864.01 / C3H6+HO2<=>T-C3H5+H2O2 9.000E+03 2.500 23590.11 REV / 1.577E+03 2.497 1940.97 / !C3H6+H<=>A-C3H5+H2 1.730E+05 2.500 2492.11 ! REV / 7.023E+04 2.515 18169.93 / !C3H6+H<=>S-C3H5+H2 8.040E+05 2.500 12280.11 ! REV / 1.063E+03 2.999 4526.05 / !C3H6+H<=>T-C3H5+H2 4.050E+05 2.500 9793.98 ! REV / 1.227E+02 3.192 4150.10 / !C3H6+H<=>C2H4+CH3 2.300E+13 0.000 2547.08 ! REV / 7.272E+07 1.271 11200.05 / !C3H6+O2<=>A-C3H5+HO2 4.000E+12 0.000 39900.10 ! REV / 8.514E+12 -0.333 886.95 / C3H6+O2<=>S-C3H5+HO2 2.000E+12 0.000 62900.10 REV / 1.387E+10 0.151 458.89 / C3H6+O2<=>T-C3H5+HO2 1.400E+12 0.000 60700.05 REV / 2.224E+09 0.344 369.02 / C3H6+C2H5<=>A-C3H5+C2H6 1.000E+11 0.000 9799.95 REV / 5.369E+05 1.330 16440.01 / C3H6+CH3CO3<=>A-C3H5+CH3CO3H 3.240E+11 0.000 14900.10 REV / 2.000E+10 0.000 15000.00 / C3H6+CH3O2<=>A-C3H5+CH3O2H 3.240E+11 0.000 14900.10 CH3OCHO<=>CH3O+HCO 5.374E+16 -0.010 97090.11 REV / 2.000E+12 0.000 -1000.00 / CH3OCHO<=>CH3+OCHO 3.214E+17 -0.530 79969.89 REV / 1.000E+13 0.000 0.00 / CH3OCHO+O2<=>CH3OCO+HO2 1.000E+13 0.000 49700.05 REV / 2.979E+10 0.329 0.96 / CH3OCHO+O2<=>CH2OCHO+HO2 2.050E+13 0.000 52000.00 REV / 2.143E+10 0.356 331.02 / CH3OCHO+OH<=>CH3OCO+H2O 1.580E+07 1.800 934.03 REV / 9.519E+04 2.371 20820.03 / CH3OCHO+OH<=>CH2OCHO+H2O 5.270E+09 0.970 1586.04 REV / 1.114E+07 1.568 19500.00 / CH3OCHO+HO2<=>CH3OCO+H2O2 4.820E+03 2.600 13909.89 REV / 1.585E+03 2.581 2898.90 / CH3OCHO+HO2<=>CH2OCHO+H2O2 2.380E+04 2.550 16489.96 REV / 2.746E+03 2.558 3512.91 / CH3OCHO+O<=>CH3OCO+OH 2.755E+05 2.450 2830.07 REV / 8.126E+01 3.108 6407.98 / CH3OCHO+O<=>CH2OCHO+OH 9.800E+05 2.430 4750.00 REV / 1.014E+02 3.115 6358.03 / CH3OCHO+H<=>CH3OCO+H2 6.500E+05 2.400 4471.08 REV / 3.693E+02 3.076 9461.04 / CH3OCHO+H<=>CH2OCHO+H2 6.650E+05 2.540 6755.98 REV / 1.326E+02 3.243 9776.05 / CH3OCHO+CH3<=>CH3OCO+CH4 7.550E-01 3.460 5481.12 REV / 3.914E-01 3.691 12010.04 / CH3OCHO+CH3<=>CH2OCHO+CH4 4.520E-01 3.650 7153.92 REV / 8.222E-02 3.908 11710.09 / CH3OCHO+CH3O<=>CH3OCO+CH3OH 5.480E+11 0.000 5000.00 REV / 6.685E+09 0.464 10219.89 / CH3OCHO+CH3O<=>CH2OCHO+CH3OH 2.170E+11 0.000 6457.93 REV / 9.289E+08 0.491 9705.07 / CH3OCHO+CH3O2<=>CH3OCO+CH3O2H 4.820E+03 2.600 13909.89 REV / 3.083E+04 2.137 1304.02 / CH3OCHO+CH3O2<=>CH2OCHO+CH3O2H 2.380E+04 2.550 16489.96 REV / 5.342E+04 2.114 1918.02 / CH3OCHO+HCO<=>CH3OCO+CH2O 5.400E+06 1.900 17010.04 REV / 5.196E+05 2.290 6805.93 / CH3OCHO+HCO<=>CH2OCHO+CH2O 1.025E+05 2.500 18429.97 REV / 3.461E+03 2.917 6260.99 / CH2OCHO<=>CH3OCO 2.620E+11 -0.030 38179.97 REV / 1.629E+12 -0.180 40669.93 / CH3OCO<=>CH3+CO2 3.590E+14 -0.172 16010.04 REV / 4.760E+07 1.540 34700.05 / CH3OCO<=>CH3O+CO 1.431E+15 -0.041 23770.08 REV / 1.550E+06 2.020 5729.92 / CH2OCHO<=>CH2O+HCO 4.661E+12 0.120 27440.01 REV / 1.500E+11 0.000 11900.10 / C3H8<=>N-C3H7+H 3.750E+17 -0.357 101200.05 REV / 1.000E+14 0.000 0.00 / C3H8<=>I-C3H7+H 2.377E+18 -0.671 98679.97 REV / 1.000E+14 0.000 0.00 / C3H8+O2<=>I-C3H7+HO2 2.000E+13 0.000 49640.06 REV / 1.764E+09 0.599 -168.98 / C3H8+O2<=>N-C3H7+HO2 6.000E+13 0.000 52289.91 REV / 3.354E+10 0.285 -59.03 / H+C3H8<=>H2+I-C3H7 1.300E+06 2.400 4471.08 REV / 2.186E+01 3.347 9351.10 / C3H8+O<=>I-C3H7+OH 5.490E+05 2.500 3140.06 REV / 4.793E+00 3.428 6608.03 / C3H8+OH<=>I-C3H7+H2O 4.670E+07 1.610 -34.89 REV / 8.327E+03 2.451 19739.96 / C3H8+HO2<=>I-C3H7+H2O2 5.880E+04 2.500 14859.94 REV / 5.721E+02 2.752 3742.11 / CH3+C3H8<=>CH4+I-C3H7 6.400E+04 2.170 7520.08 REV / 9.819E+02 2.671 13940.01 / I-C3H7+C3H8<=>N-C3H7+C3H8 3.000E+10 0.000 12900.10 REV / 3.000E+10 0.000 12900.10 / C2H3+C3H8<=>C2H4+I-C3H7 1.000E+11 0.000 10400.10 REV / 1.310E+11 0.000 17799.95 / C2H3+C3H8<=>C2H4+N-C3H7 1.000E+11 0.000 10400.10 REV / 1.310E+11 0.000 17799.95 / C2H5+C3H8<=>C2H6+I-C3H7 1.000E+11 0.000 10400.10 REV / 3.630E+10 0.000 9934.03 / C2H5+C3H8<=>C2H6+N-C3H7 1.000E+11 0.000 10400.10 REV / 3.630E+10 0.000 9934.03 / C3H8+A-C3H5<=>N-C3H7+C3H6 7.940E+11 0.000 20500.00 REV / 5.372E+16 -1.330 13400.10 / C3H8+A-C3H5<=>I-C3H7+C3H6 7.940E+11 0.000 16200.05 REV / 5.372E+16 -1.330 9094.89 / C3H8+CH3O<=>N-C3H7+CH3OH 3.000E+11 0.000 7000.00 REV / 1.220E+10 0.000 9181.88 / C3H8+CH3O<=>I-C3H7+CH3OH 3.000E+11 0.000 7000.00 REV / 1.220E+10 0.000 9181.88 / CH3O2+C3H8<=>CH3O2H+N-C3H7 8.100E+04 2.500 16690.01 REV / 9.718E+04 1.993 1434.99 / CH3COCH3+CH3O<=>CH3COCH2+CH3OH 4.340E+11 0.000 6460.09 REV / 6.060E+11 -0.268 16059.99 / CH3COCH3+O2<=>CH3COCH2+HO2 6.030E+13 0.000 48500.00 REV / 2.057E+13 -0.403 3180.93 / CH3COCH3+HO2<=>CH3COCH2+H2O2 1.700E+13 0.000 20460.09 REV / 6.397E+14 -0.750 13830.07 / CH3COCH3+CH3O2<=>CH3COCH2+CH3O2H 1.700E+13 0.000 20460.09 REV / 1.245E+16 -1.195 12229.92 / CH3COCH2<=>CH2CO+CH3 1.000E+14 0.000 31000.00 REV / 1.000E+11 0.000 6000.00 / CH3COCH2O2<=>CH3COCH2+O2 2.021E+15 -0.956 24460.09 REV / 1.200E+11 0.000 -1099.90 / CH3COCH3+CH3COCH2O2<=>CH3COCH2+CH3COCH2O2H 1.000E+11 0.000 5000.00 REV / 1.995E+10 0.000 10000.00 / CH2O+CH3COCH2O2<=>HCO+CH3COCH2O2H 1.288E+11 0.000 9000.00 REV / 2.512E+10 0.000 10099.90 / HO2+CH3COCH2O2<=>CH3COCH2O2H+O2 1.000E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / CH3COCH2O2H<=>CH3COCH2O+OH 1.000E+16 0.000 43000.00 REV / 1.000E+15 -0.800 0.00 / CH3COCH2O<=>CH3CO+CH2O 3.732E+20 -2.176 17260.04 REV / 1.000E+11 0.000 11900.10 / C2H3CHO+H<=>C2H3CO+H2 1.340E+13 0.000 3299.95 REV / 3.311E+10 0.613 22679.97 / C2H3CHO+O<=>C2H3CO+OH 5.940E+12 0.000 1868.07 REV / 7.618E+09 0.594 19840.11 / C2H3CHO+OH<=>C2H3CO+H2O 9.240E+06 1.500 -962.00 REV / 2.420E+05 2.007 33309.99 / C2H3CHO+O2<=>C2H3CO+HO2 1.005E+13 0.000 40700.05 REV / 1.302E+11 0.265 5391.01 / C2H3CHO+HO2<=>C2H3CO+H2O2 3.010E+12 0.000 11919.93 REV / 4.303E+12 -0.082 15299.95 / C2H3CHO+CH3<=>C2H3CO+CH4 2.608E+06 1.780 5911.09 REV / 5.878E+06 1.947 26830.07 / C2H3CHO+C2H3<=>C2H3CO+C2H4 1.740E+12 0.000 8440.01 REV / 1.000E+13 0.000 28000.00 / C2H3CHO+CH3O<=>C2H3CO+CH3OH 1.000E+12 0.000 3299.95 REV / 5.304E+10 0.401 22909.89 / C2H3CHO+CH3O2<=>C2H3CO+CH3O2H 3.010E+12 0.000 11919.93 REV / 8.371E+13 -0.527 13710.09 / C2H3CO<=>C2H3+CO 1.370E+21 -2.179 39409.89 REV / 1.510E+11 0.000 4809.99 / C2H5CHO<=>C2H5+HCO 1.496E+27 -3.205 87039.91 REV / 1.810E+13 0.000 0.00 / C2H5CHO+H<=>C2H5CO+H2 4.000E+13 0.000 4200.05 REV / 2.377E+10 0.654 18130.02 / C2H5CHO+O<=>C2H5CO+OH 5.000E+12 0.000 1789.91 REV / 1.542E+09 0.636 14309.99 / C2H5CHO+OH<=>C2H5CO+H2O 2.690E+10 0.760 -340.11 REV / 1.695E+08 1.308 28479.92 / C2H5CHO+CH3<=>C2H5CO+CH4 2.608E+06 1.780 5911.09 REV / 1.414E+06 1.988 21380.02 / C2H5CHO+HO2<=>C2H5CO+H2O2 2.800E+12 0.000 13599.90 REV / 9.626E+11 -0.041 11530.11 / C2H5CHO+CH3O<=>C2H5CO+CH3OH 1.000E+12 0.000 3299.95 REV / 1.276E+10 0.442 17460.09 / C2H5CHO+CH3O2<=>C2H5CO+CH3O2H 3.010E+12 0.000 11919.93 REV / 2.013E+13 -0.485 8260.04 / C2H5CHO+C2H5<=>C2H5CO+C2H6 1.000E+12 0.000 8000.00 REV / 6.432E+12 -0.028 19700.05 / C2H5CHO+C2H5O<=>C2H5CO+C2H5OH 6.026E+11 0.000 3299.95 REV / 3.020E+11 0.000 18159.89 / C2H5CHO+C2H5O2<=>C2H5CO+C2H5O2H 3.010E+12 0.000 11919.93 REV / 2.017E+13 -0.486 8264.10 / C2H5CHO+O2<=>C2H5CO+HO2 1.005E+13 0.000 40700.05 REV / 3.131E+10 0.306 -58.08 / C2H5CHO+CH3CO3<=>C2H5CO+CH3CO3H 3.010E+12 0.000 11919.93 REV / 1.651E+12 0.012 12630.02 / C2H5CHO+C2H3<=>C2H5CO+C2H4 1.700E+12 0.000 8440.01 REV / 3.198E+12 0.148 30130.02 / C2H5CO<=>C2H5+CO 2.460E+23 -3.208 17549.95 REV / 1.510E+11 0.000 4809.99 / CH3OCH3(+M)<=>CH3+CH3O(+M) 7.250E+21 -0.940 80250.00 LOW / 3.500E+60 -11.560 101000.00 / TROE/ 0.183 1.3 13000 6.71E+09 / CH3OCH3+OH<=>CH3OCH2+H2O 6.324E+06 2.000 -651.77 REV / 7.853E+04 2.236 21210.09 / CH3OCH3+H<=>CH3OCH2+H2 7.721E+06 2.090 3384.08 REV / 9.042E+03 2.432 10359.94 / CH3OCH3+O<=>CH3OCH2+OH 7.750E+08 1.360 2250.00 REV / 4.712E+05 1.683 7809.99 / CH3OCH3+HO2<=>CH3OCH2+H2O2 1.680E+13 0.000 17690.01 REV / 1.138E+13 -0.353 8657.03 / CH3OCH3+CH3O2<=>CH3OCH2+CH3O2H 1.680E+13 0.000 17690.01 REV / 2.215E+14 -0.798 7061.90 / CH3OCH3+CH3<=>CH3OCH2+CH4 1.445E-06 5.730 5700.05 REV / 1.544E-06 5.626 14210.09 / CH3OCH3+O2<=>CH3OCH2+HO2 4.100E+13 0.000 44909.89 REV / 2.518E+11 -0.006 -2805.93 / CH3OCH3+CH3O<=>CH3OCH2+CH3OH 6.020E+11 0.000 4074.09 REV / 7.383E+10 -0.270 10260.04 / CH3OCH3+CH3OCH2O2<=>CH3OCH2+CH3OCH2O2H 5.000E+12 0.000 17690.01 REV / 6.428E+13 -0.794 7257.89 / CH3OCH3+O2CHO<=>CH3OCH2+HO2CHO 4.425E+04 2.600 13909.89 REV / 1.723E+06 1.746 5831.98 / CH3OCH3+OCHO<=>CH3OCH2+HOCHO 1.000E+13 0.000 17690.01 REV / 7.195E+12 -0.314 33130.02 / CH3OCH2<=>CH2O+CH3 1.600E+13 0.000 25500.00 REV / 2.601E+05 1.879 16669.93 / CH3OCH2+CH3O<=>CH3OCH3+CH2O 2.410E+13 0.000 0.00 REV / 1.250E+14 0.320 78539.91 / CH3OCH2+CH2O<=>CH3OCH3+HCO 5.490E+03 2.800 5862.09 REV / 2.768E+04 2.745 14080.07 / CH3OCH2+CH3CHO<=>CH3OCH3+CH3CO 1.260E+12 0.000 8499.04 REV / 7.746E+11 0.280 16979.92 / CH3OCH2O2<=>CH3OCH2+O2 4.439E+19 -1.594 36239.96 REV / 2.000E+12 0.000 0.00 / CH3OCH2O2+CH2O<=>CH3OCH2O2H+HCO 1.000E+12 0.000 11659.89 REV / 6.482E+13 -0.849 9455.07 / CH3OCH2O2+CH3CHO<=>CH3OCH2O2H+CH3CO 2.800E+12 0.000 13599.90 REV / 1.000E+12 0.000 10000.00 / 2CH3OCH2O2<=>O2+2CH3OCH2O 2.210E+23 -4.500 0.00 REV / 0.000E+00 0.000 0.00 / CH3OCH2O2H<=>CH3OCH2O+OH 2.106E+22 -2.124 43830.07 REV / 2.000E+13 0.000 0.00 / CH3OCH2O<=>CH3O+CH2O 4.384E+19 -2.014 25190.01 REV / 1.000E+11 0.000 11900.10 / CH3OCH2O+O2<=>CH3OCHO+HO2 5.000E+10 0.000 500.00 REV / 1.086E+10 -0.020 46479.92 / CH3OCH2O<=>CH3OCHO+H 6.060E+12 0.056 8217.97 REV / 1.000E+13 0.000 7837.95 / CH3OCH2O2<=>CH2OCH2O2H 6.000E+10 0.000 21580.07 REV / 1.248E+12 -0.765 11119.98 / CH2OCH2O2H<=>OH+2CH2O 1.500E+13 0.000 20760.04 REV / 0.000E+00 0.000 0.00 / O2CH2OCH2O2H<=>CH2OCH2O2H+O2 1.924E+19 -1.622 36270.08 REV / 7.000E+11 0.000 0.00 / O2CH2OCH2O2H<=>HO2CH2OCHO+OH 4.000E+10 0.000 18580.07 REV / 5.041E+03 1.416 59640.06 / HO2CH2OCHO<=>OCH2OCHO+OH 2.000E+16 0.000 40500.00 REV / 1.000E+15 -0.800 0.00 / OCH2OCHO<=>CH2O+OCHO 2.898E+19 -2.201 31849.90 REV / 1.250E+11 0.000 11900.10 / OCH2OCHO<=>HOCH2OCO 1.000E+11 0.000 14000.00 REV / 1.568E+09 0.487 20669.93 / HOCH2OCO<=>HOCH2O+CO 2.238E+19 -2.021 19690.01 REV / 1.500E+11 0.000 4799.95 / HOCH2OCO<=>CH2OH+CO2 2.413E+17 -1.574 22119.98 REV / 1.500E+11 0.000 35719.89 / CH3OCHO<=>CH2OCHO+H 8.241E+19 -1.150 102500.00 REV / 1.000E+14 0.000 0.00 / CH3OCHO<=>CH3OCO+H 1.325E+19 -1.000 100099.90 REV / 1.000E+14 0.000 0.00 / CH3OCHO(+M)<=>CH3OH+CO(+M) 1.000E+14 0.000 62500.00 LOW / 6.143E+60 -12.070 75400.10 / TROE/ 0.78 8.28E+09 438.9 6.7E+08 / C2H6+CH3CO3<=>C2H5+CH3CO3H 1.700E+13 0.000 20460.09 REV / 1.450E+12 0.040 9460.09 / CH3CO3H<=>CH3CO2+OH 5.010E+14 0.000 40150.10 REV / 3.618E+07 1.761 1337.95 / HCCO+OH<=>H2+2CO 1.000E+14 0.000 0.00 REV / 0.000E+00 0.000 0.00 / C2H4+CH3O<=>C2H3+CH3OH 1.200E+11 0.000 6750.00 C2H4+CH3O2<=>C2H3+CH3O2H 8.590E+00 3.754 27131.93 C2H4+C2H5O2<=>C2H3+C2H5O2H 8.590E+00 3.754 27131.93 C2H4+CH3CO3<=>C2H3+CH3CO3H 8.590E+00 3.754 27131.93 C2H4+CH3O2<=>C2H4O1-2+CH3O 2.820E+12 0.000 17109.94 REV / 3.385E+13 -0.065 41659.89 / C2H4+C2H5O2<=>C2H4O1-2+C2H5O 2.820E+12 0.000 17109.94 REV / 7.638E+15 -0.916 42830.07 / C2H4+HO2<=>C2H4O1-2+OH 2.230E+12 0.000 17190.01 REV / 4.280E+14 -0.364 37500.00 / C2H5OH(+M)<=>CH2OH+CH3(+M) 2.000E+23 -1.680 96400.10 H2/2.00/ H2O/5.00/ CO/2.00/ CO2/3.00/ LOW / 3.110E+85 -18.840 113099.90 / TROE/ 0.5 550 825 6100 / C2H5OH(+M)<=>C2H5+OH(+M) 2.400E+23 -1.620 99539.91 H2/2.00/ H2O/5.00/ CO/2.00/ CO2/3.00/ LOW / 5.110E+85 -18.800 118799.95 / TROE/ 0.5 650 800 1E+15 / C2H5OH(+M)<=>C2H4+H2O(+M) 1.320E+05 2.520 60659.89 H2O/5.00/ LOW / 3.090E+55 -10.920 62640.06 / TROE/ 0.897 1E+10 1 5E+09 / C2H5OH(+M)<=>CH3CHO+H2(+M) 7.240E+11 0.095 91010.04 H2O/5.00/ LOW / 4.460E+87 -19.420 115599.90 / TROE/ 0.9 900 1100 3500 / C2H5OH+O2<=>P-C2H4OH+HO2 2.000E+13 0.000 52799.95 REV / 2.192E+10 0.278 443.12 / C2H5OH+O2<=>S-C2H4OH+HO2 1.500E+13 0.000 50150.10 REV / 1.946E+11 0.089 4879.06 / C2H5OH+OH<=>P-C2H4OH+H2O 1.810E+11 0.400 717.02 REV / 4.012E+08 0.920 17940.01 / C2H5OH+OH<=>S-C2H4OH+H2O 5.560E+10 0.500 -380.02 REV / 1.458E+09 0.831 23929.97 / C2H5OH+OH<=>C2H5O+H2O 1.500E+10 0.800 2533.94 REV / 7.320E+09 0.906 17210.09 / C2H5OH+H<=>P-C2H4OH+H2 1.880E+03 3.200 7150.10 REV / 3.930E-01 3.826 9483.99 / C2H5OH+H<=>S-C2H4OH+H2 1.790E+05 2.530 3419.93 REV / 4.429E+02 2.967 12840.11 / C2H5OH+H<=>C2H5O+H2 5.360E+04 2.530 4405.11 REV / 2.467E+03 2.742 4188.10 / C2H5OH+HO2<=>P-C2H4OH+H2O2 2.379E+04 2.550 16489.96 REV / 2.877E+03 2.481 2826.96 / C2H5OH+HO2<=>S-C2H4OH+H2O2 6.000E+12 0.000 16000.00 REV / 8.589E+12 -0.258 9418.98 / C2H5OH+HO2<=>C2H5O+H2O2 2.500E+12 0.000 24000.00 REV / 6.658E+13 -0.483 7782.03 / C2H5OH+CH3O2<=>P-C2H4OH+CH3O2H 1.230E+04 2.550 15750.00 REV / 2.894E+04 2.036 488.05 / C2H5OH+CH3O2<=>S-C2H4OH+CH3O2H 8.200E+03 2.550 10750.00 REV / 2.284E+05 1.847 2574.09 / C2H5OH+CH3O2<=>C2H5O+CH3O2H 2.500E+12 0.000 24000.00 REV / 1.295E+15 -0.927 6186.90 / C2H5OH+O<=>P-C2H4OH+OH 9.690E+02 3.230 4657.98 REV / 1.052E-01 3.837 5580.07 / C2H5OH+O<=>S-C2H4OH+OH 1.450E+05 2.470 875.96 REV / 1.862E+02 2.888 8884.08 / C2H5OH+O<=>C2H5O+OH 1.460E-03 4.730 1727.06 REV / 3.488E-05 4.924 97.99 / C2H5OH+CH3<=>P-C2H4OH+CH4 3.300E+02 3.300 12289.91 REV / 6.294E+01 3.480 16159.89 / C2H5OH+CH3<=>S-C2H4OH+CH4 1.993E+01 3.370 7634.08 REV / 4.498E+01 3.361 18590.11 / C2H5OH+CH3<=>C2H5O+CH4 2.035E+00 3.570 7721.08 REV / 8.545E+01 3.336 9043.98 / C2H5OH+C2H5<=>P-C2H4OH+C2H6 5.000E+10 0.000 13400.10 REV / 6.995E+10 0.000 26989.96 / C2H5OH+C2H5<=>S-C2H4OH+C2H6 5.000E+10 0.000 10400.10 REV / 6.995E+10 0.000 2.39 / P-C2H4OH<=>C2H4+OH 1.047E+25 -3.990 30390.06 REV / 4.170E+20 -2.840 1239.96 / S-C2H4OH+M<=>CH3CHO+H+M 1.000E+14 0.000 25000.00 REV / 2.742E+12 0.462 -469.89 / O2C2H4OH<=>P-C2H4OH+O2 3.900E+16 -1.000 30000.00 REV / 1.200E+11 0.000 -1099.90 / O2C2H4OH<=>OH+2CH2O 3.125E+09 0.000 18900.10 REV / 0.000E+00 0.000 0.00 / S-C2H4OH+O2<=>CH3CHO+HO2 3.810E+06 2.000 1641.01 REV / 2.190E+05 2.390 25039.91 / CH3COCH3(+M)<=>CH3CO+CH3(+M) 7.108E+21 -1.570 84679.97 LOW / 7.013E+89 -20.380 107200.05 / TROE/ 0.863 1E+10 416.4 3.29E+09 / CH3COCH3+OH<=>CH3COCH2+H2O 1.250E+05 2.483 445.03 REV / 8.620E+04 2.322 24710.09 / CH3COCH3+H<=>CH3COCH2+H2 9.800E+05 2.430 5159.89 REV / 6.374E+04 2.375 14530.11 / CH3COCH3+O<=>CH3COCH2+OH 5.130E+11 0.211 4890.06 REV / 1.732E+10 0.137 12849.90 / CH3COCH3+CH3<=>CH3COCH2+CH4 3.960E+11 0.000 9783.94 REV / 2.350E+13 -0.501 20690.01 / CH4+C2H5O2<=>CH3+C2H5O2H 1.810E+11 0.000 18479.92 REV / 2.237E+12 -0.694 -651.05 / CH3OH+C2H5O2<=>CH2OH+C2H5O2H 1.810E+12 0.000 13710.09 REV / 2.350E+14 -1.031 2407.98 / C2H5O2+HO2<=>C2H5O2H+O2 1.750E+10 0.000 -3275.10 REV / 3.763E+13 -0.792 33820.03 / C2H6+C2H5O2<=>C2H5+C2H5O2H 8.600E+00 3.760 17200.05 REV / 8.957E+00 3.302 1837.95 / C2H5O2H<=>C2H5O+OH 6.310E+14 0.000 42299.95 REV / 5.661E+08 1.033 -1705.07 / C2H4O2H<=>C2H5+O2 4.374E+47 -12.115 31020.08 REV / 1.814E+45 -11.500 14599.90 / C2H5+O2<=>C2H4O1-2+OH 1.626E+11 -0.310 6150.10 REV / 3.633E+13 -0.626 39840.11 / C2H5+O2<=>CH3CHO+OH 8.265E+02 2.410 5284.89 REV / 2.247E+03 2.301 65969.89 / C2H5O2<=>C2H4O2H 2.276E+39 -8.479 45169.93 REV / 1.203E+36 -8.130 27020.08 / C2H5O2<=>CH3CHO+OH 2.520E+41 -10.200 43710.09 REV / 1.502E+36 -9.345 69840.11 / C2H5O2<=>C2H4+HO2 1.815E+38 -8.450 37890.06 REV / 4.632E+32 -7.438 16700.05 / C2H5O2<=>C2H4O1-2+OH 4.000E+43 -10.460 45580.07 REV / 1.959E+40 -9.812 44710.09 / C2H4O2H<=>C2H4O1-2+OH 8.848E+30 -6.080 20659.89 REV / 8.199E+30 -5.781 37929.97 / C2H4O2H<=>C2H4+HO2 3.980E+34 -7.250 23250.00 REV / 1.922E+32 -6.587 20210.09 / C2H4O2H<=>CH3CHO+OH 1.188E+34 -9.020 29210.09 REV / 1.339E+32 -8.514 73479.92 / C2H4O1-2<=>CH3+HCO 3.630E+13 0.000 57200.05 REV / 1.006E+04 1.549 -2750.00 / C2H4O1-2<=>CH3CHO 7.407E+12 0.000 53799.95 REV / 9.013E+10 0.207 80799.95 / C2H4O1-2+OH<=>C2H3O1-2+H2O 1.780E+13 0.000 3609.94 REV / 1.347E+10 0.693 24739.96 / C2H4O1-2+H<=>C2H3O1-2+H2 8.000E+13 0.000 9679.97 REV / 5.710E+09 0.799 15919.93 / C2H4O1-2+HO2<=>C2H3O1-2+H2O2 1.130E+13 0.000 30429.97 REV / 4.666E+11 0.104 20669.93 / C2H4O1-2+CH3O2<=>C2H3O1-2+CH3O2H 1.130E+13 0.000 30429.97 REV / 9.078E+12 -0.341 19070.03 / C2H4O1-2+C2H5O2<=>C2H3O1-2+C2H5O2H 1.130E+13 0.000 30429.97 REV / 9.093E+12 -0.341 19080.07 / C2H4O1-2+CH3<=>C2H3O1-2+CH4 1.070E+12 0.000 11830.07 REV / 6.967E+10 0.353 19609.94 / C2H4O1-2+CH3O<=>C2H3O1-2+CH3OH 1.200E+11 0.000 6750.00 REV / 1.839E+08 0.586 13219.89 / C2H3O1-2<=>CH3CO 8.500E+14 0.000 14000.00 REV / 1.002E+14 0.041 48710.09 / C2H3O1-2<=>CH2CHO 1.000E+14 0.000 14000.00 REV / 1.245E+15 -0.375 44010.04 / CH3CHO+H<=>CH3CO+H2 2.370E+13 0.000 3641.97 REV / 1.639E+10 0.633 17599.90 / CH3CHO+O<=>CH3CO+OH 5.940E+12 0.000 1868.07 REV / 2.133E+09 0.614 14409.89 / CH3CHO+OH<=>CH3CO+H2O 3.370E+12 0.000 -619.02 REV / 2.472E+10 0.527 28229.92 / CH3CHO+O2<=>CH3CO+HO2 3.010E+13 0.000 39150.10 REV / 1.092E+11 0.285 -1587.95 / CH3CHO+CH3<=>CH3CO+CH4 7.080E-04 4.580 1966.06 REV / 4.468E-04 4.767 17460.09 / CH3CHO+HO2<=>CH3CO+H2O2 3.010E+12 0.000 11919.93 REV / 1.205E+12 -0.062 9876.91 / CH3O2+CH3CHO<=>CH3O2H+CH3CO 3.010E+12 0.000 11919.93 REV / 2.344E+13 -0.507 8282.03 / CH3CHO+CH3CO3<=>CH3CO+CH3CO3H 3.010E+12 0.000 11919.93 REV / 1.922E+12 -0.010 12650.10 / CH3CHO+OH<=>CH3+HOCHO 3.000E+15 -1.076 0.00 REV / 2.371E+16 -1.277 23750.00 / CH3CO+H<=>CH2CO+H2 2.000E+13 0.000 0.00 REV / 1.037E+13 0.201 60559.99 / CH3CO+O<=>CH2CO+OH 2.000E+13 0.000 0.00 REV / 5.381E+12 0.182 59140.06 / CH3CO+CH3<=>CH2CO+CH4 5.000E+13 0.000 0.00 REV / 2.364E+16 -0.245 62099.90 / CH3CO3<=>CH3CO+O2 6.863E+19 -1.949 38530.11 REV / 1.200E+11 0.000 -1099.90 / CH3CO3+HO2<=>CH3CO3H+O2 1.750E+10 0.000 -3275.10 REV / 3.080E+12 -0.294 38179.97 / H2O2+CH3CO3<=>HO2+CH3CO3H 2.410E+12 0.000 9935.95 REV / 3.845E+12 0.053 12710.09 / CH4+CH3CO3<=>CH3+CH3CO3H 1.810E+11 0.000 18479.92 REV / 1.831E+11 -0.196 3711.04 / CH2O+CH3CO3<=>HCO+CH3CO3H 1.990E+12 0.000 11659.89 REV / 1.085E+13 -0.356 13619.98 / CH3O2+CH2O<=>CH3O2H+HCO 1.990E+12 0.000 11659.89 REV / 1.323E+14 -0.853 9259.08 / CH4+CH3O2<=>CH3+CH3O2H 1.810E+11 0.000 18479.92 REV / 2.233E+12 -0.694 -655.11 / CH3OH+CH3O2<=>CH2OH+CH3O2H 1.810E+12 0.000 13710.09 REV / 2.346E+14 -1.031 2403.92 / CH3O2+HO2<=>CH3O2H+O2 2.470E+11 0.000 -1570.03 REV / 5.302E+14 -0.792 35520.08 / 2CH3O2<=>CH2O+CH3OH+O2 3.110E+14 -1.610 -1050.91 REV / 0.000E+00 0.000 0.00 / CH3O2+H<=>CH3O+OH 9.600E+13 0.000 0.00 REV / 1.720E+09 1.019 40780.11 / CH3O2+O<=>CH3O+O2 3.600E+13 0.000 0.00 REV / 2.229E+11 0.628 57520.08 / CH3O2+OH<=>CH3OH+O2 6.000E+13 0.000 0.00 REV / 1.536E+13 0.434 59159.89 / CH3O2H<=>CH3O+OH 6.310E+14 0.000 42299.95 REV / 2.514E+06 1.883 -2875.00 / S-CH2+M<=>T-CH2+M 1.000E+13 0.000 0.00 REV / 4.488E+12 -0.013 9020.08 / S-CH2+H<=>T-CH2+H 3.000E+13 0.000 0.00 REV / 1.346E+13 -0.013 9020.08 / S-CH2+O<=>CO+2H 3.000E+13 0.000 0.00 REV / 0.000E+00 0.000 0.00 / T-CH2+O<=>CO+2H 5.000E+13 0.000 0.00 REV / 0.000E+00 0.000 0.00 / H2+CH3O2<=>H+CH3O2H 1.500E+14 0.000 26030.11 REV / 1.688E+18 -1.140 8434.03 / H2+C2H5O2<=>H+C2H5O2H 1.500E+14 0.000 26030.11 REV / 1.691E+18 -1.140 8438.10 / C2H5+C2H3<=>2C2H4 6.859E+11 0.110 -4299.95 REV / 4.820E+14 0.000 71530.11 / C2H5+O<=>CH3CHO+H 1.100E+14 0.000 0.00 REV / 1.033E+17 -0.500 77419.93 / C2H5O2<=>C2H5+O2 1.312E+62 -14.784 49179.97 REV / 2.876E+56 -13.820 14619.98 / C2H5O2+CH2O<=>C2H5O2H+HCO 1.990E+12 0.000 11659.89 REV / 1.325E+14 -0.853 9262.91 / O2CHO<=>HCO+O2 9.959E+15 -1.126 41000.00 REV / 1.200E+11 0.000 -1099.90 / CH2O+O2CHO<=>HCO+HO2CHO 1.990E+12 0.000 11659.89 REV / 3.908E+14 -0.909 11809.99 / HO2CHO<=>OCHO+OH 5.010E+14 0.000 40150.10 REV / 1.000E+13 0.000 0.00 / OCHO+M<=>H+CO2+M 5.318E+14 -0.353 17580.07 REV / 7.500E+13 0.000 29000.00 / CH2O+CO<=>2HCO 9.186E+13 0.370 73039.91 REV / 1.800E+13 0.000 0.00 / 2HCO<=>H2+2CO 3.000E+12 0.000 0.00 REV / 0.000E+00 0.000 0.00 / HOCH2O<=>CH2O+OH 2.056E+21 -2.336 25729.92 REV / 4.500E+15 -1.100 0.00 / HOCH2O<=>HOCHO+H 1.000E+14 0.000 14900.10 REV / 1.123E+15 -0.295 11500.00 / HOCHO<=>CO+H2O 2.450E+12 0.000 60469.89 REV / 2.255E+03 2.093 52890.06 / HOCHO<=>CO2+H2 2.950E+09 0.000 48520.08 REV / 6.772E+05 1.008 51469.89 / HOCHO<=>HCO+OH 3.471E+22 -1.542 110700.05 REV / 1.000E+14 0.000 0.00 / HOCHO+O2<=>OCHO+HO2 4.101E+12 -0.308 59880.02 REV / 3.500E+10 0.000 -3275.10 / HOCHO+OH<=>H2O+CO2+H 2.620E+06 2.060 916.11 REV / 0.000E+00 0.000 0.00 / HOCHO+OH<=>H2O+CO+OH 1.850E+07 1.510 -962.00 REV / 0.000E+00 0.000 0.00 / HOCHO+H=>H2+CO2+H 4.240E+06 2.100 4868.07 HOCHO+H<=>H2+CO+OH 6.030E+13 -0.350 2988.05 REV / 0.000E+00 0.000 0.00 / HOCHO+CH3<=>CH4+CO+OH 3.900E-07 5.800 2200.05 REV / 0.000E+00 0.000 0.00 / HOCHO+HO2<=>OCHO+H2O2 2.549E+12 0.040 34469.89 REV / 2.400E+12 0.000 10000.00 / HOCHO+HO2=>H2O2+CO+OH 1.000E+12 0.000 11919.93 HOCHO+O=>CO+2OH 1.770E+18 -1.900 2974.90 HOCHO+HCO<=>CH2O+OCHO 8.584E+11 0.040 26750.00 REV / 5.600E+12 0.000 13599.90 / CH2O+CH3O<=>CH3OH+HCO 6.620E+11 0.000 2293.98 REV / 8.393E+10 0.074 17710.09 / CH3O+CH3<=>CH2O+CH4 1.200E+13 0.000 0.00 REV / 6.749E+13 0.218 82809.99 / CH2OH+HO2<=>HOCH2O+OH 1.000E+13 0.000 0.00 REV / 8.169E+13 -0.024 33469.89 / OCH2O2H<=>CH2O+HO2 1.278E+18 -1.800 10460.09 REV / 1.500E+11 0.000 11900.10 / OCH2O2H<=>HOCH2O2 3.000E+11 0.000 8599.90 REV / 4.241E+08 0.950 26200.05 / HOCH2O2+HO2<=>HOCH2O2H+O2 3.500E+10 0.000 -3275.10 REV / 1.046E+14 -0.840 34869.98 / HOCH2O2H<=>HOCH2O+OH 1.023E+21 -1.920 42489.96 REV / 1.000E+13 0.000 0.00 / H2O2+OH<=>H2O+HO2 2.000E+12 0.000 427.10 REV / 3.665E+10 0.589 31320.03 / DUPLICATE H2O2+OH<=>H2O+HO2 1.700E+18 0.000 29409.89 REV / 3.115E+16 0.589 60299.95 / DUPLICATE HCO+HO2<=>CO2+H+OH 3.000E+13 0.000 0.00 REV / 0.000E+00 0.000 0.00 / !#==========================================================================# !# 2-METHYLFURAN SUBMECHANISM # !#==========================================================================# !************************************************************! ! UNIMOLECULAR INITIATION ! ! SOMERS ET AL.PCCP 2014, 16, 5349-5367 ! !************************************************************! MF2=P23DE1O-T 9.541E+11 0.411 71420 PLOG / 1.00E-02 2.174E+72 -17.14 105418.0 / PLOG / 1.00E-01 2.768E+63 -14.37 102515.0 / PLOG / 1.00E+00 3.814E+43 -8.58 91137.50 / PLOG / 2.50E+00 1.096E+36 -6.41 86542.80 / PLOG / 1.00E+01 1.984E+26 -3.60 80450.40 / PLOG / 1.00E+02 1.950E+16 -0.74 74027.10 / P23DE1O-T = C4H6-1+CO 1.177E+12 0.395 44833.6 ! CH3CO+C3H3 1.518E+25 -2.48 78734.3 ! CH2CO+P-C3H4 5.456E+09 1.098 69285 PLOG / 1.00E-02 9.561E+85 -21.57 106694.0 /!RRKM CHEMRATE 900-2000 K PLOG / 1.00E-01 2.048E+76 -18.47 104322.0 /!RRKM CHEMRATE 900-2000 K PLOG / 1.00E+00 2.688E+62 -14.22 98759.40 /!RRKM CHEMRATE 900-2000 K PLOG / 2.50E+00 1.396E+56 -12.33 95815.20 /!RRKM CHEMRATE 900-2000 K PLOG / 1.00E+01 2.646E+46 -9.44 90900.10 /!RRKM CHEMRATE 900-2000 K PLOG / 1.00E+02 1.016E+31 -4.93 82324.00 /!RRKM CHEMRATE 900-2000 K MF2=MF2ACAR5 2.26E+10 0.99 64556.18 PLOG / 1.00E-02 5.118E+66 -15.39 97801.1 / PLOG / 1.00E-01 1.251E+57 -12.47 93814.9 / PLOG / 1.00E+00 4.108E+38 -7.10 82916.3 / PLOG / 2.50E+00 9.129E+31 -5.19 78799.4 / PLOG / 1.00E+01 4.490E+23 -2.80 73548.5 / PLOG / 1.00E+02 3.406E+15 -0.48 68304.7 / MF2ACAR5 = P-C3H4+CH2CO 8.54E+12 0.68 31558.72 ! MF22J+H 3.37E+15 -0.01 87487.9 !HIGH PRESSURE LIMIT USED IN CHEMRATE PLOG / 1.00E-02 2.886E+92 -22.81 127594.0 /!RRKM CHEMRATE 900-2000 K PLOG / 1.00E-01 1.064E+87 -20.85 128912.0 /!RRKM CHEMRATE 900-2000 K PLOG / 1.00E+00 1.416E+65 -14.34 117910.0 /!RRKM CHEMRATE 900-2000 K PLOG / 2.50E+00 2.149E+55 -11.48 112302.0 /!RRKM CHEMRATE 900-2000 K PLOG / 1.00E+01 1.629E+41 -7.39 103833.0 /!RRKM CHEMRATE 900-2000 K PLOG / 1.00E+02 1.970E+24 -2.53 93216.6 /!RRKM CHEMRATE 900-2000 K MF2(+M) = MF25J+H(+M) 4.5240E+016 -0.292 1.2050E+05 ! LOW / 2.6740E+113 -26.280 1.4748E+05 / ! TROE / 3.2957E-02 1.6377E+01 1.7413E+13 8.9813E+03 / ! MF2 <=> MF25J+H 1.0 1.0 1.0 PLOG / 1.000E-003 5.640E+057 -13.55 132983. / !FIT FROM: 800-2250 K ERROR IN FIT: 4% PLOG / 1.000E-002 3.810E+064 -15.11 139269. / !FIT FROM: 800-2250 K ERROR IN FIT: 4% PLOG / 1.000E+000 7.280E+062 -13.82 146114. / !FIT FROM: 800-2250 K ERROR IN FIT: 9% PLOG / 2.000E+000 7.830E+058 -12.61 144478. / !FIT FROM: 800-2250 K ERROR IN FIT: 11% PLOG / 1.000E+001 8.420E+048 -9.64 139528. / !FIT FROM: 800-2250 K ERROR IN FIT: 14% PLOG / 2.000E+001 2.190E+045 -8.59 137582. / !FIT FROM: 800-2250 K ERROR IN FIT: 15% PLOG / 5.000E+001 9.070E+041 -7.60 135689. / !FIT FROM: 800-2250 K ERROR IN FIT: 15% PLOG / 1.000E+002 2.550E+040 -7.15 134805. / !FIT FROM: 800-2250 K ERROR IN FIT: 15% MF2 <=> MF24J+H 1.0 1.0 1.0 PLOG / 1.000E-003 7.870E+057 -13.61 132999. / !FIT FROM: 800-2250 K ERROR IN FIT: 4% PLOG / 1.000E-002 5.260E+064 -15.17 139278. / !FIT FROM: 800-2250 K ERROR IN FIT: 4% PLOG / 1.000E+000 1.050E+063 -13.88 146136. / !FIT FROM: 800-2250 K ERROR IN FIT: 9% PLOG / 2.000E+000 1.130E+059 -12.67 144501. / !FIT FROM: 800-2250 K ERROR IN FIT: 11% PLOG / 1.000E+001 1.230E+049 -9.70 139552. / !FIT FROM: 800-2250 K ERROR IN FIT: 14% PLOG / 2.000E+001 3.190E+045 -8.65 137606. / !FIT FROM: 800-2250 K ERROR IN FIT: 15% PLOG / 5.000E+001 1.320E+042 -7.66 135713. / !FIT FROM: 800-2250 K ERROR IN FIT: 15% PLOG / 1.000E+002 3.700E+040 -7.21 134829. / !FIT FROM: 800-2250 K ERROR IN FIT: 15% MF2 <=> MF23J+H 1.0 1.0 1.0 PLOG / 1.000E-003 6.980E+057 -13.60 133148. / !FIT FROM: 800-2250 K ERROR IN FIT: 4% PLOG / 1.000E-002 4.310E+064 -15.15 139373. / !FIT FROM: 800-2250 K ERROR IN FIT: 4% PLOG / 1.000E+000 1.500E+063 -13.93 146384. / !FIT FROM: 800-2250 K ERROR IN FIT: 9% PLOG / 2.000E+000 1.700E+059 -12.73 144768. / !FIT FROM: 800-2250 K ERROR IN FIT: 11% PLOG / 1.000E+001 1.910E+049 -9.77 139839. / !FIT FROM: 800-2250 K ERROR IN FIT: 14% PLOG / 2.000E+001 4.970E+045 -8.71 137895. / !FIT FROM: 800-2250 K ERROR IN FIT: 15% PLOG / 5.000E+001 2.040E+042 -7.72 136002. / !FIT FROM: 800-2250 K ERROR IN FIT: 15% PLOG / 1.000E+002 5.700E+040 -7.27 135117. / !FIT FROM: 800-2250 K ERROR IN FIT: 15% !*******************************************************************************! ! BIMOLECULAR INITIATIONS ! !*******************************************************************************! MF2+O2=MF22J+HO2 1.60E+02 3.34 34700.0 !CBS-QB3!HHC MF2+O2=MF25J+HO2 1.00E+13 0.0 71242.3 !EXGAS RULE AND WITH OOH =2.94KCAL.MOL-1 USED IN THE MODEL !*******************************************************************************! ! PROPAGATIONS ! !*******************************************************************************! MF2+H=MF22J+H2 10.72E+04 2.730 3547.15 !SOMERS ET AL.2014 PCCP2014, 16, 5349-5367 MF2+O=MF22J+OH 1.75E+11 0.700 5900.0 !AS DMF/2 MF2+OH=MF22J+H2O 1.02E+04 3.133 2155.9 !AS DMF/2 0.51E+04 3.133 2155.9 !AS DMF/2 MF2+HO2=MF22J+H2O2 1.98E+00 3.780 12335.00 !AS DMF/2 9.90E-01 3.780 12335.00 !AS DMF/2 1.98E+00 3.78E+00 1.2335E+04 MF2+CH3=MF22J+CH4 1.21E-02 4.290 4479.15 !SOMERS ET AL.2014 PCCP2014, 16, 5349-5367 MF2+A-C3H5=MF22J+C3H6 6.86E-01 3.852 14370.0 !MF2+ C3H5!CBSQ-B3 MF2+C5H5=MF22J+C5H6 6.86E-01 3.852 14370.0 !MF2+ C3H5! MF2+I-C4H5=MF22J+C4H6 6.86E-01 3.852 14370.0 !MF2+ C3H5! MF2+I-C4H3=MF22J+C4H4 6.86E-01 3.852 14370.0 !MF2+ C3H5! MF2+A1CH2=MF22J+A1CH3 6.86E-01 3.852 14370.0 !MF2+ C3H5! MF2+A1-=MF22J+A1 2.21E+00 3.500 4690.0 !AS DMF/2 MF2+A1O=MF22J+A1OH 10.86E+12 0.00 20923.0 !AS DMF/2 MF2+N-C4H5=MF22J+C4H6 1.60E+12 0.000 15100.0 !AS DMF/2! MF2+C2H3=MF22J+C2H4 2.21E+00 3.500 4690.0 !AS DMF/2! MF2+C2H5=MF22J+C2H6 2.20E+00 3.500 6600.0 !AS DMF/2! MF2+HCO=MF22J+CH2O 1.08E+07 1.90 17000.0 !AS DMF/2! MF2+CH2OH=MF22J+CH3OH 6.029E+01 2.95 12000.0 !AS DMF/2! MF2+CH3O=MF22J+CH3OH 8.993E+01 2.95 12000.0 !AS DMF/2! !MF2+CH3O2=MF22J+CH3O2H 2E+11 0.00 17100.0 !AS DMF/2! 4.97E+11 0.00 17100.0 !AS DMF/2! MF2+CH3O2 = MF22J+CH3O2H 9.90E-01 3.780 12335.00 ! 6.60E-01 3.780 12335.00 MF2+H=MF25J+H2 3.64E+08 1.79 21100.0 !CBS-QB3 DAVIS AND SARATHY JPCA 2013 MF2+OH=MF25J+H2O 3.06E+03 3.04 6300.0 !CBS-QB3 DAVIS AND SARATHY JPCA 2013 MF2+CH3=MF25J+CH4 1.54E+02 3.20 16686.52 !SOMERS ET AL.2014 PCCP2014, 16, 5349-5367 MF2+O=MF25J+OH 0.60E11 0.70 15960.0 !AS FURAN/2 MF2+H = MF23J+H2 1.53E+08 1.86 19208.27 ! MF2+OH = MF23J+H2O 5.50E+02 3.33 8795.41 ! MF2+CH3 = MF23J+CH4 1.04E+02 3.18 16442.09 ! MF2+O2 = MF23J+HO2 1E+13 0.0 70.88E3 ! MF2+H = MF24J+H2 1.37E+08 1.88 19275.84 ! MF2+OH = MF24J+H2O 5.50E+02 3.33 8795.41 ! MF2+CH3 = MF24J+CH4 1.31E+02 3.19 16565.30 ! MF2+O2 = MF24J+HO2 1E+13 0.0 70.88E3 ! !******************************! !DECOMPOSITION OF FUEL RADICALS! !******************************! !REF: SOMERS ET AL.PCCP 2014, 16, 5349-5367 MF22J = P34DE1O2J-C1 1.38E+13 0.30 40697.86 ! MF25J = P13DE1O4J 1.023E+14 0.0 2.69E+04 ! MF23J = P23DE1O4J 1.1E+13 0.306 31.215E+3 MF24J = P34DE2O5J 1.1E+13 0.306 31.215E+3 P13DE1O4J = P-C3H4+HCCO 3.48E+12 0.85 3.13E+04 ! H+P134TE1O = P13DE1O4J 4.24E+11 0.51 1230 ! P13DE1O4J+O2 = P3E25O5J+O 3.810E+017 -1.360 5580.0 P13DE1O4J+HO2 = P3E25O5J+OH 2.000E+013 0.000 0.0 CH2CO+C3H3 = P34DE2O5J 9.45E+02 2.67 6850 ! CH3+CHCCHCO = P34DE2O5J 2.59E+07 1.44E+00 1.01E+04 P23DE1O4J = CO+CHCCHCH3 1.28E+13 0.69 2.50E+04 ! P134TE1O(+M)=HCCO+C3H3(+M) 1.121E+20 -1.0502 79878.3 !SOMERS ET AL. 2013 LOW / 5.7040E+091 -21.120 9.7970E+04 / TROE / 3.3917E-01 9.0369E+00 9.0890E+02 4.9938E+03 / !***************************! !REACTIONS OF MF22J + HO2! !***************************! !REF: CBS-QB3 !************************************* !HIGH-PRESSURE LIMITING RATE CONSTANTS !************************************* !OOH ADDITION ON METHYL !MF22J+HO2=HOOCCY(C*CC*CO) 4.8E+02 2.80 -9750 !HOOCCY(C*CC*CO)=MF22OJ+OH 4.2E+11 1.27 41100 !OOH ADDITION ON C3 !MF22J+HO2=C*CY(CC(Q)C*CO) 3.0E+12 0.00 0.0 !C*CY(CC(Q)C*CO)=C*CY(CC(OJ)C*CO)+OH 1.6E+12 1.07 42000 !OOH ADDITION ON C5 !MF22J+HO2=C*Y(CC*CC(OOH)O) 2.0E+12 0.00 0.0 !C*Y(CC*CC(OOH)O)=C*CY(CC*CC(OJ)O)+OH 9.7E+13 0.73 41500 !************************************* !CHEMKIN PLOG FORMAT PRESSURE-DEPENDENT (ATM) !************************************* HO2+MF22J=HOOCCY(C*CC*CO) 1.0E+19 -1.90 -300. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 3% ERR PLOG / 0.01 1.06E+31 -7.285 -6817. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 65% ERR PLOG / 0.1 1.77E+36 -8.403 -1976. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 59% ERR PLOG / 1.0 3.72E+39 -8.969 2274. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 47% ERR PLOG / 10. 2.43E+39 -8.540 4803. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 31% ERR PLOG / 100. 8.04E+34 -6.913 4883. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 15% ERR HO2+MF22J=MF22OJ+OH 2.6E+29 -4.30 22200. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 37% ERR PLOG / 0.01 9.7E+16 -1.18 200. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 7% ERR PLOG / 0.1 5.8E+21 -2.50 4000. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 13% ERR PLOG / 1.0 2.7E+28 -4.33 9600. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 19% ERR PLOG / 10. 1.4E+35 -6.15 16000. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 20% ERR PLOG / 100. 5.2E+38 -7.06 21200. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 17% ERR HOOCCY(C*CC*CO)=MF22OJ+OH 1.3E+22 -1.86 45900. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 4% ERR PLOG / 0.01 4.8E+43 -9.92 44600. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 62% ERR PLOG / 0.1 4.8E+46 -10.40 48500. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 53% ERR PLOG / 1.0 3.3E+47 -10.30 51500. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 39% ERR PLOG / 10. 1.2E+45 -9.20 52800. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 24% ERR PLOG / 100. 8.9E+38 -7.12 51900. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 11% ERR !OOH ADDITION ON C3: HO2+MF22J=C*Y(CC(OOH)C*CO) 1.9E+15 -1.02 -2500. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 4% ERR PLOG / 0.01 1.3E+29 -6.74 -6700. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 33% ERR PLOG / 0.1 1.0E+34 -7.76 -1900. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 28% ERR PLOG / 1.0 6.3E+36 -8.18 2100. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 18% ERR PLOG / 10. 4.5E+35 -7.49 4000. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 10% ERR PLOG / 100. 1.1E+30 -5.58 3200. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 7% ERR HO2+MF22J=C*CY(CC(OJ)C*CO)+OH 1.1E+31 -4.94 29400. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 22% ERR PLOG / 0.01 1.5E+22 -2.63 12900. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 3% ERR PLOG / 0.1 3.3E+23 -3.01 13900. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 1% ERR PLOG / 1.0 6.3E+27 -4.19 17300. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 5% ERR PLOG / 10. 5.1E+34 -6.09 23200. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 11% ERR PLOG / 100. 4.2E+39 -7.39 28800. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 14% ERR C*Y(CC(OOH)C*CO)=C*CY(CC(OJ)C*CO)+OH 2.46E+20 -1.377 45655. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 4% ERR PLOG / 0.01 6.9E+13 -1.35 33200. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 23% ERR PLOG / 0.1 1.8E+17 -2.01 35100. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 24% ERR PLOG / 1.0 6.2E+23 -3.54 39800. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 25% ERR PLOG / 10. 2.6E+30 -5.05 45500. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 20% ERR PLOG / 100. 8.4E+31 -5.12 48800. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 11% ERR !OOH ADDITION ON C5: HO2+MF22J=C*Y(CC*CC(OOH)O) 2.4E+21 -2.80 -300. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 6% ERR PLOG / 0.01 7.6E+46 -12.01 300. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 50% ERR PLOG / 0.1 1.3E+48 -11.99 3300. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 41% ERR PLOG / 1.0 5.7E+47 -11.52 5600. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 31% ERR PLOG / 10.0 8.0E+44 -10.34 6500. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 19% ERR PLOG / 100. 9.9E+38 -8.32 5700. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 9% ERR HO2+MF22J=C*CY(CC*CC(OJ)O)+OH 1.2E+35 -6.03 25400. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 27% ERR PLOG / 0.01 8.8E+19 -2.17 1800. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 12% ERR PLOG / 0.1 9.9E+24 -3.56 5900. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 18% ERR PLOG / 1.0 3.1E+31 -5.34 11400. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 24% ERR PLOG / 10.0 1.3E+38 -7.14 17700. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 25% ERR PLOG / 100. 2.2E+42 -8.24 23100. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 20% ERR C*Y(CC*CC(OOH)O)=C*CY(CC*CC(OJ)O)+OH 1.8E+26 -2.97 46900. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 6% ERR PLOG / 0.01 8.7E+39 -8.88 40900. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 56% ERR PLOG / 0.1 1.1E+44 -9.68 45200. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 50% ERR PLOG / 1.0 4.8E+46 -10.05 49100. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 39% ERR PLOG / 10.0 3.7E+46 -9.65 51600. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 26% ERR PLOG / 100. 5.2E+42 -8.19 52100. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 13% ERR !*******************************! !REACTIONS OF MF22J + CH3O2! !*******************************! !ADDITION ON METHYL: AS HO2+MF22J CH3O2+MF22J=MF22OJ+CH3O 2.6E+29 -4.30 22200. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 37% ERR PLOG / 0.01 9.7E+16 -1.18 200. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 7% ERR PLOG / 0.1 5.8E+21 -2.50 4000. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 13% ERR PLOG / 1.0 2.7E+28 -4.33 9600. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 19% ERR PLOG / 10. 1.4E+35 -6.15 16000. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 20% ERR PLOG / 100. 5.2E+38 -7.06 21200. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 17% ERR !ADDITION ON C3:AS HO2+MF22J CH3O2+MF22J=C*CY(CC(OJ)C*CO)+CH3O 1.1E+31 -4.94 29400. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 22% ERR PLOG / 0.01 1.5E+22 -2.63 12900. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 3% ERR PLOG / 0.1 3.3E+23 -3.01 13900. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 1% ERR PLOG / 1.0 6.3E+27 -4.19 17300. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 5% ERR PLOG / 10. 5.1E+34 -6.09 23200. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 11% ERR PLOG / 100. 4.2E+39 -7.39 28800. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 14% ERR !ADDITION ON C5:AS HO2+MF22J CH3O2+MF22J=C*CY(CC*CC(OJ)O)+CH3O 1.2E+35 -6.03 25400. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 27% ERR PLOG / 0.01 8.8E+19 -2.17 1800. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 12% ERR PLOG / 0.1 9.9E+24 -3.56 5900. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 18% ERR PLOG / 1.0 3.1E+31 -5.34 11400. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 24% ERR PLOG / 10.0 1.3E+38 -7.14 17700. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 25% ERR PLOG / 100. 2.2E+42 -8.24 23100. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 20% ERR !*******************************! !REACTIONS OF MF22J + O2 ! !*******************************! !REF: CBS-QB3 !*********************************************** !HIGH-PRESSURE LIMITING RATE CONSTANTS !*********************************************** !MF22J+O2=MF22OOJ 1.3E+05 2.07 1400 !MF22OOJ=SP(COO)C(CJVO) 1.3E+09 0.90 22600 !SP(COO)C(CJVO)=F2OJ+CH2O 3.6E+12 0.22 14000 !MF22OOJ=OH+F2CHO 2.1E+05 2.30 34100 !************************************* !CHEMKIN PLOG FORMAT PRESSURE-DEPENDENT (ATM) !************************************* MF22J+O2 <=> MF22OOJ 1.5E+15 -0.93 5700. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 2% ERR PLOG / 0.01 7.1E+01 0.91 -11200. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 20% ERR PLOG / 0.1 1.2E+06 0.02 -8400. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 22% ERR PLOG / 1.0 4.6E+11 -1.22 -4250. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 23% ERR PLOG / 10.0 2.6E+17 -2.50 758. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 21% ERR PLOG / 100. 8.5E+20 -3.13 5000. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 14% ERR !MF22OOJ => MF22J+O2 2.9E+17 -1.03 20800. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 2% ERR !PLOG / 0.01 1.2E+04 0.83 3800. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 20% ERR !PLOG / 0.1 2.1E+08 -0.06 6600. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 22% ERR !PLOG / 1.0 7.9E+13 -1.30 10800. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 23% ERR !PLOG / 10. 4.5E+19 -2.58 15800. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 21% ERR !PLOG / 100. 1.5E+23 -3.21 20100. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 13% ERR MF22J+O2 <=> OH+F2CHO 3.1E+24 -3.69 35400. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 14% ERR PLOG / 0.01 3.7E+11 -0.10 23000. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 0% ERR PLOG / 0.1 3.8E+11 -0.11 23000. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 0% ERR PLOG / 1.0 4.4E+11 -0.13 23000. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 0% ERR PLOG / 10. 1.8E+12 -0.30 23500. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 1% ERR PLOG / 100. 2.9E+15 -1.18 26000. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 6% ERR MF22J+O2 <=> SP(COO)C(CJVO) 1.1E+27 -4.69 26200. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 13% ERR PLOG / 0.01 2.9E-03 1.77 -4150. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 15% ERR PLOG / 0.1 1.4E+00 1.30 -2800. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 14% ERR PLOG / 1.0 1.4E+06 -0.08 1300. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 13% ERR PLOG / 10. 1.4E+15 -2.26 8300. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 11% ERR PLOG / 100. 8.6E+24 -4.64 17100. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 12% ERR MF22J+O2 <=> F2OJ+CH2O 2.7E+34 -6.79 36800. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 33% ERR PLOG / 0.01 3.8E+11 -0.43 12000. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 1% ERR PLOG / 0.1 5.3E+11 -0.47 12100. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 1% ERR PLOG / 1.0 6.0E+12 -0.76 12900. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 3% ERR PLOG / 10. 7.6E+16 -1.90 16100. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 10% ERR PLOG / 100. 2.6E+25 -4.25 23400. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 21% ERR MF22OOJ <=> OH+F2CHO 1.3E+15 -0.68 3800. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 4% ERR PLOG / 0.01 8.5E-03 2.43 26100. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 16% ERR PLOG / 0.1 8.7E-02 2.42 26200. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 16% ERR PLOG / 1.0 1.1E+00 2.40 26200. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 16% ERR PLOG / 10. 7.0E+01 2.17 26900. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 17% ERR PLOG / 100. 4.0E+06 1.13 29900. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 16% ERR MF22OOJ <=> SP(COO)C(CJVO) 5.2E+16 -1.44 25600. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 3% ERR PLOG / 0.01 1.6E+11 -3.47 8700. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 12% ERR PLOG / 0.1 4.4E+14 -3.86 10100. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 13% ERR PLOG / 1.0 3.0E+19 -4.60 13900. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 17% ERR PLOG / 10. 4.8E+23 -5.11 19100. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 18% ERR PLOG / 100. 1.1E+26 -5.09 24200. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 16% ERR MF22OOJ <=> F2OJ+CH2O 9.7E+23 -3.50 37700. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 19% ERR PLOG / 0.01 4.4E+00 1.29 13600. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 15% ERR PLOG / 0.1 9.4E+01 1.20 13900. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 16% ERR PLOG / 1.0 1.2E+05 0.62 15500. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 17% ERR PLOG / 10. 1.2E+12 -1.03 20600. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 19% ERR PLOG / 100. 2.9E+21 -3.31 28700. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 22% ERR SP(COO)C(CJVO) <=> OH+F2CHO 1.5E+23 -3.17 38500. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 9% ERR PLOG / 0.01 1.4E-02 2.18 18900. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 21% ERR PLOG / 0.1 1.4E-01 2.18 18900. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 21% ERR PLOG / 1.0 1.9E+00 2.14 19000. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 21% ERR PLOG / 10.0 2.1E+02 1.85 19800. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 20% ERR PLOG / 100. 3.3E+08 0.42 24000. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 13% ERR SP(COO)C(CJVO) <=> F2OJ+CH2O 1.6E+15 -0.60 15000. ! HHC; 06-27-16; 1.0E+04 ATM AR; 500-2500K; 2% ERR PLOG / 0.01 3.7E+03 0.96 4600. / ! HHC; 06-27-16; 1.0E-02 ATM AR; 500-2500K; 13% ERR PLOG / 0.1 5.2E+04 0.92 4700. / ! HHC; 06-27-16; 1.0E-01 ATM AR; 500-2500K; 13% ERR PLOG / 1.0 5.0E+06 0.65 5500. / ! HHC; 06-27-16; 1.0E+00 ATM AR; 500-2500K; 12% ERR PLOG / 10. 6.1E+10 -0.20 8100. / ! HHC; 06-27-16; 1.0E+01 ATM AR; 500-2500K; 11% ERR PLOG / 100. 1.3E+16 -1.37 12300. / ! HHC; 06-27-16; 1.0E+02 ATM AR; 500-2500K; 9% ERR MF22OOJ+H=MF22OJ+OH 3.80E14 -0.19 1.89E3 !DA SILVA J CHEM THEORY COMPUT 2009 MF22OOJ+H=MF22J+HO2 1.96E4 2.47 1.43E3 !DA SILVA J CHEM THEORY COMPUT 2009 MF22OJ=F2CHO+H 1.2E+09 1.44 17300.0 !CBS-QB3!HHC! MF22OJ=F2J+CH2O 2.9E+14 0.14 31900.0 !CBS-QB3!HHC! MF22OJ=OHCCY(CC*CCJO) 4.3E+08 1.22 16700.0 !CBS-QB3!HHC! OHCCY(CC*CCJO)=FURAN+HCO 9.1E+12 0.22 21700.0 !CBS-QB3!HHC! OHCCY(CC*CCJO)=OHCC*CC*COJ 8.7E+10 0.57 19500.0 !CBS-QB3!HHC! MF22OJ+H=F2CHO+H2 1.330E+13 0.000 0.00 !K. NARAYANASWAMY, G. BLANQUART, H. PITSCH 2010 CNF 157 MF22OJ+O=F2CHO+OH 6.670E+12 0.000 0.00 !K. NARAYANASWAMY, G. BLANQUART, H. PITSCH 2010 CNF 157 MF22OJ+OH=F2CHO+H2O 3.330E+12 0.000 0.00 !K. NARAYANASWAMY, G. BLANQUART, H. PITSCH 2010 CNF 157 MF22OJ+O2=F2CHO+HO2 6.00E+10 0.000 1600.0 !CH3C6H4CH2O+O2=HO2+CH3C6H4CHO F2OJ=B2E14O1J 9.50E+12 0.26 4.09E+04 !SOMMER ET AL.2013 CO+CHCHCHO=B2E14O1J 6.81E+04 2.34 1.94E+03 !SOMMER ET AL.2013 C*CY(CC(OJ)C*CO)=CHCHCHO+CH2CO 2.22E+64 -14.352 71914.7808 !AS MF25OJ!HIGH UNCERTAINTY CAN BE EXPECTED !P3E25O1J=C*CY(CC*CC(OJ)O) 1.00E+11 0.21 30000.0 !GAO ET AL. COMPUT. PHYS. COMMUN. 203 (2016) 212-225 OHCC*CC*COJ=>CH2CHO+C2H2+CO 1.14E+06 1.65 29650.0 !ESTIMATED MF22J+O=F2CHO+H 2.11E+14 0.0 0.0 !ANALOGY TO R1C6H7O+O=MF2-CHO+H MF22J+O=F2J+CH2O 1.19E+14 0.0 0.0 !ANALOGY TO R1C6H7O+O=MF25J+CH2O C*CY(CC*CC(OJ)O)= C2H2+HCO+CH2CO 5.0E+13 0.0 16491 !!! FROM C*CCC(C)OJ MTHF2 MECH TRIPATHI 2016 !*********************! !REACTIONS OF MF25J ! !*********************! MF25J+O2=MF25OJ+O 2.60E+13 0.000 6100.0 !C6H4CH3+O2=OC6H4CH3+O! MF25J+O=MF25OJ 1.00E+14 0.000 0.0 !C6H4CH3+O=OC6H4CH3 ! MF25J+HO2=MF25OJ+OH 5.00E+12 0.0 0.0 !AS A1-+HO2!DA COSTA ET AL. 2003 MF25J+CH3O2=MF25OJ+CH3O 5.00E+12 0.0 0.0 !MF25J+HO2/2 MF25OJ=P3E25O5J 2.22E+64 -14.352 71914.7808 !RATE CONSTANTS AS CBS-QB3 R1C6H7O=R2C6H7O! PLOG/ 0.009869 4.66E+59 -13.87 57769.8912/ PLOG/ 0.09869 1.51E+67 -15.697 66523.5072/ PLOG/ 0.9869 2.26E+70 -16.301 72612.288/ PLOG/ 9.869 2.22E+64 -14.352 71914.7808/ !************************************************************! ! OH ADDITION ON MF2 ! !************************************************************! !REF: SOMERS ET AL.2013-2014 !(HTTP://C3.NUIGALWAY.IE/25DIMETHYLFURAN.HTML) !ON C2 POSITION: MF2+OH=MF22OH3J 0.5525E+04 2.45 -7.251E+03 !!!!1.105E+04 2.45 -7.251E+03 F2OH+CH3=MF22OH3J 2.99E+04 2.34 6911.35 MF22OH3J=P3E1O4OH2J 2.43E+12 0.25 22810.6 P3E1O4OH2J=P14O3J 4.27E+07 1.49 2.91E+04 HCO+MVK=P14O3J 1.07E+03 2.80 4.43E+03 H+P3E25O=P14O3J 4.24E+11 0.51 1230 H+P3E25O=P3E1O4OH2J 4.24E+11 0.51 3000 CH3+B2E14O1J=P3E25O 1E+13 0.0 0.0 H+P3E25O1J=P3E25O 1E+14 0.0 0.0 H+P3E25O5J=P3E25O 1E+14 0.0 0.0 P3E25O+H=P3E25O1J+H2 9.80E+05 2.43 5.16E+03 P3E25O+OH=P3E25O1J+H2O 1.25E+05 2.483 4.45E+02 P3E25O+HO2=P3E25O1J+H2O2 1.70E+13 0 2.05E+04 P3E25O+CH3=P3E25O1J+CH4 3.96E+11 0 9.78E+03 P3E25O+O2=P3E25O1J+HO2 6.04E+13 0 5.35E+04 P3E25O+O=P3E25O1J+OH 5.14E+11 0.211 4.89E+03 P3E25O+CH3O2=P3E25O1J+CH3O2H 1.70E+13 0 2.05E+04 CH2CO+CHCHCHO=P3E25O1J 9.45E+02 2.67 6850 P3E25O1J=P3E15O1J 8.84E+44 -9.263 38106.5472 P3E15O1J=CO+CH2CHCHCHO 1.11E+11 0.64 7440.08 P3E25O+H=P3E25O5J+H2 1.340E+013 0.000 3300.0 P3E25O+O=P3E25O5J+OH 5.940E+012 0.000 1868.0 P3E25O+OH=P3E25O5J+H2O 9.240E+006 1.500 -962.0 P3E25O+O2=P3E25O5J+HO2 1.005E+013 0.000 40700.0 P3E25O+HO2=P3E25O5J+H2O2 3.010E+012 0.000 11920.0 P3E25O+CH3=P3E25O5J+CH4 2.608E+006 1.780 5911.0 P3E25O+C2H3=P3E25O5J+C2H4 1.740E+012 0.000 8440.0 P3E25O+CH3O=P3E25O5J+CH3OH 1.000E+012 0.000 3300.0 P3E25O+CH3O2=P3E25O5J+CH3O2H 3.010E+012 0.000 11920.0 CO+MVJK-P=P3E25O5J 6.81E+04 2.34 1.94E+03 P3E25O+H=MVK+HCO 4.24E+11 0.51 1230 P3E25O+H=C2H3CHO+CH3CO 4.24E+11 0.51 1230 !ON C5 POSITION: MF2+OH=MF25OH4J 0.5525E+004 2.45 -7.251E+03 MF25OH4J=P4E2O5OH3J 2.43E+12 0.25 22810.6 P4E2O5OH3J=P25O4J 4.27E+07 1.49 2.91E+04 CH3CO+C2H3CHO=P25O4J 1.07E+03 2.80 4.43E+03 H+P3E25O=P25O4J 4.24E+11 0.51 1230 H+P3E25O=P4E2O5OH3J 4.24E+11 0.51 3000 !REACTIONS OF F2OH H+F2OJ=F2OH 1E+14 0.0 0.0 F2OH=B23DE1O4OH 4.93E+11 0.659 68712.0 PLOG / 0.009869 8.95E+104 -26.53 121102. / PLOG / 0.09869 1.60E+95 -23.40 120513 / PLOG / 0.9869 8.62E+72 -16.85 108602/ PLOG / 4.9345 1.38E+53 -11.15 96254/ PLOG / 9.869 6.02E+44 -8.76 90805/ PLOG / 98.69 1.46E+23 -2.6 76274/ B23DE1O4OH=CHCCH2OH+CO 4.15E+11 0.48793 4.41E+04 C3H3+OH=CHCCH2OH 5E+13 0.0 0.0 F2OH+O2=F2OJ+HO2 1.0E+13 0.0 38800.0 F2OH+H=F2OJ+H2 1.2E+14 0.0 12400.0 F2OH+O=F2OJ+OH 1.3E+13 0.0 2900.0 F2OH+OH=F2OJ+H2O 1.4E+8 1.4 -960.0 F2OH+HO2=F2OJ+H2O2 1.0E+12 0.0 10000.0 F2OH+CH3=F2OJ+CH4 1.8E+11 0.0 7700.0 F2OH+H=CO+C3H5O 1.34E+36 -6.42 20568.19 MF2+OH = MF24OH5J 2.26E+05 2.14 -1.9E+03 !!!!DAVIS MF24OH5J = P3E1O2OH4J 2.43E+12 0.25 22810.6 ! P3E1O2OH4J = P3E1O2OJ 4.27E+07 1.49E+00 2.91E+04 ! MF2+OH = MF23OH2J 2.97E+05 2.09 -3.2E+03 !!!!DAVIS MF24OH5J = P4E2O3OH5J 2.43E+12 0.25 22810.6 ! P4E2O3OH5J = P4E2O3OJ 4.27E+07 1.49E+00 2.91E+04 ! !************************************************************! ! H ADDITION ON MF2 ! SOMERS ET AL.PCCP 2014, 16, 5349-5367 ! !************************************************************! !****************** !ON C2 POSITION: !****************** MF2+H=MF22H 2.10E+08 1.57 1796.43 PLOG / 0.01 9.42E+64 -16.86 22008.58 / PLOG / 0.1 4.08E+65 -16.74 23377.60 / PLOG / 1 1.91E+39 -8.86 8695.83 / PLOG / 2.5 1.53E+38 -8.43 8247.02 / PLOG / 10 6.02E+43 -9.88 11915.51 / PLOG / 100 2.32E+61 -14.59 24262.99 / MF2+H=P3E1O2J-C1 1.0 1.0 1.0 PLOG / 0.01 2.70E+78 -20.34 33227.97 / PLOG / 0.1 6.04E+77 -19.70 36450.58 / PLOG / 1 1.25E+55 -12.72 27382.98 / PLOG / 2.5 3.26E+53 -12.08 28627.27 / PLOG / 10 6.16E+44 -9.38 25899.03 / PLOG / 100 3.31E+30 -5.02 21526.27 / MF2+H=P3E1O2J-C2 1.0 1.0 1.0 PLOG / 0.01 1.39E+75 -19.25 30502.93 / PLOG / 0.1 6.80E+76 -19.31 34923.51 / PLOG / 1 6.02E+54 -12.51 26305.37 / PLOG / 2.5 9.25E+49 -10.96 25363.79 / PLOG / 10 9.05E+41 -8.47 22964.34 / PLOG / 100 1.32E+29 -4.53 19322.81 / MF2+H=P3E1O2J-C3 1.0 1.0 1.0 PLOG / 0.01 2.78E+68 -17.43 23706.10 / PLOG / 0.1 2.14E+73 -18.47 28937.10 / PLOG / 1 6.73E+58 -13.83 24721.91 / PLOG / 2.5 2.87E+55 -12.69 24562.58 / PLOG / 10 1.01E+51 -11.17 24849.92 / PLOG / 100 1.98E+39 -7.45 23482.84 / MF2+H=P3E1O2J-C4 1.0 1.0 1.0 PLOG / 0.01 4.29E+67 -17.15 23481.66 / PLOG / 0.1 1.30E+72 -18.06 28630.20 / PLOG / 1 2.15E+58 -13.63 24825.32 / PLOG / 2.5 2.21E+55 -12.60 24916.67 / PLOG / 10 9.14E+50 -11.10 25254.71 / PLOG / 100 9.96E+38 -7.30 23685.79 / MF2+H=P3E1O2J-T1 1.0 1.0 1.0 PLOG / 0.01 7.53E+72 -18.62 26476.13 / PLOG / 0.1 1.17E+77 -19.39 32693.69 / PLOG / 1 7.07E+58 -13.68 26971.70 / PLOG / 2.5 4.14E+51 -11.46 24430.90 / PLOG / 10 1.98E+45 -9.45 23413.87 / PLOG / 100 3.59E+38 -7.20 24843.44 / MF2+H=P4E1O3J-C1 1.0 1.0 1.0 PLOG / 0.01 3.01E+70 -18.18 32181.40 / PLOG / 0.1 1.20E+91 -23.67 48985.57 / PLOG / 1 1.58E+77 -19.09 48486.41 / PLOG / 2.5 4.57E+69 -16.73 46963.65 / PLOG / 10 4.01E+51 -11.33 39795.26 / PLOG / 100 4.54E+48 -10.01 48245.16 / MF2+H=P4E1O3J-C2 1.0 1.0 1.0 PLOG / 0.01 9.09E+78 -20.71 37094.77 / PLOG / 0.1 6.30E+92 -24.28 49387.75 / PLOG / 1 1.90E+73 -18.04 45934.19 / PLOG / 2.5 1.94E+69 -16.70 46392.52 / PLOG / 10 7.29E+58 -13.45 44651.37 / PLOG / 100 5.86E+13 -0.26 23754.04 / MF2+H=FURAN+CH3 1.0 1.0 1.0 PLOG / 0.01 5.93E+17 -1.13 10160.32 / PLOG / 0.1 6.31E+15 -0.49 10818.32 / PLOG / 1 6.25E+15 -0.44 12156.46 / PLOG / 2.5 6.28E+15 -0.43 12614.13 / PLOG / 10 7.55E+15 -0.43 13614.49 / PLOG / 100 2.47E+21 -1.92 19574.53 / MF2+H=C4H71-1+CO 1.0 1.0 1.0 PLOG / 0.01 3.28E+24 -3.07 13756.34 / PLOG / 0.1 1.22E+31 -4.83 20365.12 / PLOG / 1 3.52E+33 -5.39 25716.56 / PLOG / 2.5 6.30E+31 -4.83 26504.07 / PLOG / 10 1.69E+27 -3.43 27005.57 / PLOG / 100 1.27E+17 -0.43 26869.30 / MF22H=FURAN+CH3 9.23E+12 0.38 31471.29 MF22H=P3E1O2J-C1 3.85E+13 -0.09 24275.64 P3E1O2J-C1=P3E1O2J-C2 2.61E+11 0.58 5385.31 P3E1O2J-C2=P2E1O1J 2.49E+03 2.59 24315.38 !LOWER ENERGY PATHWAY MF22H=P3E1O2J-C3 3.85E+13 -0.09 21865.16 P3E1O2J-C3=P3E1O2J-C4 2.33E+12 0.26 8787.40 P3E1O2J-C4=P2E1O1J 3.77E+05 2.03 26707.97 P2E1O1J=CO+C4H71-1 1.19E+15 0.26 25938.92 !FORMATION OF 1,3-BUTADIENE P3E1O2J-C1=P3E1O2J-T1 9.21E+10 0.53 7618.92 P3E1O2J-T1=P4E1O3J-C1 2.50E-04 4.79 30940.70 P4E1O3J-C1=P4E1O3J-C2 2.18E+10 0.50 1482.45 P4E1O3J-C1=C4H6+HCO 2.67E+10 1.20 31783.28 !****************** !ON C5 POSITION !****************** MF2+H=MF25H 1.17E+09 1.48 924.05 PLOG / 0.01 4.76E+68 -17.25 26291.74 / PLOG / 0.1 9.15E+51 -12.17 18070.79 / PLOG / 1 9.18E+32 -6.58 6260.09 / PLOG / 2.5 5.44E+32 -6.47 5801.62 / PLOG / 10 2.88E+39 -8.30 9788.10 / PLOG / 100 1.09E+60 -13.93 23556.58 / MF2+H=P4E2O3J-C1 1.0 1.0 1.0 PLOG / 0.01 2.33E+68 -16.69 25473.84 / PLOG / 0.1 9.96E+60 -14.22 24241.65 / PLOG / 1 2.28E+51 -11.16 21670.45 / PLOG / 2.5 6.26E+48 -10.32 21475.51 / PLOG / 10 6.08E+44 -8.99 21592.60 / PLOG / 100 5.60E+37 -6.72 22140.27 / MF2+H=P4E2O3J-C2 1.0 1.0 1.0 PLOG / 0.01 1.17E+72 -17.75 29766.85 / PLOG / 0.1 3.88E+62 -14.68 27047.62 / PLOG / 1 1.83E+53 -11.69 24763.79 / PLOG / 2.5 5.42E+51 -11.14 25266.56 / PLOG / 10 9.73E+47 -9.89 25627.15 / PLOG / 100 1.39E+41 -7.65 26453.47 / MF2+H=P3E2O1J-C1 1.0 1.0 1.0 PLOG / 0.01 5.30E+58 -14.38 24545.94 / PLOG / 0.1 2.52E+58 -13.88 27695.56 / PLOG / 1 1.07E+56 -12.76 31267.26 / PLOG / 2.5 3.18E+57 -13.02 34452.27 / PLOG / 10 1.27E+55 -12.07 37351.64 / PLOG / 100 1.53E+40 -7.38 37071.36 / MF2+H=P3E2O1J-C2 1.0 1.0 1.0 PLOG / 0.01 2.97E+55 -13.40 21398.75 / PLOG / 0.1 9.84E+56 -13.41 25743.74 / PLOG / 1 1.13E+55 -12.43 29559.91 / PLOG / 2.5 5.76E+55 -12.48 32225.93 / PLOG / 10 5.12E+54 -11.91 36035.43 / PLOG / 100 4.91E+40 -7.48 36344.08 / MF2+H=CH2CHCHCO+CH3 1.0 1.0 1.0 PLOG / 0.01 1.07E+39 -6.67 30845.72 / PLOG / 0.1 1.50E+47 -8.88 38568.11 / PLOG / 1 5.03E+47 -8.89 42758.18 / PLOG / 2.5 8.28E+44 -8.04 42836.80 / PLOG / 10 6.18E+36 -5.65 40636.95 / PLOG / 100 1.44E+32 -4.18 44350.81 / MF2+H=C4H71-3+CO 1.0 1.0 1.0 PLOG / 0.01 1.07E+47 -9.58 29916.83 / PLOG / 0.1 1.48E+51 -10.63 36021.61 / PLOG / 1 5.31E+47 -9.49 38642.73 / PLOG / 2.5 1.28E+43 -8.11 37934.26 / PLOG / 10 4.80E+41 -7.57 41808.79 / PLOG / 100 7.91E+39 -6.79 51713.95 / MF25H=P4E2O3J-C1 1.52E+12 0.31 21722.08 P4E2O3J-C1 = CH3+CH2CHCHCO 6.01E+14 0.16 50808.73 !CO+C3H3+CH3 5.65E15 0.00 81700 !AS ACETONE/2!SATO AND HIDAKA 2000 P34DE2O-T+H=>CH2CO+C3H3+H2 1.15E07 2.00 5000 !AS ACETONE/2!2000SAT/HID291-311 P34DE2O-T+OH=>CH2CO+C3H3+H2O 1.00E13 0.00 3000 !AS ACETONE/2!2000SAT/HID291-311 P34DE2O-T+O=>CH2CO+C3H3+OH 14.03 3.71 2562 !AS ACETONE/2!2006HOU/LI13163-13171 P34DE2O-T+CH3=>CH2CO+C3H3+CH4 4750E+00 2.50 8400 !AS ACETONE/2!2000SAT/HID291-311 P34DE2O-T+HO2=>CH2CO+C3H3+H2O2 0.60E12 0.0 17000 !AS ACETONE/2! !*************************! !REACTIONS OF F2CHO ! !*************************! F2CHO=FURAN+CO 3.77E+12 0.87 88195.91 !CBS-QB3!SOMERS ET AL. 2013 H+F2CJO=F2CHO 1.00E+14 0.000 0.0 !ESTIMATED F2CHO+H=F2CJO+H2 4.00E+13 0.000 3200.0 !AS CH3C6H4CHO+H=CH3C6H4CO+H2 F2CHO+O=F2CJO+OH 6.00E+12 0.000 1800.0 !AS CH3C6H4CHO+O=CH3C6H4CO+OH F2CHO+OH=F2CJO+H2O 7.80E+12 0.000 0.0 !AS CH3C6H4CHO+OH=CH3C6H4CO+H2O F2CHO+HO2=F2CJO+H2O2 3.00E+12 0.000 11000.0 !AS CH3C6H4CHO+HO2=CH3C6H4CO+H2O2 F2CHO+CH3=F2CJO+CH4 2.00E-06 5.600 1500.0 !AS CH3C6H4CHO+CH3=CH3C6H4CO+CH4 F2CHO+CH3O2=F2CJO+CH3O2H 3.01E+12 0.000 11920.0 !AS MF2-CHO+CH3O2=MF2-CO+CH3O2H F2CHO+O2=F2CJO+HO2 7.0E+11 0.0 37360.0 !EXGAS RULE! F2CHO+C2H5=F2CJO+C2H6 1.3E+12 0.00 7500.0 !AS C6H5CHO! F2CHO+A-C3H5=F2CJO+C3H6 1.3E+12 0.00 11500.0 !AS C6H5CHO! F2CHO+I-C4H5=F2CJO+C4H6 1.3E+12 0.00 11500.0 !AS C6H5CHO! F2CHO+N-C4H5=F2CJO+C4H6 1.3E+12 0.00 7500.0 !AS C6H5CHO! F2CHO+C5H5=F2CJO+C5H6 1.3E+11 0.00 11500.0 !AS C6H5CHO! F2CHO+A1CH2=F2CJO+A1CH3 1.3E+11 0.0 11500.0 !AS C6H5CHO! F2CHO+A1O=F2CJO+A1OH 1.3E+11 0.0 11500.0 !AS C6H5CHO! F2CHO+A1-=F2CJO+A1 1.3E+11 0.0 11500.0 !AS C6H5CHO! F2CJO=F2J+CO 4.00E+14 0.000 29500.0 !CH3C6H4CO=C6H4CH3+CO F2CJO+O2=>CO+CHCHCHO+CO2 3.00E+10 0.000 2870.0 !AS MF2-CO+O2 F2CJO+HO2=>F2J+CO2+OH 2.00E+13 0.000 0.0 !AS MF2-CO+HO2 F2CHO<=>P23DE15O 4.93E+11 0.659 68712.0 !CHCCH2CHO+CO 8.3E+11 0.48793 4.41E+04 !CHCCH2CHO 2E+13 0.0 0.0 !A-C3H4+CO 4.15E+11 0.48793 4.41E+04 !CO+C2H2+CH2CHO 2.85E+67 -14.870 49399.0 !CBS-QB3!AS MF2 PLOG/ 0.009869 1.34E+32 -5.24 1.70E+04/ PLOG/ 0.09869 7.21E+41 -7.93 2.48E+04/ PLOG/ 0.9869 1.72E+53 -11.04 3.50E+04/ PLOG/ 9.869 2.85E+67 -14.87 4.94E+04/ F2CHO+H<=>CH2CHCHCO+HCO 1.34E+36 -6.42 20568.19 !S-C3H5+2CO 1.34E+36 -6.42 20568.19 !CO+C2H2+N-C3H7 1.43E+67 -1.49E+01 4.94E+04 !AS MF2 PLOG/ 0.009869 6.70E+31 -5.24 17004.8/ PLOG/ 0.09869 3.61E+41 -7.93 2.48E+04/ PLOG/ 0.9869 8.60E+52 -11.04 3.50E+04/ PLOG/ 9.869 1.43E+67 -14.87 4.94E+04/ E2F+H=HCO+C5H8 1.43E+67 -1.49E+01 4.94E+04 !AS MF2 PLOG/ 0.009869 6.70E+31 -5.24 17004.8/ PLOG/ 0.09869 3.61E+41 -7.93 2.48E+04/ PLOG/ 0.9869 8.60E+52 -11.04 3.50E+04/ PLOG/ 9.869 1.43E+67 -14.87 4.94E+04/ E2F+OH=C3H5O+C2H3CHO 3.975E+12 0.000 -665.0 !AS MF2+OH E2F+OH=HCO+C2H5COC2H3 3.975E+12 0.000 -665.0 !AS MF2+OH E2F+H=E2F2J-A+H2 4.67E+04 2.7 3434 !AS MF2*2/3 E2F+O=E2F2J-A+OH 1.17E+11 0.7 5900 !AS MF2*2/3 E2F+OH=E2F2J-A+H2O 3.40E+03 3.133 2155.9 !AS MF2*2/3 E2F+HO2=E2F2J-A+H2O2 6.33E+03 2.6 13900 !AS MF2*2/3 E2F+CH3=E2F2J-A+CH4 2.33E+01 3.364 7083.6 !AS MF2*2/3 E2F+C2H3=E2F2J-A+C2H4 1.47E+00 3.5 4690 !AS MF2*2/3 E2F+C2H5=E2F2J-A+C2H6 1.47E+00 3.5 6600 !AS MF2*2/3 E2F+A-C3H5=E2F2J-A+C3H6 4.57E-01 3.852 14370 !AS MF2*2/3 E2F+HCO=E2F2J-A+CH2O 7.20E+06 1.9 17000 !AS MF2*2/3 E2F+CH2OH=E2F2J-A+CH3OH 4.02E+01 2.95 12000 !AS MF2*2/3 E2F+CH3O=E2F2J-A+CH3OH 6.00E+01 2.95 12000 !AS MF2*2/3 E2F+CH3O2=E2F2J-A+CH3O2H 1.33E+12 0 17100 !AS MF2*2/3 E2F+O2=E2F2J-A+HO2 5.60E+12 0.0 36300.0 !AS MF2*2/3 E2F+O=>OH+F2J+C2H4 5.10E+13 0 7850 !EXGAS RULE E2F+H=>H2+F2J+C2H4 2.90E+07 2 7700 !EXGAS RULE E2F+OH=>H2O+F2J+C2H4 2.70E+06 2 450 !EXGAS RULE E2F+HO2=>H2O2+F2J+C2H4 6.00E+11 0 17000 !EXGAS RULE E2F+CH3=>CH4+F2J+C2H4 3.00E-01 4 8200 !EXGAS RULE E2F+HCO=>CH2O+F2J+C2H4 1.00E+05 2.5 18500 !EXGAS RULE E2F+C2H5=>C2H6+F2J+C2H4 3.00E+11 0 13500 !EXGAS RULE !!!!CHECK E2F2J-A=C5H6CHO 2.05E+13 0.238 40156.0 !AS MF22J=P34DE1O2J-C1 C5H6CHO=C5H7CO 5.70E+10 1.000 28700.0 !AS P34DE1O2J-C1=P24DE1O1J C5H7CO=>CO+C2H2+S-C3H5 1.30E+14 0.000 22390.0 !AS P24DE1O1J=CO+N-C4H5 E2F2J-A+HO2=>F2CHO+CH3+OH 9.64E+12 0.0 0.0 !AS R2MEF+HO2 E2F2J-A+CH3O2=>F2CHO+CH3+CH3O 9.64E+12 0.0 0.0 !AS R2MEF+CH3O2 !******************************! !REACTIONS OF MVK (MVK)! !******************************! !UNIMOLECULAR INITIATIONS: MJVK+H=MVK 1.00E+14 0.00 0.0 !ESTIMATED MVJK-P+H=MVK 1.00E+14 0.00 0.0 !ESTIMATED MVJK-S+H=MVK 1.00E+14 0.00 0.0 !ESTIMATED C2H3+CH3CO=MVK 1.81E+13 0.00 0.00E+00 !ESTIMATED!AS C2H3+HCO RECOMBINATION C2H3CO+CH3=MVK 1.81E+13 0.00 0.00E+00 !ESTIMATED!AS CH3+HCO RECOMBINATION !H AND OH ADDITIONS: MVK+H=CH3CHCOCH3 1.32E+13 0.00 1.56E+03 !H ADDITION ON SECONDARY C!EXGAS! !CH3CHCO+CH3=CH3CHCOCH3 1.76E+04 2.480 6130.0 !U. BURKE ET AL. / COMBUSTION AND FLAME 168 (2016) 296–309 !THERE IN BASE CH3CHCOCH3+HO2=CH3OCHCOCH3+OH 4.000E+12 0.269 -687.5 !U. BURKE ET AL. / COMBUSTION AND FLAME 168 (2016) 296–309 CH3CHCOCH3+CH3O2=CH3OCHCOCH3+CH3O 3.000E+12 0.269 -687.5 !U. BURKE ET AL. / COMBUSTION AND FLAME 168 (2016) 296–309 CH3CHCOCH3+O2=CH3O2CHCOCH3 5.2305E+14 -0.816 -536.5 !U. BURKE ET AL. / COMBUSTION AND FLAME 168 (2016) 296–309 CH3CO+CH3CHO=CH3OCHCOCH3 1.000E+11 0.000 11900.0 !U. BURKE ET AL. / COMBUSTION AND FLAME 168 (2016) 296–309 CH3O2CHCOCH3=HO2+MVK 6.859E+09 1.130 30100.0 !U. BURKE ET AL. / COMBUSTION AND FLAME 168 (2016) 296–309 MVK+H=CH2CH2COCH3 1.32E+13 0.00 3.26E+03 !H ADDITION ON TERTIARY C!EXGAS! !C2H4+CH3CO=CH2CH2COCH3 1.280E+002 2.890 6728.4 !U. BURKE ET AL. / COMBUSTION AND FLAME 168 (2016) 296–309 !! THERE IN BASE CH2CH2COCH3+HO2=OCH2CH2COCH3+OH 4.000E+12 0.269 -687.5 !U. BURKE ET AL. / COMBUSTION AND FLAME 168 (2016) 296–309 CH2CH2COCH3+CH3O2=OCH2CH2COCH3+CH3O 3.000E+12 0.269 -687.5 !U. BURKE ET AL. / COMBUSTION AND FLAME 168 (2016) 296–309 CH2CH2COCH3+O2=O2CH2CH2COCH3 6.865E+016 -1.627 198.7 !U. BURKE ET AL. / COMBUSTION AND FLAME 168 (2016) 296–309 CH2O+CH3COCH2=OCH2CH2COCH3 6.250E+10 0.000 11900.0 !U. BURKE ET AL. / COMBUSTION AND FLAME 168 (2016) 296–309 !CH2CO+CH3=CH3COCH2 1.760E+004 2.480 6130.0 !U. BURKE ET AL. / COMBUSTION AND FLAME 168 (2016) 296–309 !! THERE IN BASE O2CH2CH2COCH3=MVK+HO2 6.802E+07 1.580 28500.0 !U. BURKE ET AL. / COMBUSTION AND FLAME 168 (2016) 296–309 MVK+H=C2H3CHO+CH3 1.20E+11 0.69 3.00E+03 !H ADDITION ON QUATERNARY C!EXGAS! MVK+OH=C2H3OH+CH3CO 1.37E+12 0.00 -1.04E+03 !OH ADDITION ON TERTIARY C!EXGAS! !H-ABSTRACTIONS: MVK+H=MJVK+H2 1.15E+07 2.00 5.00E+03 !AS ACETONE/2!2000SAT/HID291-311 MVK+OH=MJVK+H2O 3.326E+12 0.0 4.666E+03 !MEASURED BY J. BADRA ET AL. / COMBUSTION AND FLAME 161 (2014) 725–734 MVK+O=MJVK+OH 1.40E+01 3.71 2.56E+03 !AS ACETONE/2!2006HOU/LI13163-13171 MVK+CH3=MJVK+CH4 4.75E+03 2.50 8.40E+03 !AS ACETONE/2!2000SAT/HID291-311 MVK+HO2=MJVK+H2O2 6.00E+11 0.00 1.70E+04 !AS ACETONE/2! MVK+CH3O2=MJVK+CH3O2H 6.00E+11 0.00 1.70E+04 !AS ACETONE/2! MVK+O2=MJVK+HO2 2.10E+12 0.00 4.93E+04 !AS ACETONE/2! MVK+H=MVJK-P+H2 6.50E+05 2.53 1.22E+04 !AS C4H6/2 MVK+OH=MVJK-P+H2O 8.513E+12 0.0 4.666E+03 !MEASURED BY J. BADRA ET AL. / COMBUSTION AND FLAME 161 (2014) 725–734 MVK+O=MVJK-P+OH 7.55E+06 1.91 3.74E+03 !AS C4H6/2 MVK+CH3=MVJK-P+CH4 3.50E+13 0.00 1.85E+04 !AS C4H6/2 MVK+HO2=MVJK-P+H2O2 5.65E+14 0.00 3.04E+04 !AS C4H6/2 MVK+CH3O2=MVJK-P+CH3O2H 5.65E+14 0.00 3.04E+04 !AS C4H6/2 MVK+O2=MVJK-P+HO2 2.00E+13 0.00 6.15E+04 !AS C4H6/2 MVK+H=H2+MVJK-S 3.30E+05 2.53 9.20E+03 !AS C4H6/2 MVK+OH=H2O+MVJK-S 2.986E+13 0.0 4.666E+03 !MEASURED BY J. BADRA ET AL. / COMBUSTION AND FLAME 161 (2014) 725–734 MVK+O=OH+MVJK-S 3.75E+06 1.90 3.74E+03 !AS C4H6/2 MVK+HO2=H2O2+MVJK-S 0.54E+11 0.00 1.53E+04 !AS C4H6/2 MVK+CH3O2=CH3O2H+MVJK-S 0.54E+11 0.00 1.53E+04 !AS C4H6/2 MVK+CH3=CH4+MVJK-S 3.70E+13 0.00 1.55E+04 !AS C4H6/2 MVK+C2H3=C2H4+MVJK-S 2.50E+14 0.00 1.98E+04 !AS C4H6/2 MVK+C3H3=A-C3H4+MVJK-S 0.50E+13 0.00 1.95E+04 !AS C4H6/2 MVK+O2=HO2+MVJK-S 1.85E+13 0.00 5.42E+04 !AS C4H6/2 CO+S-C3H5=MVJK-P 3.23E+03 3.29 104500.0 !GAO ET AL. COMPUT. PHYS. COMMUN. 203 (2016) 212-225 C2H2+CH3CO=MVJK-P 5.32E+06 1.77 5310.0 !GAO ET AL. COMPUT. PHYS. COMMUN. 203 (2016) 212-225 CH2CO+C2H3=MJVK 4.63E+04 2.41 2840.0 !GAO ET AL. COMPUT. PHYS. COMMUN. 203 (2016) 212-225 CH3+CH2CCO=MVJK-S 1.89E+04 2.31 6030.0 !GAO ET AL. COMPUT. PHYS. COMMUN. 203 (2016) 212-225 MVJK-P=MJVK 3.80E+10 0.67 1.30E+04 !K.P. SOMERS ET AL. INT. J. CHEM. KINET. 2003, 35, 95-119. MVJK-S=MJVK 3.80E+10 0.67 3.41E+04 !K.P. SOMERS ET AL. INT. J. CHEM. KINET. 2003, 35, 95-119. MVJK-S=MVJK-P 3.56E+10 0.88 4.47E+04 !K.P. SOMERS ET AL. INT. J. CHEM. KINET. 2003, 35, 95-119. MVJK-P+O2=CH3(CO)CHO+HCO 1.70E+29 -5.312 6503.11 !ESTIMATED!BASED ON C2H3+O2 FROM KLIPPENSTEIN!CH3(CO)CHO: CC(=O)C=O HCO+CH3CO=CH3(CO)CHO 1.810E+13 0.000 0.00E+00 !ESTIMATED!AS C2H3CHO CH3(CO)CHO+H=>CH3CO+CO+H2 1.340E+13 0.000 3.300E+03 !ESTIMATED!AS C2H3CHO CH3(CO)CHO+O=>CH3CO+CO+OH 5.940E+12 0.000 1.868E+03 !ESTIMATED!AS C2H3CHO CH3(CO)CHO+OH=>CH3CO+CO+H2O 9.240E+06 1.500 -9.620E+02 !ESTIMATED!AS C2H3CHO CH3(CO)CHO+O2=>CH3CO+CO+HO2 1.005E+13 0.000 4.070E+04 !ESTIMATED!AS C2H3CHO CH3(CO)CHO+HO2=>CH3CO+CO+H2O2 3.010E+12 0.000 1.192E+04 !ESTIMATED!AS C2H3CHO CH3(CO)CHO+CH3=>CH3CO+CO+CH4 2.608E+06 1.780 5.911E+03 !ESTIMATED!AS C2H3CHO CH3(CO)CHO+C2H3=>CH3CO+CO+C2H4 1.740E+12 0.000 8.440E+03 !ESTIMATED!AS C2H3CHO CH3(CO)CHO+CH3O=>CH3CO+CO+CH3OH 1.000E+12 0.000 3.300E+03 !ESTIMATED!AS C2H3CHO CH3(CO)CHO+CH3O2=>CH3CO+CO+CH3O2H 3.010E+12 0.000 1.192E+04 !ESTIMATED!AS C2H3CHO MVJK-P+O2=>H+CO+CH3(CO)CHO 5.190E+015 -1.260 3312.6 !ESTIMATED!BASED ON C2H3+O2 FROM KLIPPENSTEIN! MVJK-P+O2=CH3(CO)C2H2-PO+O 7.00E+14 -0.611 5262.43 !ESTIMATED!BASED ON C2H3+O2 FROM KLIPPENSTEIN! CH3(CO)C2H2-PO: CC(=O)C=C-[O] MVJK-P+HO2=CH3(CO)C2H2-PO+OH 6.60E+012 0.000 0.0 !ESTIMATED!N-C4H5 MVJK-P+CH3O2=CH3(CO)C2H2-PO+CH3O 3.30E+012 0.000 0.0 !ESTIMATED!AS ABOVE/2 CH3(CO)C2H2-PO=>CO+CH2CO+CH3 1.81E09 0.985 28846.0 !BASED ON CH2CHCHCHO=S-C3H5CO!CBSQ-B3! MVJK-S+O2=>CH3CO+CO+CH2O 4.5E16 -1.39 1.0E3 !BASED ON I-C4H5+O2=CH2O+C2H3CO MVJK-S+HO2=>CH3CO+CH2CO+OH 6.600E+012 0.000 0.0 !BASED ON I-C4H5+O2=CH2O+C2H3CO MVJK-S+CH3O2=>CH3CO+CH2CO+CH3O 3.300E+012 0.000 0.0 !ESTIMATED!AS ABOVE/2 MJVK+HO2=>CH2O+OH+C2H3CO 2.410E+013 0.000 0.0 !BASED ON CH3COCH2+HO2<=>CH3COCH2O+OH !U. BURKE ET AL. / COMBUSTION AND FLAME 168 (2016) 296–309 MJVK+CH3O2=>CH2O+CH3O+C2H3CO 1.205E+013 0.000 0.0 !BASED ON CH3COCH2+HO2<=>CH3COCH2O+OH !U. BURKE ET AL. / COMBUSTION AND FLAME 168 (2016) 296–309 !******************************! !REACTIONS OF C2H5COC2H3 ! !******************************! C2H5COC2H3+H=C2H4+C3H5O 1.32E+13 0.00 3.26E+03 !H ADDITION ON TERTIARY C C2H5COC2H3+H=CH3CHCO+C2H5 1.32E+13 0.00 1.56E+03 !H ADDITION ON SECONDARY C C2H5COC2H3+H=C2H3CHO+C2H5 1.20E+11 0.69 3.00E+03 !H ADDITION ON QUATERNARY C C2H5COC2H3+OH=C2H3OH+C3H5O 1.37E+12 0.00 -1.04E+03 !OH ADDITION ON TERTIARY C C2H3CO+C2H5=C2H5COC2H3 3.13E+14 -0.50 0.00E+00 !DAMES ET AL. 2014 C2H3+C3H5O=C2H5COC2H3 3.13E+14 -0.50 0.00E+00 !DAMES ET AL. 2014 C2H5COC2H3=>CH2CO+C2H3+CH3 1.52E+24 -2.61 8.41E+04 !DAMES ET AL. 2014 C2H5COC2H3+H=>C2H4+C2H3CO+H2 9.50E+04 2.75 6.28E+03 !AS PROPANAL! VELOO ET AL. 2013 C2H5COC2H3+H=>C2H3+CH3CHCO+H2 1.30E+06 2.40 4.47E+03 !AS PROPANAL! VELOO ET AL. 2013 C2H5COC2H3+H=>C3H5O+C2H2+H2 6.50E+05 2.53 1.22E+04 !AS C4H6/2 C2H5COC2H3+OH=>C2H4+C2H3CO+H2O 5.25E+09 0.97 1.59E+03 !AS PROPANAL! VELOO ET AL. 2013 C2H5COC2H3+OH=>C2H3+CH3CHCO+H2O 4.68E+07 1.61 -3.50E+01 !AS PROPANAL! VELOO ET AL. 2013 C2H5COC2H3+OH=>C3H5O+C2H2+H2O 3.10E+06 2.00 3.40E+03 !AS C4H6/2 C2H5COC2H3+CH3=>C2H4+C2H3CO+CH4 4.50E-02 3.65 7.15E+03 !AS PROPANAL! VELOO ET AL. 2013 C2H5COC2H3+CH3=>C2H3+CH3CHCO+CH4 2.71E+04 2.26 7.29E+03 !AS PROPANAL! VELOO ET AL. 2013 C2H5COC2H3+CH3=>C3H5O+C2H2+CH4 3.50E+13 0.00 1.85E+04 !AS C4H6/2 C2H5COC2H3+HO2=>C2H4+C2H3CO+H2O2 8.50E+12 0.00 2.04E+04 !AS PROPANAL! VELOO ET AL. 2013 C2H5COC2H3+HO2=>C2H3+CH3CHCO+H2O2 5.60E+12 0.00 1.77E+04 !AS PROPANAL! VELOO ET AL. 2013 C2H5COC2H3+HO2=>C3H5O+C2H2+H2O2 5.65E+14 0.00 3.04E+04 !DAMES ET AL. 2014 C2H5COC2H3+O=>C2H4+C2H3CO+OH 9.50E+04 2.68 3.72E+03 !AS PROPANAL! VELOO ET AL. 2013 C2H5COC2H3+O=>C2H3+CH3CHCO+OH 4.77E+04 2.71 2.11E+03 !AS PROPANAL! VELOO ET AL. 2013 C2H5COC2H3+O=>C3H5O+C2H2+OH 7.55E+06 1.91 3.74E+03 !DAMES ET AL. 2014 C2H5COC2H3+O2=>C2H4+C2H3CO+HO2 4.00E+13 0.00 5.09E+04 !AS PROPANAL! VELOO ET AL. 2013 C2H5COC2H3+O2=>C2H3+CH3CHCO+HO2 4.00E+13 0.00 4.77E+04 !AS PROPANAL! VELOO ET AL. 2013 C2H5COC2H3+O2=>C3H5O+C2H2+HO2 2.00E+13 0.00 6.15E+04 !DAMES ET AL. 2014 !**********************************************************************! !**********************************************************************! !* PRIMARY MECHANISM OF THE OXIDATION OF FURAN *! !**********************************************************************! !**********************************************************************! !****************************************************! !* REACTIONS OF FURAN *! !****************************************************! !********************************** !**UNIMOLECULAR INITIATION !*RUPTURE OF C-C AND C-H !********************************** FURAN=CH2CCHCHO 2.3E12 0.416 70891.0 !HIGH PRESSURE FURAN=C2H2+CH2CO 1.82E14 0.534 86591.0 !HIGH PRESSURE !FURAN=CH2CCHCHO 6.04E58 -13.388 94.049E3 !PROF.FOURNET LOW PRESSURE 0.047 BAR !FURAN=C2H2+CH2CO 3.75E73 -17.412 113.325E3 !PROF.FOURNET LOW PRESSURE 0.047 BAR H+F2J=FURAN 1.00E14 0.000 0.0 !EST. H+F3J=FURAN 1.00E14 0.000 0.0 !EST. !DIELS-ALDER REACTION !FURAN+FURAN=BY(YEVO)13(COCV) 6.1E-01 3.08 26700.0 !HHC CBSQB3 !BY(YEVO)13(COCV)+O2=B(YEJVO)13(COCV)+HO2 9.9E+04 2.45 38000.0 !HHC CBSQB3 !********************************** !BIMOLECULAR INITIATION !********************************** FURAN+O2=F2J+HO2 2.00E13 0.000 70680.0 !A-I-3 SECONDARY A*2! FURAN+O2=F3J+HO2 2.00E13 0.000 70880.0 !A-I-3 SECONDARY A*2! !********************************** !H ADDITION !********************************** FURAN+H=C4H5O-2 2.60E13 0.000 3200.0 !AS C4H6+H=C4H71-4 FURAN+H=C4H5O-3 2.60E13 0.000 1560.0 !AS C4H6+H=C4H71-3 !********************************* !OH ADDITION !********************************* !REF: CALCULATION OF MOUSAVIPOUR ET AL. JPCA 2009, 113, 2838-2846 FURAN+OH=HCOCHCHCHOH 1.20E+15 -0.55 406.0 DUPLICATE FURAN+OH=HCOCHCHCHOH 5.60E+06 1.61 -430.0 !ASSUMING THE SAME PRODUCT AS ABOVE DUPLICATE FURAN+OH=F2OH+H 1.83E+06 1.43 13566 HCOCHCHCHOH=HCOCH2CHCHO 4.27E+07 1.49 2.91E+04 !AS H3E2O5OH5J=H25O3J HCO+C2H3CHO=HCOCH2CHCHO 1.07E+03 2.80 4.43E+03 !AS MVK+CH3CO=H25O3J H+HCOCHCHCHO=HCOCH2CHCHO 4.24E+11 0.51 1230 !AS H+P3E25O=P25O4J H+HCOCHCHCHO=HCOCHCHCHOH 4.24E+11 0.51 3000 !AS H+P3E25O=P4E2O5OH3J HCOCHCHCHOH+O2=HCOCHCHCHO+HO2 2.3E+0011 0.000 15200.0 ! OX 40 CN!EXGAS HCOCH2CHCHO+O2=HCOCHCHCHO+HO2 2.8E+0012 0.000 5000.0 ! OX 39 CW!EXGAS !REACTIONS OF HCOCHCHCHO: H+B2E14O1J=HCOCHCHCHO 1E+14 0.0 0.0 ! CO+C2H3CHO=HCOCHCHCHO 1.184E+05 2.37 72970.0 !GAO ET AL. COMPUT. PHYS. COMMUN. 203 (2016) 212-225 HCOCHCHCHO+H=B2E14O1J+H2 2.68E+13 0 3300 !AS P3E25O X 2 BECAUSE OF SYMMETRY HCOCHCHCHO+O=B2E14O1J+OH 1.19E+13 0 1868 !AS P3E25O X 2 BECAUSE OF SYMMETRY HCOCHCHCHO+OH=B2E14O1J+H2O 1.85E+07 1.5 -962 !AS P3E25O X 2 BECAUSE OF SYMMETRY HCOCHCHCHO+O2=B2E14O1J+HO2 2.01E+13 0 40700 !AS P3E25O X 2 BECAUSE OF SYMMETRY HCOCHCHCHO+HO2=B2E14O1J+H2O2 6.02E+12 0 11920 !AS P3E25O X 2 BECAUSE OF SYMMETRY HCOCHCHCHO+CH3=B2E14O1J+CH4 5.22E+06 1.78 5911 !AS P3E25O X 2 BECAUSE OF SYMMETRY HCOCHCHCHO+C2H3=B2E14O1J+C2H4 3.48E+12 0 8440 !AS P3E25O X 2 BECAUSE OF SYMMETRY HCOCHCHCHO+CH3O=B2E14O1J+CH3OH 2.00E+12 0 3300 !AS P3E25O X 2 BECAUSE OF SYMMETRY HCOCHCHCHO+CH3O2=B2E14O1J+CH3O2H 6.02E+12 0 11920 !AS P3E25O X 2 BECAUSE OF SYMMETRY HCOCHCHCHO+H=C2H3CHO+HCO 4.24E+11 0.51 1230 !AS P3E25O X 2 BECAUSE OF SYMMETRY !********************************** !H-ABSTRACTIONS! !********************************** FURAN+OH=F2J+H2O 3.32E+03 3.42 9580.0 !CVT CALCULATION! MOUSAVIPOUR ET AL. JPCA 2009, 113, 2838-2846 FURAN+OH=F3J+H2O 4.4E+03 3.33 8789.5 !CVT CALCULATION! MOUSAVIPOUR ET AL. JPCA 2009, 113, 2838-2846 FURAN+H=F2J+H2 7.28E+08 1.79 21100.0 !AS H ABSTRACTION FROM C5 POSITION OF MF2 X 2! CBS-QB3!DAVIS AND SARATHY JPCA 2013! FURAN+H=F3J+H2 9.06E+08 1.74 20600.0 !AS H ABSTRACTION FROM C4 POSITION OF MF2 X 2! CBS-QB3!DAVIS AND SARATHY JPCA 2013! FURAN+CH3=F2J+CH4 3.08E+02 3.20 16686.5 !AS H ABSTRACTION FROM C5 POSITION OF MF2 X 2! CBS-QB3!SOMERS ET AL. PCCP 2014 ! FURAN+CH3=F3J+CH4 2.62E+02 3.19 16563.6 !AS H ABSTRACTION FROM C4 POSITION OF MF2 X 2! CBS-QB3!SOMERS ET AL. PCCP 2014 ! FURAN+HCO=F3J+CH2O 2.62E+02 3.19 16563.6 !AS CH3 FURAN+HCO=F2J+CH2O 2.62E+02 3.19 16563.6 !AS ABOVE FURAN+T-CH2=F2J+CH3 2.00E+12 0.0 8001.3 !SENDT ET AL. 2000! FURAN+T-CH2=F3J+CH3 2.00E+12 0.0 8001.3 !AS ABOVE FURAN+O=F2J+OH 1.20E+11 0.70 15960.0 !AS H ABSTRACTION FROM C3-C4 POSITIONS OF DMF! FURAN+O=F3J+OH 1.20E+11 0.70 15960.0 !AS H ABSTRACTION FROM C3-C4 POSITIONS OF DMF! !SET 1: FURAN+HO2=F2J+H2O2 9.66E+01 3.18 24270.0 !RMG FURAN+HO2=F3J+H2O2 5.35E-02 4.34 12870.0 !RMG FURAN+CH3O2=F2J+CH3O2H 5.22E-02 4.14 25110.0 !RMG FURAN+CH3O2=F3J+CH3O2H 5.28E-02 4.24 13710.0 !RMG !SET 2: !FURAN+HO2=F2J+H2O2 2.70E+05 2.62 30500.0 !AS BELOW !FURAN+HO2=F3J+H2O2 2.70E+05 2.62 30500.0 !CBS-QB3!HHC !FURAN+CH3O2=F2J+CH3O2H 2.70E+05 2.62 30500.0 !AS FURAN+HO2 !FURAN+CH3O2=F3J+CH3O2H 2.70E+05 2.62 30500.0 !AS FURAN+HO2 !*******************************************************! !* REACTIONS OF FURYL RADICALS *! !*******************************************************! !ISOMERIZATION F3J=F2J 1.50E13 0.000 67800.0 !AS I-C4H5=N-C4H5 ! !REACTION WITH O2 F2J+O2=C2H3CO+CO2 4.50E16 -1.390 1000.0 !O2+C2H3=CH2O+HCO !(266A,-266A)! F2J+O2=>CHCHCHO+CO+O 3.30E11 -0.290 10.0 !O2+C2H3=O+CH2CHO(266B,-266B)! F3J+O2=C2H3CO+CO2 4.50E16 -1.390 1000.0 !O2+C2H3=CH2O+HCO !(266A,-266A)! F3J+O2=>C2H2+HCO+CO+O 3.30E11 -0.290 10.0 !O2+C2H3=O+CH2CHO(266B,-266B)! !REACTION WITH O F2J+O=CHCHCHO+CO 3.00E13 0.000 0.0 !O+C2H3=CH2CO+H !RAS/GLA08B F3J+O=>C2H2+HCO+CO 3.00E13 0.000 0.0 !O+C2H3=CH2CO+H !RAS/GLA08B !BETE-SCISSION DECOMPOSITION F2J=CHCHCHCO 1.81E13 0.341 34511.0 !CBSQ-B3 HIGH PRESSURE! F3J=CHCCHCHO 1.05E13 0.306 31215.0 !CBSQ-B3 HIGH PRESSURE! !REACTION WITH OOH F3J+HO2=>OH+CO+C2H2+HCO 6.60E+12 0.0 0. !AS I-C4H5+HO2 97WAN/FRE F3J+CH3O2=>CH3O+CO+C2H2+HCO 6.60E+12 0.0 0. !AS ABOVE F2J+HO2=OH+F2OJ 6.60E+12 0.0 0. !AS N-C4H5+HO2 97WAN/FRE F2J+CH3O2=CH3O+F2OJ 6.60E+12 0.0 0. !AS ABOVE !*******************************************************! !* REACTIONS OF C4H5O AND DERIVED RADICALS *! !*******************************************************! C4H5O-2=C4H5O-3 3.34E09 1.000 39100.0 !AS C4H71-4=C4H71-3! C4H5O-2=CHCHCH2CHO 4.44E12 0.319 34745.0 !PR. FOURNET C4H5O-3=CH2CHCHCHO 1.05E13 0.085 22555.0 !CBSQ-B3 HIGH PRESSURE! C4H5O-2+O2=HO2+FURAN 2.60E11 0.000 2500.0 !SIMILAR TO C5H7#+O2=C5H6+HO2! C4H5O-3+O2=HO2+FURAN 1.58E12 0.000 15200.0 !SIMILAR TO C5H7#Y+O2=C5H6+HO2! C4H5O-2+O=C2H3CHO+HCO 5.50E13 0.000 0.0 !O+C2H5=CH3CHO+H! C4H5O-3+O=>C2H2+CH2O+HCO 5.50E13 0.000 0.0 !O+C2H5=CH3CHO+H! C4H5O-2+H=F23H 1.00E14 0.000 0.0 !EST. C4H5O-3+H=F23H 1.00E14 0.000 0.0 !EST. C4H5O-3+H=F25H 1.00E14 0.000 0.0 !EST. C4H5O-3+HO2=>CH2O+CHCHCHO+OH 7.0E12 0.000 -1000.0 !AS C3H5Y+HO2 C4H5O-3+CH3O2=>CH2O+CHCHCHO+CH3O 7.0E12 0.000 -1000.0 !AS ABOVE C4H5O-2+HO2=>HCO+C2H3CHO+OH 2.41E13 0.0 0.0 !ASTSANG 91! AS IC3H7+HO2 C4H5O-2+CH3O2=>HCO+C2H3CHO+CH3O 2.41E13 0.0 0.0 !AS ABOVE CHCHCH2CHO=C2H2+CH2CHO 3.70E10 0.957 23912.0 !PR. FOURNET CHCHCH2CHO=CO+A-C3H5 1.40E06 1.326 6190.0 !PR. FOURNET CHCHCH2CHO+O2=>CH2CHO+CO+H+HCO 1.70E+29 -5.312 6503.11 !BASED ON O2+C2H3!REF:N.M MARINOV ET AL., COMBUST. FLAME 114 (1998) 192-213! CHCHCH2CHO+HO2=>HCO+C2H3CHO+OH 6.60E+12 0.0 0. !AS N-C4H5+HO2 97WAN/FRE CHCHCH2CHO+CH3O2=>HCO+C2H3CHO+CH3O 6.60E+12 0.0 0. !AS ABOVE CH2CHCHCHO=CHCHCHCHOH 2.20E11 0.435 35127.0 !CBSQ-B3 HIGH PRESSURE! CH2CHCHCHO=CO+A-C3H5 4.85E12 0.261 47443.0 !CBSQ-B3 HIGH PRESSURE! CH2CHCHCHO=S-C3H5CO 1.81E09 0.985 28846.0 !PR. FOURNET !!S-C3H5CO=CO+S-C3H5 1.43E15 0.115 26627.0 !PR. FOURNET ALREADY THERE IN TEH BASE CHCHCHCHOH=C2H2+CH2CHO 1.20E15 0.102 48750.0 !CBSQ-B3 HIGH PRESSURE! CH2CHCHCHO+H=CH2CHCH2CHO 1.00E14 0.000 0.0 !EST. CH2CHCHCHO+CH3=C5H8O 1.50E13 0.000 0.0 !EST. CH2CHCHCHO+O2=>CH2CHO+CO+CH2O 7.140E+015 -1.210 21046.0 ! AS C3H5Y+O2! CH2CHCHCHO+HO2=>OH+CH2O+CHCHCHO 7.0E12 0.000 -1000.0 ! AS C3H5Y+HO2! CH2CHCHCHO+CH3O2=>CH3O+CH2O+CHCHCHO 7.0E12 0.000 -1000.0 ! AS C3H5Y+CH3O2! !*******************************************************! !* REACTIONS OF C4H3O RADICALS *! !*******************************************************! CHCHCHCO=C2H2+HCCO 5.30E15 -0.234 34234.0 !CBSQ-B3 HIGH PRESSURE! CHCHCHCO=CHCCHCO+H 8.72E11 0.706 38680.0 !CBSQ-B3 HIGH PRESSURE! CHCHCHCO+O2=>CH2O+CO+HCCO 1.70E+29 -5.312 6503.11 !BASED ON O2+C2H3!N.M MARINOV ET AL., COMBUST. FLAME 114 (1998) 192-213 CHCHCHCO+HO2=>CO+CHCHCHO+OH 6.60E+12 0.000 0.0 !AS N-C4H5+HO2 CHCHCHCO+CH3O2=>CO+CHCHCHO+CH3O 6.60E+12 0.000 0.0 !AS N-C4H5+HO2 CHCCHCHO=CO+C3H3 1.46E12 0.345 48401.0 !CBSQ-B3! CHCCHCHO=CHCCHCO+H 1.03E12 0.725 51949.0 !CBSQ-B3! CHCCHCHO+HO2=>HCO+CO+C2H2+OH 6.60E+12 0.000 0.0 !AS N-C4H5+HO2 CHCCHCHO+CH3O2=>HCO+CO+C2H2+CH3O 6.60E+12 0.000 0.0 !AS N-C4H5+HO2 CHCCHCO+H=C3H3+CO 1.32E13 0.000 3260.0 !EXGAS! CHCCHCHO+H=CHCCH2CHO 1.00E14 0.000 0.0 !EST. CHCCHCHO+CH3=C5H6O 1.50E13 0.000 0.0 !EST. !**********************************************************************! !**********************************************************************! !* SECOND MECHANISM OF THE OXIDATION OF FURAN *! !**********************************************************************! !**********************************************************************! !*******************************************************! !* REACTIONS OF CH2CCHCHO *! !*******************************************************! !UNIMOLECULAR INITIATIONS CH2CCHCHO=HCO+C3H3 7.90E14 0.000 69880.0 !SENDT2000 CH2CCHCHO=CO+P-C3H4 6.80E11 0.419 44231.0 !CBSQ-B3 HIGH PRESSURE! !CH2CCHCHO=HCO+C3H3 3.59E14 0.0 69.88E3 !SENDT2000 A/2.2 FOR LOW PRESSURE !CH2CCHCHO=CO+P-C3H4 7.96E62 -15.352 64.415E3 !PROF.FOURNET 0.047BAR H+CH2CCHCO=CH2CCHCHO 1.00E14 0.000 0.0 !EST.! H+CHCCHCHO=CH2CCHCHO 1.00E14 0.000 0.0 !EST.! H+CH2CCCHO=CH2CCHCHO 1.00E14 0.000 0.0 !EST.! CH2CCHCHO+O2=HO2+CH2CCHCO 2.0E+0012 0.000 55600.0 ! BI 2 CN CH2CCHCHO+O2=HO2+CHCCHCHO 2.0E+0013 0.000 57600.0 ! BI 3 CN CH2CCHCHO+O2=HO2+CH2CCCHO 2.0E+0012 0.000 55600.0 ! BI 4 CN CH2CCHCO=C3H3+CO 2.8E+0013 0.000 17150.0 ! DE 6 CN CHCCHCHO+O2=C3H2O2KAZ+HCO 4.6E+0016 -1.390 1010.0 ! OX 11 CN CO+CH2CO=C3H2O2KAZ 1.18E+005 2.37 72970.48 ! GAO ET AL. COMPUT. PHYS. COMMUN. 203 (2016) 212-225 HCO+HCCO=C3H2O2KAZ 1.81E+013 0.00 0.0 ! GAO ET AL. COMPUT. PHYS. COMMUN. 203 (2016) 212-225 CH2CCCHO+O2=>CH2CO+CO+HCO 4.6E+0016 -1.390 1010.0 ! OX 12 CN !*******************************************************! !* REACTIONS OF F23H AND ITS DERIVED RADICALS *! !*******************************************************! F23H+O2=C4H5O-2+HO2 1.40E13 0.000 47600.0 !INGHAM 94!C5H8#+O2=C5H7#+HO2 F23H+O2=C4H5O-3+HO2 1.40E12 0.000 35600.0 !INGHAM 94! *0.5 C5H8#+O2=C5H7#Y+HO2 F23H+H=C4H5O-2+H2 9.00E06 2.000 5000.0 !BUDA05 C5H8#+H=C5H7#+H2 F23H+H=C4H5O-3+H2 5.40E04 2.500 -1900.0 !HEYBERGER02 *0.5 C5H8#+H=C5H7#Y+H2 F23H+O=C4H5O-2+OH 2.60E13 0.000 5200.0 !BUDA05 C5H8#+O=C5H7#+OH F23H+O=C4H5O-3+OH 8.80E10 0.700 3250.0 !HEYBERGER02 *0.5 C5H8#+O=C5H7#Y+OH F23H+OH=C4H5O-2+H2O 2.60E06 2.000 -770.0 !BUDA05 C5H8#+OH=C5H7#+H2O F23H+OH=C4H5O-3+H2O 3.00E06 2.000 -1520.0 !HEYBERGER02 *0.5 C5H8#+OH=C5H7#Y+H2O F23H+HO2=C4H5O-2+H2O2 4.00E11 0.000 15500.0 !A-I-19 ALKYLIC F23H+HO2=C4H5O-3+H2O2 6.40E03 2.600 12400.0 !A-I-19 ALKYLIC F23H+CH3=C4H5O-2+CH4 2.00E11 0.000 9600.0 !BUDA05 C5H8#+CH3=C5H7#+CH4 F23H+CH3=C4H5O-3+CH4 1.00E11 0.000 7300.0 !HEYBERGER02 *0.5 C5H8#+CH3=C5H7#Y+CH4 THF-2J=F23H+H 2.80E+04 2.6992 45675.233 ! TS15A MARCO ABINITI THF-3J=F23H+H 9.18E+09 1.1379 32896.927 ! TS13A MARCO ABINITI F23H+OH=>CH2O+C2H4+HCO 2.70E12 0.000 -1100.0 !HEYBERGER02 OH+C5H8#=>2C2H4Z+HCO !THF-2J=C2H4+CH2CHO 2.0E14 0.005 35600.0 !C5H9#=C5H9 SIRJEAN05 C5H9=A-C3H5+C2H4! !!ALREADY THERE IN THF MECH !THF-3J=CH2O+A-C3H5 2.0E14 0.005 35600.0 !C5H9#=C5H9 SIRJEAN05 C5H9=A-C3H5+C2H4! F23H=FURAN+H2 5.80E13 0.00 82600.0 ! NIST LIFSHITZ F25H=FURAN+H2 1.00E+13 0.00 49530.0 ! NIST LIFSHITZ !*******************************************************! !* REACTIONS OF F25H *! !*******************************************************! F25H+O2=C4H5O-3+HO2 2.80E12 0.000 35600.0 !INGHAM 94! C5H8#+O2=C5H7#Y+HO2 F25H+H=C4H5O-3+H2 1.08E05 2.500 -1900.0 !HEYBERGER02 C5H8#+H=C5H7#Y+H2 F25H+O=C4H5O-3+OH 1.76E11 0.700 3250.0 !HEYBERGER02 C5H8#+O=C5H7#Y+OH F25H+OH=C4H5O-3+H2O 6.00E06 2.000 -1520.0 !HEYBERGER02 C5H8#+OH=C5H7#Y+H2O F25H+HO2=C4H5O-3+H2O2 1.28E04 2.600 12400.0 !A-I-19 ALKYLIC F25H+CH3=C4H5O-3+CH4 2.00E11 0.000 7300.0 !HEYBERGER02 C5H8#+CH3=C5H7#Y+CH4 THF-3J=F25H+H 1.65E+10 1.1 35716.78 ! TS14A ABINITIO MARC F25H+OH=>CH2O+C2H4+HCO 2.70E12 0.000 -1100.0 !HEYBERGER02 OH+C5H8#=>2C2H4Z+HCO !-----------------------------------------------------------------------------! !---------------------OH+2-METHYLFURAN RADICAL--------------------------------! !-----------------------------------------------------------------------------! MF22J+OH = HMFURAN 1E+13 0.0 0.0 H+MF22OJ = HMFURAN 1E+14 0.0 0.0 !! UNIMOLECULAR DECOMPOSITION HMFURAN <=> P23DE1O5OH 9.541E+11 0.411 71420 PLOG / 0.01 1.488E+85 -20.759 114631.0 / !K.P SOMERS ANALOGY TO 2-METHYLFURAN CARBENE DECOMPOSITION PLOG / 0.10 1.171E+71 -16.496 108469.0 / !K.P SOMERS ANALOGY TO 2-METHYLFURAN CARBENE DECOMPOSITION PLOG / 1.00 4.796E+50 -10.562 96612.2 / !K.P SOMERS ANALOGY TO 2-METHYLFURAN CARBENE DECOMPOSITION PLOG / 2.50 1.753E+42 -8.136 91303.7 / !K.P SOMERS ANALOGY TO 2-METHYLFURAN CARBENE DECOMPOSITION PLOG / 10.0 5.652E+30 -4.848 83844.3 / !K.P SOMERS ANALOGY TO 2-METHYLFURAN CARBENE DECOMPOSITION PLOG / 100 1.058E+18 -1.223 75335.2 / !K.P SOMERS ANALOGY TO 2-METHYLFURAN CARBENE DECOMPOSITION P23DE1O5OH = B1Y4OH+CO 1.177E+12 0.395 44833.6 !K.P SOMERS ANALOGY TO 2-METHYLFURAN CARBENE DECOMPOSITION CH2OH+C3H3 = B1Y4OH 1E+13 0.0 0.0 !K.P SOMERS ESTIMATE HMFURAN <=> P34DE2O1OH 1.671E+12 0.367 69776 PLOG / 0.01 3.431E+83 -20.224 112259.0 / !K.P SOMERS ANALOGY TO 2-METHYLFURAN CARBENE DECOMPOSITION PLOG / 0.10 1.067E+69 -15.867 105585.0 / !K.P SOMERS ANALOGY TO 2-METHYLFURAN CARBENE DECOMPOSITION PLOG / 1.00 7.405E+48 -10.012 93699.4 / !K.P SOMERS ANALOGY TO 2-METHYLFURAN CARBENE DECOMPOSITION PLOG / 2.50 5.030E+40 -7.666 88525.6 / !K.P SOMERS ANALOGY TO 2-METHYLFURAN CARBENE DECOMPOSITION PLOG / 10.0 5.253E+29 -4.526 81366.5 / !K.P SOMERS ANALOGY TO 2-METHYLFURAN CARBENE DECOMPOSITION PLOG / 100 6.065E+17 -1.128 73366.8 / !K.P SOMERS ANALOGY TO 2-METHYLFURAN CARBENE DECOMPOSITION C3H3+OHCH2CJO= P34DE2O1OH 1E+13 0.0 0.0 !K.P SOMERS ESTIMATE OHCH2CJO = CO+CH2OH 8.009E+12 0.00 14055.60 ! H+CHCHCHCO = CH2CHCHCO 5E+13 0.0 0.0 ! H+CH2CHCCO = CH2CHCHCO 5E+13 0.0 0.0 ! H+CH2CCHCO = CH2CHCHCO 5E+13 0.0 0.0 ! !!CH3+CH2CHCHCO = C4H71-3+CO 4.51E+05 2.12 9.68E+03 !!** VINYL KETENE+H !!CH2CHCHCO+H<=>A-C3H5+CO 6.6E+13 -0.02 2740. ! !!DUP ! !!CH2CHCHCO+H<=>A-C3H5+CO 5.9E6 2.0 1300.0 ! !!DUP ! !!**C-4 ADDITION CH2CHCHCO+H<=>CH3CHCHCO 4.24E+11 0.51 1230 ! CH3CHCHCO<=>S-C3H5+CO 1.28E+13 0.69 2.50E+04 !!< OLD RATE: 1.00E14 0.0 30000.00 !!**C-3 ADDITION CH2CHCHCO+H<=>CH2CH2CHCO 2.50E+11 0.51 2620 ! \ C2H4+HCCO <=>CH2CH2CHCO 3.0E+09 0.98 2437 ! CH2CHCHCHO<=>CH3CHCHCO 8.83E+10 0.53 3.04E+04 !!<> !!**C-2 ADDITION CH2CHCHCO+H<=>CH2CHCH2CO 1.25E+11 0.51 2620 ! C2H3+CH2CO <=>CH2CHCH2CO 3.0E+09 0.98 2437 ! CH2CHCH2CO <=> A-C3H5+CO 1.11E+11 0.64 7440.08 !CH2CHCHCHO 2.50E+11 0.51 4120 ! !!C*CCJC*O+O2<=>C2H3CHO+HOCO 1.2E+36 -7.25 33600.0 !!** OXIDATION CH2CHCHCO+O=CH2CHO+HCCO 3.E+8 1.45 -860. !ALZUETA ET AL. !INT J CHEM KINET: 32: 498-522, 2000 CH2CHCHCO+O=C2H3CHO+CO 3.E+8 1.45 -860. !K.P. SOMERS, SAME RATE CONSTANT AS ABOVE CH2CHCHCO+O=P-C3H4+CO2 3.E+8 1.45 -860. !K.P. SOMERS, SAME RATE CONSTANT AS ABOVE CH2CHCHCO+OH=A-C3H5+CO2 3.0E+12 0 0 !ALZUETA ET AL. !INT J CHEM KINET: 32: 498-522, 2000 CH2CHCHCO+OH=C2H3CHO+HCO 3.0E+12 0 0 !K.P. SOMERS, SAME RATE CONSTANT AS ABOVE CH2CHCHCO+OH=CH2CHO+CH2CO 3.0E+12 0 0 !K.P. SOMERS, SAME RATE CONSTANT AS ABOVE !! ABSTRACTION REACTIONS CH2CHCHCO+H = CH2CHCCO+H2 7.01E+14 -0.171 8783.2 !HCCO+H2 /2 CH2CHCHCO+O = CH2CHCCO+OH 5.00E+12 0.000 8000.0 !HCCO+OH /2 CH2CHCHCO+OH = CH2CHCCO+H2O 5.00E+12 0.000 2000.0 !HCCO+H2O /2 CH2CHCHCO+H <=>CHCHCHCO+H2 2.535E+07 1.93 1.295E+04 ! CH2CHCHCO+OH <=>CHCHCHCO+H2O 9.0E+05 2.00 2.500E+03 ! CH2CHCHCO+CH3 <=>CHCHCHCO+CH4 3.310E+00 3.70 9.500E+03 ! CH2CHCHCO+O2 <=>CHCHCHCO+HO2 2.000E+13 0.00 6.320E+04 ! CH2CHCHCO+CH3O <=>CHCHCHCO+CH3OH 6.00E+10 0.00 6.750E+03 ! CH2CHCHCO+HO2 <=>CHCHCHCO+H2O2 1.800E+004 2.500 27620.0 ! CH2CHCHCO+CH3O2<=>CHCHCHCO+CH3O2H 0.6E+004 2.500 27620.0 ! CH2CHCHCO+HO2 <=>CH2CCHCO+H2O2 9.000E+003 2.500 23590.0 ! CH2CHCHCO+CH3O2 <=>CH2CCHCO+CH3O2H 9.000E+003 2.500 23590.0 ! CH2CHCHCO+H <=>CH2CCHCO+H2 3.33E+05 2.5 9240.0 ! CH2CHCHCO+O <=>CH2CCHCO+OH 3.75E+06 1.9 3740.0 ! CH2CHCHCO+OH <=>CH2CCHCO+H2O 1.55E+06 2.0 430.0 ! CH2CHCHCO+CH3 <=>CH2CCHCO+CH4 5.00E+13 0.0 19800.0 ! CH2CHCHCO+C2H3 <=>CH2CCHCO+C2H4 1.25E+13 0.0 19800.0 ! CH2CHCHCO+C3H3 <=>CH2CCHCO+A-C3H4 2.50E+12 0.0 19500.0 ! CH2CHCHCO+A-C3H5<=>CH2CCHCO+C3H6 2.50E+12 0.0 19500.0 ! CH2CHCCO = CHCHCHCO 3.56E+10 0.88 45756.00 !CH2CHO+CO+CO 1.910E+011 -0.020 1020.0 !OH+CO+CO CH2CHCCO+O2=>CO2+CO+C2H3 4.780E+012 -0.142 1150.0 !CO2+CO+H CHCHCHCO+O2 => HCO+HCO+HCCO 1E+11 0.0 0.0 ! CH2O+CO+HCCO 1E+11 0.0 0.0 !C2H4+CH2CHO 2.0E+14 0.005 35.6E+3 THF-3J<=>CH2O+A-C3H5 2.0E+14 0.005 35.6E+3 THF-2J+H<=>THF 1.0E+14 0.0 0.0 THF-3J+H<=>THF 1.0E+14 0.0 0.0 THF+O2<=>THF-2J+HO2 2.8E+13 0.0 47.6E+3 THF+O2<=>THF-3J+HO2 2.8E+13 0.0 47.6E+3 THF+H<=>THF-2J+H2 1.8E+7 2.0 5.0E+3 THF+H<=>THF-3J+H2 1.8E+7 2.0 5.0E+3 THF+O<=>THF-2J+OH 5.2E+13 0.0 5.2E+3 THF+O<=>THF-3J+OH 5.2E+13 0.0 5.2E+3 THF+OH<=>THF-2J+H2O 5.2E+6 2.0 -0.77E+3 THF+OH<=>THF-3J+H2O 5.2E+6 2.0 -0.77E+3 THF+HO2<=>THF-2J+H2O2 8.0E+11 0.0 15.5E+3 THF+HO2<=>THF-3J+H2O2 8.0E+11 0.0 15.5E+3 THF+CH3<=>THF-2J+CH4 4.0E+11 0.0 9.6E+3 THF+CH3<=>THF-3J+CH4 4.0E+11 0.0 9.6E+3 CHCCH2CHO+H=>C3H3+H2+CO 4E+13 0.0 4.2E+3 CHCCH2CHO+OH=>C3H3+H2O+CO 4.2E+12 0.0 0.5E+3 CHCCH2CHO+CH3=>C3H3+CH4+CO 2.0E-6 5.6 2.5E+3 CH2CHCH2CHO+H<=>A-C3H5+H2+CO 4E+13 0.0 4.2E+3 CH2CHCH2CHO+OH<=>A-C3H5+H2O+CO 4.2E+12 0.0 0.5E+3 CH2CHCH2CHO+CH3<=>A-C3H5+CH4+CO 2.0E-6 5.6 2.5E+3 C5H6O+H<=>I-C4H5+H2+CO 4E+13 0.0 4.2E+3 C5H6O+OH<=>I-C4H5+H2O+CO 4.2E+12 0.0 0.5E+3 C5H6O+CH3<=>I-C4H5+CH4+CO 2.0E-6 5.6 2.5E+3 C5H8O+H<=>C4H71-3+H2+CO 4E+13 0.0 4.2E+3 C5H8O+OH<=>C4H71-3+H2O+CO 4.2E+12 0.0 0.5E+3 C5H8O+CH3<=>C4H71-3+CH4+CO 2.0E-6 5.6 2.5E+3 CHCCHCO(+M)<=>C2H+HCCO(+M) 1.080E+20 -0.9714 131859.5 LOW/ 5.1130E+067 -13.550 1.4370E+05/ TROE/ 2.8378E-05 6.7697E+02 4.2686E+01 4.9278E+03/ CHCCHCO+CH3<=>N-C4H5+CO 4.769E+04 2.31199 9.468E3 F23H=S-C3H5CHO 4.57E+14 0.00 63570.0 ! DUBNIKOVA AND LIFSHITZ 2002 JPCA 106 F23H=CYC3H5(CHO) 6.31E+14 0.00 56300.0 ! DUBNIKOVA AND LIFSHITZ 2002 JPCA 106 CYC3H5(CHO)=S-C3H5CHO 4.07E+14 0.00 58880.0 ! DUBNIKOVA AND LIFSHITZ 2002 JPCA 106 !CONSUMPTION OF S-C3H5CHO (2-BUTENAL) S-C3H5CO+H=S-C3H5CHO 1E+14 0.0 0.0 !ESTIMATED CH2CHCHCHO+H=S-C3H5CHO 1E+14 0.0 0.0 !ESTIMATED CHCHCHO+CH3=S-C3H5CHO 1E+13 0.0 0.0 !AS N-C4H5+CH3=C5H8 HCO+S-C3H5=S-C3H5CHO 1.80E+13 0.0 0.0 !AS ACROLEIN S-C3H5CHO=>CH3+C2H2+HCO 1.58E+17 0.0 99400 !1985DEA4600-4608!AS C4H8-2/2 !S-C3H5CHO=>C3H6+CO 1.51E+13 0.0 50700 !2007CHA/DOM307-312 S-C3H5CHO=>C3H6+CO 3.16E+13 0.0 59600 !1986GRE/COL434 !!!ALREADY IN BASE !S-C3H5CHO+OH=S-C3H5CO+H2O 1.00E+13 0.0 0.0 !! AS ACROLEIN !S-C3H5CHO+O=S-C3H5CO+OH 7.20E+12 0.0 2.0E3 !! AS ACROLEIN !S-C3H5CHO+H=S-C3H5CO+H2 4.00E+13 0.0 4.2E3 !! AS ACROLEIN !S-C3H5CHO+CH3=S-C3H5CO+CH4 2.608E+6 1.78 5.911E3 !CURRAN! AS ACROLEIN !S-C3H5CHO+HO2=S-C3H5CO+H2O2 1.00E+12 0.0 10000 !EXGAS RULE !S-C3H5CHO+O2=S-C3H5CO+HO2 3.00E+13 0.0 36.0E3 !! AS ACROLEIN S-C3H5CHO+H=CH2CHCHCHO+H2 1.7E5 2.5 2.5E3 !! AS C3H6 S-C3H5CHO+CH3=CH2CHCHCHO+CH4 2.2E0 3.5 5.7E3 !! AS C3H6 S-C3H5CHO+C2H5=CH2CHCHCHO+C2H6 2.2E0 3.5 6.6E3 !! AS C3H6 S-C3H5CHO+O=CH2CHCHCHO+OH 1.7E11 0.7 5.9E3 !! AS C3H6 S-C3H5CHO+OH=CH2CHCHCHO+H2O 3.1E6 2.0 -0.3E3 !! AS C3H6 S-C3H5CHO+O2=CH2CHCHCHO+HO2 1.9E12 0.0 39.0E3 !! AS C3H6 S-C3H5CHO+HO2=CH2CHCHCHO+H2O2 9.6E3 2.6 13.9E3 !! AS C3H6 !H ADDITIONS: S-C3H5CHO+H=C3H6+HCO 2.00E+13 0.0 3.50E3 !! AS ACROLEIN S-C3H5CHO+H=C2H3CHO+CH3 1.32E+13 0.0 3.26E3 ! ! EXGAS !O ADDITIONS: S-C3H5CHO+O=>CH3CHCO+HCO+H 5.0E7 1.76 0.08E3 !!AS ACROLEIN !OH ADDITIONS: S-C3H5CHO+OH=C2H5CHO+HCO 1.37E12 0.00 -1040 ! EXGAS RULE! ASSUMED PRODUCTS !CONSUMPTION OF CYC3H5(CHO) (CYCLOPROPANCARBOXALDEHYDE) CYC3H5(CHO)=HCO+A-C3H5 7.0E15 0. 8.17E4 !1992BAU/COB411-429 !AS CH3CHO CYC3H5(CHO)+H=>CO+A-C3H5+H2 1.31E+5 2.58 1220.0 !KLIPPENSTEIN ET AL.2010 !AS CH3CHO CYC3H5(CHO)+OH=>CO+A-C3H5+H2O 2.300E+10 0.73 -1100.0 !KONNOV 2005! !AS CH3CHO CYC3H5(CHO)+O=>CO+A-C3H5+OH 1.4E13 0. 2.3E3 !(219,-219)CO+A-C3H5+CH4 2.0E-6 5.6 2.5E3 !(216,-216) !AS CH3CHO CYC3H5(CHO)+C2H3=>CO+A-C3H5+C2H4 8.1E10 0. 3.7E3 !(217,-217)CO+A-C3H5+C2H6 1.3E12 0. 8.5E3 !(218,-218)H2+A-C3H4+HCO 2.5E4 2.5 -2790 !EXGAS RULE CYC3H5(CHO)+OH=>H2O+A-C3H4+HCO 1.3E6 2.0 -2620 !EXGAS RULE CYC3H5(CHO)+O=>OH+A-C3H4+HCO 3.4E10 0.7 1330 !EXGAS RULE CYC3H5(CHO)+CH3=>CH4+A-C3H4+HCO 5.0E10 0.7 5600 !EXGAS RULE !FROM ETHANOL MECH TRAN ET AL. E&F 2013 !WITH ACTIVATED PLOG FUNCTION! C2H3OH=C2H3+OH 6.899E+21 -1.564 1.107E+05 !MAN ET AL.2014 C2H3OH=CH2CHO+H 3.643E+15 -0.397 9.539E+04 !MAN ET AL.2014 C2H3OH+O=CH2CHO+OH 1.4E+13 0.0 2.3E3 C2H3OH+H=CH2CHO+H2 1.31E+5 2.58 1220.0 C2H3OH+OH=CH2CHO+H2O 2.300E+10 0.73 -1100.0 C2H3OH+HO2=CH2CHO+H2O2 1.0E12 0.0 10.0E3 C2H3OH+CH3=CH2CHO+CH4 2.0E-6 5.6 2.5E+3 C2H3OH+C2H5=CH2CHO+C2H6 1.3E12 0.0 8.5E3 C2H3OH=CH3CHO 4.5E+06 1.8 5.1E+4 C2H3OH+H=CH3CHO+H 1.00E+13 0.00 1506.0 !C2H4+OH=C2H3OH+H 4.000E+12 0.000 4880.00 !UPDATED BELOW C2H4+OH<=>C2H3OH+H 1.040E+004 2.600 4121.0 PLOG/ 0.0100 1.040E+004 2.600 4121.0/ PLOG/ 0.0250 1.070E+004 2.600 4129.0/ PLOG/ 0.1000 1.520E+004 2.560 4238.3/ PLOG/ 1.0000 3.190E+005 2.190 5255.6/ PLOG/ 10.0000 1.940E+008 1.430 7828.8/ PLOG/ 100.0000 8.550E+010 0.750 11490.8/ !-----------------------------------------------------------------------------! !---------------------1-BUTYNE------------------------------------------------! !-----------------------------------------------------------------------------! !!** ISOMERIZATION C4H6-1 = C4H612 2.50E+13 0 6.50E+04 ! C4H6-1 = C3H3+CH3 8.54E+20 -1.32E+00 8.06E+04 PLOG / 1.00E-03 2.69E+86 -21.76 106760. / PLOG / 1.00E-02 5.28E+86 -21.49 109209. / PLOG / 1.00E-01 3.19E+85 -20.80 111311. / PLOG / 1.00E+00 4.99E+81 -19.37 112156. / PLOG / 2.00E+00 6.14E+79 -18.73 111944. / PLOG / 5.00E+00 3.39E+76 -17.68 111166. / PLOG / 1.00E+01 2.73E+73 -16.71 110127. / PLOG / 2.00E+01 5.80E+69 -15.59 108653. / PLOG / 5.00E+01 1.10E+64 -13.86 106014. / PLOG / 1.00E+02 1.41E+59 -12.41 103533. / PLOG / 5.00E+02 6.86E+46 -8.80 96714. / PLOG / 1.00E+03 4.37E+41 -7.29 93664. / C4H6-1(+M) = H+CHCCHCH3(+M) 6.215E+14 -0.0944 85364.7 ! LOW / 2.3070E+090 -20.490 1.0653E+05 / TROE / 1.4252E-01 2.6480E+01 7.9580E+03 7.9159E+03 / C4H6-1(+M) = H+CHCCH2CH2 (+M) 2.082E+17 -0.3835 101197.8 ! LOW / 5.6650E+091 -20.540 1.2265E+05 / TROE / 1.4258E-01 2.0660E+01 4.2385E+03 9.2309E+03 / !!!**ABSTRACTION FROM METHYL GROUP C4H6-1+H = CHCCH2CH2+H2 6.66E+05 2.54 6.76E+03 ! C4H6-1+OH = CHCCH2CH2+H2O 5.28E+09 0.97 1.59E+03 ! C4H6-1+CH3 = CHCCH2CH2+CH4 4.53E-01 3.65 7.15E+03 ! C4H6-1+HO2 = CHCCH2CH2+H2O2 2.38E+04 2.55 1.65E+04 ! C4H6-1+O = CHCCH2CH2+OH 9.81E+05 2.43 4.75E+03 ! C4H6-1+O2 = CHCCH2CH2+HO2 3.00E+13 0.00 5.23E+04 ! !!** ABSTRACTION FROM INTERNAL ALLYLIC SITE C4H6-1+H = CHCCHCH3+H2 1.15E+05 2.50 2.49E+03 ! C4H6-1+OH = CHCCHCH3+H2O 1.31E+06 2.20 5.40E+02 ! C4H6-1+CH3 = CHCCHCH3+CH4 1.47E+00 3.50 5.68E+03 ! C4H6-1+HO2 = CHCCHCH3+H2O2 1.80E+04 2.50 1.23E+04 ! C4H6-1+O = CHCCHCH3+OH 3.49E+11 0.70 5.88E+03 ! C4H6-1+O2 = CHCCHCH3+HO2 2.67E+12 0.00 3.99E+04 ! C4H6-1+OH = CH2CO+C2H5 5.0E-04 4.5 -1E+03 ! C4H6-1+O = HCO + S-C3H5 3.2E+12 0.0 2.01E+03 ! !!RADICAL DECOMPOSITION H+C4H4 = CHCCHCH3 4.24E+11 0.51 1230 ! H+C4H4 = CHCCH2CH2 2.50E+11 0.51 2620 ! C2H+C2H4 = CHCCH2CH2 1.76E+04 2.48 6130 ! !-----------------------------------------------------------------------------! !---------------------REACTIONS OF UNSATURATED C4 SPECIES SOMERS--------------! !-----------------------------------------------------------------------------! !!** C4H612 C4H612+H<=>C4H71-3 4.000E+13 0.000 1.300E+03 !I-C4H5+H 4.200E+015 0.000 92600.0 C4H612+H<=>C4H6+H 2.000E+013 0.000 4000.0 C4H612+H<=>I-C4H5+H2 1.700E+005 2.500 2490.0 C4H612+H<=>A-C3H4+CH3 2.000E+013 0.000 2000.0 C4H612+H<=>P-C3H4+CH3 2.000E+013 0.000 2000.0 C4H612+CH3<=>I-C4H5+CH4 7.000E+013 0.000 18500.0 C4H612+O<=>CH2CO+C2H4 1.200E+008 1.650 327.0 C4H612+O<=>I-C4H5+OH 1.800E+011 0.700 5880.0 C4H612+OH<=>I-C4H5+H2O 3.100E+006 2.000 -298.0 C4H612<=>C4H6 3.000E+013 0.000 65000.0 C3H3+CH3(+M)<=>C4H612(+M) 1.500E+012 0.000 0.0 LOW/ 2.600E+057 -11.940 9770.0/ TROE/ 1.750E-001 1.341E+003 6.000E+004 9.770E+003/ H2/ 2.00/ H2O/ 6.00/ CH4/ 2.00/ CO/ 1.50/ CO2/ 2.00/ C2H6/ 3.00/ AR/ 0.70/ !REACTIONS OF CH2CCO ANDCH2CCHO: H+CH2CCO=CH2CCHO 2.88E+12 0.17 5710.0 !GAO ET AL. COMPUT. PHYS. COMMUN. 203 (2016) 212-225 CH2CCO+H=CO+C2H3 8.84E+08 1.64 2820.0 !GAO ET AL. COMPUT. PHYS. COMMUN. 203 (2016) 212-225 H2C2+HCO=CH2CCHO 1.800E+13 0.00 0.0 !CHATELAIN ET AL. FUEL 135 (2014) 498–508! CH2CCHO+O=HCO+CH2CO 1.90E+07 1.80 220.00 !CHATELAIN ET AL. FUEL 135 (2014) 498–508! CH2CCHO+O2=>CH2O+CO+HCO 4.5E16 -1.39 1.0E3 !BASED ON I-C4H5+O2=CH2O+RCH2CHCO CH2CCHO+HO2=>HCO+CH2CO+OH 6.60E+012 0.000 0.0 !ESTIMATED!BASED ON I-C4H5 CH2CCHO+CH3O2=>HCO+CH2CO+CH3O 3.30E+012 0.000 0.0 !ESTIMATED!AS ABOVE/2 CH2CCHO+H=C2H3CHO 1.00E14 0.000 0.0 !EST.! C2H3CHO+H=CH2CCHO+H2 6.6E5 2.53 9.2E3 !AS C4H6Z2! C2H3CHO+OH=CH2CCHO+H2O 3.1E6 2.0 0.4E3 !AS C4H6Z2! C2H3CHO+CH3=CH2CCHO+CH4 7.0E13 0.0 15.5E3 !AS C4H6Z2! C2H3CHO+C2H3=CH2CCHO+C2H4 5.0E14 0.0 19.8E3 !AS C4H6Z2! C2H3CHO+O=>CH2CCHO+OH 7.5E6 1.900 3740.0 !AS C4H6Z2! CH2CCHO+H2O2=C2H3CHO+HO2 1.21E10 0.000 -595.12 !AS C4H6Z2! CH2CCHO=C2H3CO 1.139E+06 1.650 29650.0 !GAO ET AL. COMPUT. PHYS. COMMUN. 203 (2016) 212-225 CH2CCHO=CHCHCHO 3.56E+10 0.88 4.47E+04 !ESTIMATED!BASED ON MVJK-S=CH3(CO)C2H2-P !!!C4H5-2!!! C4H5-2=H+TC4H4 6.0E13 0.0 54.3E3 ! C4H5-2=I-C4H5 5.0E12 0.0 50.5E3 !PAG00! C4H5-2+O=C3H3+CH2O 1.4E14 0.0 0.0 !! C4H5-2+OH=C2H3+CO+CH3 4.0E13 0.0 0.0 !! C4H5-2+O2=CH2CO+CO+CH3 3.0E10 0.0 2.9E3 !! !!!TC4H4!!! TC4H4+OH=I-C4H3+H2O 2.0E7 2.0 2.0E3 !! TC4H4+H=I-C4H3+H2 3.0E7 2.0 6.0E3 !! N-C4H5+CH3=C5H8 1.0E13 0.0 0.0 ! !29 C4H71-1 = C4H71-4 3.80E+10 0.67 16284.00 !MF25OH4P2 1.500E+13 0.00 0.00 MF25OH4P2<=>MF25O4HP2 2.440E+07 1.16 1.68E+04 MF25O4HP2<=>B1A2EMOATE+OH 1.29E+13 0.424 1.9048E+04 B1A2EMOATE+O2<=>B1A2E1JMOATE+HO2 1.200E+05 2.50 3.756E+04 B1A2EMOATE+OH<=>B1A2E1JMOATE+H2O 2.000E+06 1.80 -1300 B1A2EMOATE+H<=>B1A2E1JMOATE+H2 4.140E+09 1.12 2.320E+03 B1A2EMOATE+O<=>B1A2E1JMOATE+OH 5.940E+12 0.00 1.868E+03 B1A2E1JMOATE<=>CC*(OJ)CCHO+CO 1.000E+11 0.00 9.6E+03 CC*(OJ)CCHO+HO2<=>CCOCJCHO+HO2 1.490E+05 1.67 6.810E+03 CCOCJCHO<=>CH3+COCHCHO 1.766E+04 2.48 6.130E+03 !COCHCHO<=>HCCO+HCO 1.000E+11 0.00 9.6E+03 HCCO+HCO<=>COCHCHO 1.800E+13 0.000 0.00 MF22OH3J+O2<=>MF22OH3P2 1.500E+13 0.00 0.00 MF22OH3P2<=>Z3OPA+OH 6.800E-12 6.32 3.5E+03 Z3OPA+O2<=>Z3OPA1J+HO2 1.200E+05 2.50 3.756E+04 Z3OPA+OH<=>Z3OPA1J+H2O 2.000E+06 1.80 -1300 Z3OPA+H<=>Z3OPA1J+H2 4.140E+09 1.12 2.320E+03 Z3OPA+O<=>Z3OPA1J+OH 5.940E+12 0.00 1.868E+03 Z3OPA1J<=>CCOOC*CJ+CO 1.000E+11 0.00 9.6E+03 CCOOC*CJ<=>CH3CO2+C2H2 1.766E+04 2.48 6.130E+03 MF22OH3J+O2<=>MF22OH5P2 1.500E+13 0.00 0.0 MF22OH5P2<=>MF22O5HP2 1.520E+09 0.74 3.26E+04 MF22O5HP2<=>CH3COOCHO+C2H2+OH 1.000E+13 0.00 3.00E+04 CH3CO+CO2+H<=>CH3COOCHO 6.000E+13 0.00 0.00 MF22O5HP2<=>Z4OPE+HO2 1.000E+13 0.00 3.00E+04 MF22OH5P2<=>Z4OPE+HO2 1.720E+12 0.33 27.7E+03 Z4OPE+O2<=>Z4OPE1J+HO2 1.200E+05 2.50 3.756E+04 Z4OPE+OH<=>Z4OPE1J+H2O 2.000E+06 1.80 -1300 Z4OPE+H<=>Z4OPE1J+H2 4.140E+09 1.12 2.320E+03 Z4OPE+O<=>Z4OPE1J+OH 5.940E+12 0.00 1.868E+03 Z4OPE1J<=>CJCCOCH3+CO 1.000E+11 0.00 9.6E+03 CJCCOCH3<=>C2H2+CH3CO 1.766E+04 2.48 6.130E+03 MF22OH3P2<=>MF22OH3Q1J 6.740E+04 2.22 2.51E+04 MF22OH3Q1J<=>P4E4OH3Q1O2J 2.220E+13 0.00 2.8452E+04 P4E4OH3Q1O2J<=>P24DE4OH1O+HO2 3.790E+13 0.00 3.2379E+04 P24DE4OH1O+OH<=>P24DE4OH1O1J+H2O 2.000E+06 1.80 -1.300E+03 P24DE4OH1O+O<=>P24DE4OH1O1J+OH 5.940E+12 0.00 1.868E+03 P24DE4OH1O+O2<=>P24DE4OH1O1J+HO2 1.200E+05 2.50 3.756E+04 P24DE4OH1O+H<=>P24DE4OH1O1J+H2 4.140E+06 1.12 2.320E+03 P24DE4OH1O1J<=>B13DE3OH1J+CO 1.000E+11 0.00 9.600E+03 C2H2+CH2CHO<=>B13DE3OH1J 7.450E+43 -10.130 1.8522E+04 MF25OH4J+O2<=>MF25OH2P2 1.5E+13 0.00 0.00 MF25OH2P2<=>Z4OPE+HO2 1.89E+12 0.32 27.0E+03 MF25OH2P2<=>MF22Q5OJ 6.750E+08 0.81 3.31E+04 MF22Q5OJ<=>Z4OPE+HO2 1.24E+13 0.0 1.6243E+04 MF25OH2P2<=>MF25OH2Q1J 2.15E-02 4.12 2.80E+04 MF25OH2Q1J<=>P24DE4Q1OH1OJ 2.22E+13 0.0 2.8452E+04 P24DE4Q1OH1OJ<=>P24DE4Q1O+OH 1.24E+13 0.0 1.6243E+04 P24DE4Q1O+OH<=>P24DE4Q1O1J+H2O 2.000E+06 1.80 -1.300E+03 P24DE4Q1O+H<=>P24DE4Q1O1J+H2 4.140E+06 1.12 2.320E+03 P24DE4Q1O+O<=>P24DE4Q1O1J+OH 5.940E+12 0.00 1.868E+03 P24DE4Q1O+O2<=>P24DE4Q1O1J+HO2 1.200E+05 2.50 3.756E+04 P24DE4Q1O1J<=>B13DE3Q1J+CO 1.000E+11 0.00 9.600E+03 CH2CO+C2H2+OH<=>B13DE3Q1J 7.450E+43 -10.130 1.8522E+04 MF25OH2P2<=>MF25OH1E+HO2 1.54E+11 0.87 2.600E+04 MF25OH1E+H<=>MF25OH1E1J+H2 1.070E+03 3.064 6.571 MF25OH1E+H<=>MF25OH1E3J+H2 1.690E+03 3.005 3.906 MF25OH1E+H<=>MF25OH1E4J+H2 1.690E+03 3.005 3.906 MF25OH1E+H<=>MF25OH1E5J+H2 1.960E+05 2.354 637.7 MF25OH1E+H<=>MF25OJ1E+H2 1.070E+03 3.064 6.571 MF25OH1E+OH<=>MF25OH1E1J+H2O 4.620E+00 3.700 -2.946E+03 MF25OH1E+OH<=>MF25OH1E3J+H2O 3.080E+00 3.700 -3.736E+03 MF25OH1E+OH<=>MF25OH1E4J+H2O 3.080E+00 3.700 -3.736E+03 MF25OH1E+OH<=>MF25OH1E5J+H2O 3.610E+03 2.890 -2.611E+03 MF25OH1E+OH<=>MF25OJ1E+H2O 4.620E+00 3.700 -2.946E+03 MF25OH1E+CH3<=>MF25OH1E1J+CH4 4.870E+02 2.886 14935 MF25OH1E+CH3<=>MF25OH1E3J+CH4 0.540E+03 2.887 12413 MF25OH1E+CH3<=>MF25OH1E4J+CH4 0.540E+03 2.887 12413 MF25OH1E+CH3<=>MF25OH1E5J+CH4 1.220E+03 2.818 8721 MF25OH1E+CH3<=>MF25OJ1E+CH4 4.870E+02 2.886 14935 MF25OH1E+HO2<=>MF25OH1E1J+H2O2 1.660E+02 3.470 17.08E+03 MF25OH1E+HO2<=>MF25OH1E3J+H2O2 1.180E+00 3.720 12.16E+03 MF25OH1E+HO2<=>MF25OH1E4J+H2O2 7.210E-02 4.130 11.46E+03 MF25OH1E+HO2<=>MF25OH1E5J+H2O2 6.520E+01 3.270 6.41E+03 MF25OH1E+HO2<=>MF25OJ1E+H2O2 1.660E+02 3.470 17.08E+03 MF25OH1E+O2<=>MF25OH1E1J+HO2 3.000E+13 0.000 5.234E+04 MF25OH1E+O2<=>MF25OH1E3J+HO2 2.000E+13 0.000 4.980E+04 MF25OH1E+O2<=>MF25OH1E4J+HO2 4.000E+13 0.000 4.980E+04 MF25OH1E+O2<=>MF25OH1E5J+HO2 1.000E+13 0.000 4.680E+04 MF25OH1E+O2<=>MF25OJ1E+HO2 3.000E+13 0.000 5.234E+04 MF25OH1E+O<=>MF25OH1E1J+OH 9.810E+05 2.430 4.750E+03 MF25OH1E+O<=>MF25OH1E3J+OH 1.440E+05 2.610 3.029E+03 MF25OH1E+O<=>MF25OH1E4J+OH 1.440E+05 2.610 3.029E+03 MF25OH1E+O<=>MF25OH1E5J+OH 7.250E+04 2.470 8.760E+02 MF25OH1E+O<=>MF25OJ1E+OH 9.810E+05 2.430 4.750E+03 MF25OH1E1J<=>P2E4Y1O+OH 2.220E+13 0.00 2.8452E+04 P2E4Y1O+OH<=>P2E4Y1OJ+H2O 2.000E+06 1.80 -1.300E+03 P2E4Y1O+O<=>P2E4Y1OJ+OH 5.940E+12 0.00 1.868E+03 P2E4Y1O+O2<=>P2E4Y1OJ+HO2 1.200E+05 2.50 3.756E+04 P2E4Y1O+H<=>P2E4Y1OJ+H2 4.140E+06 1.12 2.320E+03 P2E4Y1OJ<=>B1E3Y1J+CO 1.000E+11 0.00 9.600E+03 C2H+C2H2<=>B1E3Y1J 7.450E+43 -10.130 1.8522E+04 MF25OH1E3J<=>N-C4H3+HOCHO 3.90E+13 0.0 3.2490 MF25OH1E4J<=>CH2CO+C2H2+HCO 2.22E+13 0.0 2.8452E+04 MF25OH1E5J<=>OCHO+C4H4 4.88E+13 0.0 2.2862E+04 MF25OJ1E<=>CH2CO+CHCHCHO 2.22E+13 0.0 2.8452E+04 MF22OH3P2<=>Z4OPE+HO2 1.720E+12 0.33 27.7E+03 !#==========================================================================# !# CROSS REACTIONS # !#==========================================================================# MF22J+NC7H16<=>MF2+C7H15-1 7.50E+11 0.0 8.00E+03 MF22J+NC7H16<=>MF2+C7H15-2 5.00E+11 0.0 7.00E+03 MF22J+NC7H16<=>MF2+C7H15-3 5.00E+11 0.0 7.00E+03 MF22J+NC7H16<=>MF2+C7H15-4 2.50E+11 0.0 7.00E+03 C7H15O2-1+MF2<=>MF22J+C7H15O2H-1 4.00E+11 0.0 14.00E+03 !!!14.00E+03 C7H15O2-2+MF2<=>MF22J+C7H15O2H-2 4.00E+11 0.0 14.00E+03 C7H15O2-3+MF2<=>MF22J+C7H15O2H-3 4.00E+11 0.0 14.00E+03 C7H15O2-4+MF2<=>MF22J+C7H15O2H-4 4.00E+11 0.0 14.00E+03 F2J+NC7H16<=>C7H15-1+FURAN 9.00E+11 0.0 15.00E+03 F2J+NC7H16<=>C7H15-2+FURAN 2.00E+11 0.0 12.50E+03 F2J+NC7H16<=>C7H15-3+FURAN 1.00E+11 0.0 10.00E+03 F2J+NC7H16<=>C7H15-4+FURAN 6.00E+11 0.0 15.00E+03 C7H15O2-1+F2CHO<=>F2CJO+C7H15O2H-1 3.00E+12 0.0 9.00E+03 C7H15O2-2+F2CHO<=>F2CJO+C7H15O2H-2 3.00E+12 0.0 9.00E+03 C7H15O2-3+F2CHO<=>F2CJO+C7H15O2H-3 3.00E+12 0.0 9.00E+03 C7H15O2-4+F2CHO<=>F2CJO+C7H15O2H-4 3.00E+12 0.0 9.00E+03 MF22J+C7H15O2-1<=>C7H15O-1+MF22OJ 3.00E+12 0.0 12.00E+03 MF22J+C7H15O2-2<=>C7H15O-2+MF22OJ 3.00E+12 0.0 12.00E+03 MF22J+C7H15O2-3<=>C7H15O-3+MF22OJ 3.00E+12 0.0 12.00E+03 MF22J+C7H15O2-4<=>C7H15O-4+MF22OJ 3.00E+12 0.0 12.00E+03 END