!#=========================================================================================================================================================# !# 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 TRANSPORT PARAMETERS AR 0 136.500 3.330 0.000 0.000 0.000 N2 1 97.530 3.621 0.000 1.760 4.000 H 0 145.000 2.050 0.000 0.000 0.000 H2 1 38.000 2.920 0.000 0.790 280.000 H2O 2 572.400 2.605 1.844 0.000 4.000 H2O2 2 107.400 3.458 0.000 0.000 3.800 HO2 2 107.400 3.458 0.000 0.000 1.000 O 0 80.000 2.750 0.000 0.000 0.000 O2 1 107.400 3.458 0.000 1.600 3.800 OH 1 80.000 2.750 0.000 0.000 0.000 CO 1 98.100 3.650 0.000 1.950 1.800 CO2 1 244.000 3.763 0.000 2.650 2.100 HCO 2 498.000 3.590 0.000 0.000 0.000 C 0 71.400 3.298 0.000 0.000 0.000 CH 1 80.000 2.750 0.000 0.000 0.000 T-CH2 1 144.000 3.800 0.000 0.000 0.000 S-CH2 1 144.000 3.800 0.000 0.000 0.000 CH3 1 144.000 3.800 0.000 0.000 0.000 CH4 2 141.400 3.746 0.000 2.600 13.000 CH2O 2 498.000 3.590 0.000 0.000 2.000 CH2OH 2 417.000 3.690 1.700 0.000 2.000 CH3O 2 417.000 3.690 1.700 0.000 2.000 CH3OH 2 481.800 3.626 0.000 0.000 1.000 C2O 1 232.400 3.828 0.000 0.000 1.000 C2H 1 209.000 4.100 0.000 0.000 2.500 C2H2 1 209.000 4.100 0.000 0.000 2.500 H2C2 2 209.000 4.100 0.000 0.000 2.500 C2H3 2 209.000 4.100 0.000 0.000 1.000 C2H4 2 280.800 3.971 0.000 0.000 1.500 C2H5 2 252.300 4.302 0.000 0.000 1.500 C2H6 2 252.300 4.302 0.000 0.000 1.500 HCCO 2 150.000 2.500 0.000 0.000 1.000 HCCOH 2 436.000 3.970 0.000 0.000 2.000 CH2CO 2 436.000 3.970 0.000 0.000 2.000 CH2CHO 2 436.000 3.970 0.000 0.000 2.000 CH3CHO 2 436.000 3.970 0.000 0.000 2.000 C3H2 2 209.000 4.100 0.000 0.000 1.000 C3H2O 2 252.000 4.760 0.000 0.000 1.000 C3H3 2 252.000 4.760 0.000 0.000 1.000 A-C3H4 2 252.000 4.760 0.000 0.000 1.000 P-C3H4 2 252.000 4.760 0.000 0.000 1.000 A-C3H5 2 266.800 4.982 0.000 0.000 1.000 S-C3H5 2 266.800 4.982 0.000 0.000 1.000 T-C3H5 2 266.800 4.982 0.000 0.000 1.000 C3H6 2 266.800 4.982 0.000 0.000 1.000 N-C3H7 2 266.800 4.982 0.000 0.000 1.000 C3H8 2 266.800 4.982 0.000 0.000 1.000 C4H 2 357.000 5.180 0.000 0.000 1.000 C4H2 1 357.000 5.180 0.000 0.000 1.000 I-C4H3 2 357.000 5.180 0.000 0.000 1.000 N-C4H3 2 357.000 5.180 0.000 0.000 1.000 C4H4 2 357.000 5.180 0.000 0.000 1.000 I-C4H5 2 357.000 5.180 0.000 0.000 1.000 N-C4H5 2 357.000 5.180 0.000 0.000 1.000 C4H6 2 357.000 5.180 0.000 0.000 1.000 C6H2 1 357.000 5.180 0.000 0.000 1.000 S-C5H5O 2 617.0 5.82 0.00 0.00 1.000 C5H6 2 400.0 5.20 0.00 0.00 0.000 C5H5 2 400.0 5.20 0.00 0.00 1.000 C5H4O 2 484.0 5.10 0.00 0.00 0.000 T-C5H5O 2 484.0 5.10 0.00 0.00 0.000 A1O 2 410.0 5.92 0.00 0.00 0.000 A1OH 2 410.0 5.92 0.00 0.00 0.000 O-C6H4 2 464.8 5.29 0.00 10.32 1.000 A1- 2 464.8 5.29 0.00 10.32 1.000 A1 2 464.8 5.29 0.00 10.32 1.000 C5H4CH2 2 464.8 5.29 0.00 10.32 1.000 OC6H4O 2 464.8 5.29 0.00 10.32 1.000 A1CH3 2 495.3 5.68 0.43 12.30 1.000 A1CH2 2 495.3 5.68 0.43 12.30 1.000 A1CH3* 2 495.3 5.68 0.43 12.30 1.000 A1CHO 2 495.3 5.68 0.43 12.30 1.000 A1CH2O 2 495.3 5.68 0.43 12.30 1.000 A1CH2OH 2 495.3 5.68 0.43 12.30 1.000 HOA1CH3 2 495.3 5.68 0.43 12.30 1.000 OA1CH3 2 495.3 5.68 0.43 12.30 1.000 C6H2 1 495.3 5.68 0.43 12.30 1.000 C8H2 1 495.3 5.68 0.43 12.30 1.000 A1C2H 2 535.6 5.72 0.77 12.00 1.000 A1C2H* 2 535.6 5.72 0.77 12.00 1.000 A1C2H5 2 546.2 6.00 0.13 15.00 1.000 A1C2H4 2 546.2 6.00 0.13 15.00 1.000 A1C2H3 2 546.2 6.00 0.13 15.00 1.000 A1C2H3* 2 546.2 6.00 0.13 15.00 1.000 A1C2H2 2 546.2 6.00 0.13 15.00 1.000 C8H9O2 2 546.2 6.00 0.13 15.00 1.000 C8H8OOH 2 546.2 6.00 0.13 15.00 1.000 OC8H7OOH 2 546.2 6.00 0.13 15.00 1.000 A1CH3CH3 2 546.2 6.00 0.13 15.00 1.000 A1CH3CH2 2 546.2 6.00 0.13 15.00 1.000 A1CH3CHO 2 546.2 6.00 0.13 15.00 1.000 A1CHOCH2 2 546.2 6.00 0.13 15.00 1.000 A1CHOCHO 2 546.2 6.00 0.13 15.00 1.000 A2 2 630.4 6.18 0.00 16.50 1.000 C9H8 2 630.4 6.18 0.00 16.50 1.000 C9H7 2 630.4 6.18 0.00 16.50 1.000 C9H6O 2 630.4 6.18 0.00 16.50 1.000 A2O 2 630.4 6.18 0.00 16.50 1.000 A2OH 2 630.4 6.18 0.00 16.50 1.000 A2- 2 630.4 6.18 0.00 16.50 1.000 A2* 2 630.4 6.18 0.00 16.50 1.000 A2CH2 2 693.1 6.47 0.00 18.00 1.000 A2CH3 2 693.1 6.47 0.00 18.00 1.000 A2CH2O 2 693.1 6.47 0.00 18.00 1.000 A2CHO 2 693.1 6.47 0.00 18.00 1.000 A2R5 2 693.1 6.47 0.00 18.00 1.000 A2R5- 2 693.1 6.47 0.00 18.00 1.000 A2C2HA 2 693.1 6.47 0.00 18.00 1.000 A2C2HB 2 693.1 6.47 0.00 18.00 1.000 A2C2HA* 2 693.1 6.47 0.00 18.00 1.000 A2C2HB* 2 693.1 6.47 0.00 18.00 1.000 A2C2H2A 2 693.1 6.47 0.00 18.00 1.000 A2C2H2B 2 693.1 6.47 0.00 18.00 1.000 A2R5C2H* 2 772.8 6.94 0.00 18.00 1.000 A2R5C2H 2 772.8 6.94 0.00 18.00 1.000 A3 2 772.0 6.96 0.00 38.80 1.000 A3- 2 772.0 6.96 0.00 38.80 1.000 A3* 2 772.0 6.96 0.00 38.80 1.000 A2R5C2H2 2 772.0 6.96 0.00 38.80 1.000 A3R5 2 837.5 7.28 0.00 0.00 0.000 A3R5- 2 837.5 7.28 0.00 0.00 0.000 A4 2 834.9 7.24 0.00 45.00 1.000 A4- 2 834.9 7.24 0.00 45.00 1.000 A4R5 2 834.9 7.24 0.00 45.00 1.000 FLTN 2 834.9 7.24 0.00 45.00 1.000 P2 2 676.5 6.31 0.00 20.00 1.000 P2- 2 676.5 6.31 0.00 20.00 1.000 CH3O2 2 481.800 3.626 0.000 0.000 1.000 C2H5O 2 470.600 4.410 0.000 0.000 1.500 C2H3CHO 2 428.800 4.958 2.900 0.000 1.000 C3H5O 2 411.000 4.820 0.000 0.000 1.000 HE 0 10.200 2.576 0.000 0.000 0.000 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!NHEPTANE SPECIES!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C6H12-1 0 485.857 5.328 0.000 0.000 0.000 NC7H16 0 537.597 5.644 0.000 0.000 0.000 A-C3H5CHO 0 436.950 5.016 0.000 0.000 0.000 C5H81-3 0 429.770 4.969 0.000 0.000 0.000 C5H81-4 0 429.770 4.969 0.000 0.000 0.000 C5H91-3 0 433.447 4.993 0.000 0.000 0.000 C5H10-2 0 437.102 5.017 0.000 0.000 0.000 C5H9O1-3 0 489.084 5.348 0.000 0.000 0.000 C5H91-4 0 433.447 4.993 0.000 0.000 0.000 C5H10-1 0 437.102 5.017 0.000 0.000 0.000 C5H91-5 0 433.447 4.993 0.000 0.000 0.000 C5H92-4 0 433.447 4.993 0.000 0.000 0.000 C5H92-5 0 433.447 4.993 0.000 0.000 0.000 C6H12-2 0 485.857 5.328 0.000 0.000 0.000 C5H11-2 0 440.735 5.041 0.000 0.000 0.000 C5H11-1 0 440.735 5.041 0.000 0.000 0.000 C5H11O-1 0 495.769 5.390 0.000 0.000 0.000 P-C2H4COC2H3 0 482.331 5.306 0.000 0.000 0.000 C2H5COC2H3 0 485.716 5.327 0.000 0.000 0.000 N-C4H9CO 0 489.084 5.348 0.000 0.000 0.000 C3H6COCH3-1 0 489.084 5.348 0.000 0.000 0.000 N-C3H7COCH2 0 489.084 5.348 0.000 0.000 0.000 N-C3H7COCH3 0 492.434 5.369 0.000 0.000 0.000 C2H5COC2H4P 0 489.084 5.348 0.000 0.000 0.000 C2H5COC2H5 0 492.434 5.369 0.000 0.000 0.000 C4H8CHO-1 0 489.084 5.348 0.000 0.000 0.000 C4H8CHO-2 0 489.084 5.348 0.000 0.000 0.000 C4H8CHO-3 0 489.084 5.348 0.000 0.000 0.000 C4H8CHO-4 0 489.084 5.348 0.000 0.000 0.000 C3H6COCH3-2 0 489.084 5.348 0.000 0.000 0.000 C5H10O1-3 0 492.434 5.369 0.000 0.000 0.000 C5H10O1-4 0 492.434 5.369 0.000 0.000 0.000 N-C4H9CHO 0 492.434 5.369 0.000 0.000 0.000 C5H10OH-1 0 495.769 5.390 0.000 0.000 0.000 C5H11O2-1 0 546.691 5.698 0.000 0.000 0.000 C5H10OOH1-2 0 546.691 5.698 0.000 0.000 0.000 C5H10OOH1-3 0 546.691 5.698 0.000 0.000 0.000 C5H10OOH1-4 0 546.691 5.698 0.000 0.000 0.000 C5H11O2H-1 0 549.783 5.717 0.000 0.000 0.000 NC5KET13 0 591.463 5.959 0.000 0.000 0.000 O2C5H10OH-1 0 594.385 5.976 0.000 0.000 0.000 C5H10OOH1-3O2 0 639.455 6.230 0.000 0.000 0.000 C6H101-3 0 479.072 5.286 0.000 0.000 0.000 C6H101OOH4-3 0 582.757 5.909 0.000 0.000 0.000 C6H111-3 0 482.473 5.307 0.000 0.000 0.000 C6H101-4 0 479.072 5.286 0.000 0.000 0.000 C6H101-5 0 479.072 5.286 0.000 0.000 0.000 C6H111-5 0 482.473 5.307 0.000 0.000 0.000 C6H11O1-3 0 534.323 5.625 0.000 0.000 0.000 C6H111-6 0 482.473 5.307 0.000 0.000 0.000 C6H112O2-1 0 582.757 5.909 0.000 0.000 0.000 C6H111O2-3 0 582.757 5.909 0.000 0.000 0.000 C6H111O2-5 0 582.757 5.909 0.000 0.000 0.000 C6H111O2-6 0 582.757 5.909 0.000 0.000 0.000 C6H111-4 0 482.473 5.307 0.000 0.000 0.000 C6H111O2H-4 0 585.710 5.926 0.000 0.000 0.000 C6H111O2-4 0 582.757 5.909 0.000 0.000 0.000 C6H12OH-1 0 540.597 5.662 0.000 0.000 0.000 C6H12OOH1-2 0 588.653 5.943 0.000 0.000 0.000 C6H12-3 0 485.857 5.328 0.000 0.000 0.000 C6H13-1 0 489.224 5.349 0.000 0.000 0.000 C6H13-2 0 489.224 5.349 0.000 0.000 0.000 C6H13O-1 0 540.597 5.662 0.000 0.000 0.000 C6H13-3 0 489.224 5.349 0.000 0.000 0.000 VTHF 0 531.165 5.606 0.000 0.000 0.000 NC3H7COC2H4P 0 534.323 5.625 0.000 0.000 0.000 C6H12O1-3 0 537.467 5.643 0.000 0.000 0.000 C6H12O1-4 0 537.467 5.643 0.000 0.000 0.000 O2C6H12OH-1 0 634.020 6.200 0.000 0.000 0.000 C6H101OOH3-5 0 582.757 5.909 0.000 0.000 0.000 C6H101OOH5-3 0 582.757 5.909 0.000 0.000 0.000 C6H101OOH6-3 0 582.757 5.909 0.000 0.000 0.000 MVOX 0 531.165 5.606 0.000 0.000 0.000 C6H13O2-1 0 588.653 5.943 0.000 0.000 0.000 C6H12OOH1-3 0 588.653 5.943 0.000 0.000 0.000 C6H12OOH1-4 0 588.653 5.943 0.000 0.000 0.000 NC6KET13 0 631.232 6.184 0.000 0.000 0.000 C6H12OOH1-3O2 0 677.149 6.436 0.000 0.000 0.000 C7H15-1 0 534.454 5.625 0.000 0.000 0.000 C7H15-2 0 534.454 5.625 0.000 0.000 0.000 C7H15-3 0 534.454 5.625 0.000 0.000 0.000 C7H15-4 0 534.454 5.625 0.000 0.000 0.000 C7H14-1 0 531.297 5.606 0.000 0.000 0.000 C7H14-2 0 531.297 5.606 0.000 0.000 0.000 C7H14-3 0 531.297 5.606 0.000 0.000 0.000 C7H131-3 0 528.126 5.587 0.000 0.000 0.000 C7H131-4 0 528.126 5.587 0.000 0.000 0.000 C7H131-5 0 528.126 5.587 0.000 0.000 0.000 C7H131-6 0 528.126 5.587 0.000 0.000 0.000 C7H131-7 0 528.126 5.587 0.000 0.000 0.000 C7H132-4 0 528.126 5.587 0.000 0.000 0.000 C7H132-5 0 528.126 5.587 0.000 0.000 0.000 C7H132-6 0 528.126 5.587 0.000 0.000 0.000 C7H132-7 0 528.126 5.587 0.000 0.000 0.000 C7H133-1 0 528.126 5.587 0.000 0.000 0.000 C7H133-5 0 528.126 5.587 0.000 0.000 0.000 C7H133-6 0 528.126 5.587 0.000 0.000 0.000 C7H133-7 0 528.126 5.587 0.000 0.000 0.000 C7H13O1-3 0 576.942 5.876 0.000 0.000 0.000 C7H13O2-4 0 576.942 5.876 0.000 0.000 0.000 C7H13O3-5 0 576.942 5.876 0.000 0.000 0.000 C5H91-1 0 433.447 4.993 0.000 0.000 0.000 C7H15O2-1 0 628.552 6.169 0.000 0.000 0.000 C7H15O2-2 0 628.552 6.169 0.000 0.000 0.000 C7H15O2-3 0 628.552 6.169 0.000 0.000 0.000 C7H15O2-4 0 628.552 6.169 0.000 0.000 0.000 C7H15O-1 0 582.880 5.910 0.000 0.000 0.000 C7H15O-2 0 582.880 5.910 0.000 0.000 0.000 C7H15O-3 0 582.880 5.910 0.000 0.000 0.000 C7H15O-4 0 582.880 5.910 0.000 0.000 0.000 C7H14OOH1-2 0 628.552 6.169 0.000 0.000 0.000 C7H14OOH2-3 0 628.552 6.169 0.000 0.000 0.000 C7H14OOH3-2 0 628.552 6.169 0.000 0.000 0.000 C7H14OOH3-4 0 628.552 6.169 0.000 0.000 0.000 C7H14OOH4-3 0 628.552 6.169 0.000 0.000 0.000 C7H14OOH4-1 0 628.552 6.169 0.000 0.000 0.000 C7H14OOH3-1 0 628.552 6.169 0.000 0.000 0.000 C7H14OOH1-4 0 628.552 6.169 0.000 0.000 0.000 C7H14OOH3-6 0 628.552 6.169 0.000 0.000 0.000 C7H14OOH2-5 0 628.552 6.169 0.000 0.000 0.000 C7H14OOH3-5 0 628.552 6.169 0.000 0.000 0.000 C7H14OOH2-4 0 628.552 6.169 0.000 0.000 0.000 C7H14OOH1-3 0 628.552 6.169 0.000 0.000 0.000 C7H14OOH4-2 0 628.552 6.169 0.000 0.000 0.000 C7H14OOH1-5 0 628.552 6.169 0.000 0.000 0.000 C7H14OOH2-6 0 628.552 6.169 0.000 0.000 0.000 C7H14OOH3-7 0 628.552 6.169 0.000 0.000 0.000 C7H15O2H-1 0 631.349 6.185 0.000 0.000 0.000 C7H15O2H-2 0 631.349 6.185 0.000 0.000 0.000 C7H15O2H-3 0 631.349 6.185 0.000 0.000 0.000 C7H14O1-2 0 579.916 5.893 0.000 0.000 0.000 C7H14O2-3 0 579.916 5.893 0.000 0.000 0.000 C7H14O3-4 0 579.916 5.893 0.000 0.000 0.000 C7H14O1-3 0 579.916 5.893 0.000 0.000 0.000 C7H14O2-4 0 579.916 5.893 0.000 0.000 0.000 C7H14O3-5 0 579.916 5.893 0.000 0.000 0.000 C7H14O1-4 0 579.916 5.893 0.000 0.000 0.000 C7H14O2-5 0 579.916 5.893 0.000 0.000 0.000 C7H14O1-5 0 579.916 5.893 0.000 0.000 0.000 C7H14O2-6 0 579.916 5.893 0.000 0.000 0.000 C7H14OOH3-1O2 0 713.380 6.630 0.000 0.000 0.000 C7H14OOH4-1O2 0 713.380 6.630 0.000 0.000 0.000 C7H14OOH1-3O2 0 713.380 6.630 0.000 0.000 0.000 C7H14OOH1-4O2 0 713.380 6.630 0.000 0.000 0.000 C7H14OOH1-5O2 0 713.380 6.630 0.000 0.000 0.000 C7H14OOH2-4O2 0 713.380 6.630 0.000 0.000 0.000 C7H14OOH2-5O2 0 713.380 6.630 0.000 0.000 0.000 C7H14OOH2-6O2 0 713.380 6.630 0.000 0.000 0.000 C7H14OOH3-5O2 0 713.380 6.630 0.000 0.000 0.000 C7H14OOH3-6O2 0 713.380 6.630 0.000 0.000 0.000 C7H14OOH3-7O2 0 713.380 6.630 0.000 0.000 0.000 C7H14OOH4-2O2 0 713.380 6.630 0.000 0.000 0.000 NC7KET13 0 669.264 6.393 0.000 0.000 0.000 NC7KET14 0 669.264 6.393 0.000 0.000 0.000 NC7KET24 0 669.264 6.393 0.000 0.000 0.000 NC7KET35 0 669.264 6.393 0.000 0.000 0.000 NC7KET42 0 669.264 6.393 0.000 0.000 0.000 NC7KET26 0 669.264 6.393 0.000 0.000 0.000 NC7KET37 0 669.264 6.393 0.000 0.000 0.000 NC7KET31 0 669.264 6.393 0.000 0.000 0.000 NC7KET25 0 669.264 6.393 0.000 0.000 0.000 NC7KET36 0 669.264 6.393 0.000 0.000 0.000 N-C4H9COCH2 0 534.323 5.625 0.000 0.000 0.000 C3H6COC2H5-1 0 534.323 5.625 0.000 0.000 0.000 C7POOH15-7 0 713.380 6.630 0.000 0.000 0.000 C7POOH25-7 0 713.380 6.630 0.000 0.000 0.000 C7POOH14-2 0 713.380 6.630 0.000 0.000 0.000 C7POOH14-6 0 713.380 6.630 0.000 0.000 0.000 C7POOH15-3 0 713.380 6.630 0.000 0.000 0.000 C7POOH25-3 0 713.380 6.630 0.000 0.000 0.000 C7POOH26-4 0 713.380 6.630 0.000 0.000 0.000 C7POOH25-4 0 713.380 6.630 0.000 0.000 0.000 C7POOH14-3 0 713.380 6.630 0.000 0.000 0.000 C7H131-4OOH 0 625.746 6.153 0.000 0.000 0.000 C7H132-5OOH 0 625.746 6.153 0.000 0.000 0.000 C7H133-6OOH 0 625.746 6.153 0.000 0.000 0.000 C7H133-1OOH 0 625.746 6.153 0.000 0.000 0.000 C7O24-1OOH 0 669.264 6.393 0.000 0.000 0.000 C7O46-1OOH 0 669.264 6.393 0.000 0.000 0.000 C7O35-1OOH 0 669.264 6.393 0.000 0.000 0.000 C7O57-1OOH 0 669.264 6.393 0.000 0.000 0.000 C7O35-2OOH 0 669.264 6.393 0.000 0.000 0.000 C7O57-2OOH 0 669.264 6.393 0.000 0.000 0.000 C7O46-2OOH 0 669.264 6.393 0.000 0.000 0.000 C7O46-3OOH 0 669.264 6.393 0.000 0.000 0.000 C7H132-1OOH 0 625.746 6.153 0.000 0.000 0.000 C7H131-3OOH 0 625.746 6.153 0.000 0.000 0.000 C7H133-2OOH 0 625.746 6.153 0.000 0.000 0.000 C7H15O2H-4 0 631.349 6.185 0.000 0.000 0.000 NXC5H11CHO 0 537.467 5.643 0.000 0.000 0.000 NXC5H11CO 0 534.323 5.625 0.000 0.000 0.000 NC6KET23 0 631.232 6.184 0.000 0.000 0.000 NC6KET24 0 631.232 6.184 0.000 0.000 0.000 NC6KET25 0 631.232 6.184 0.000 0.000 0.000 NC6KET26 0 631.232 6.184 0.000 0.000 0.000 NC6KET31 0 631.232 6.184 0.000 0.000 0.000 NC6KET32 0 631.232 6.184 0.000 0.000 0.000 NC6KET34 0 631.232 6.184 0.000 0.000 0.000 NC6KET35 0 631.232 6.184 0.000 0.000 0.000 NC6D1KET35 0 625.629 6.153 0.000 0.000 0.000 NC6D1KET36 0 625.629 6.153 0.000 0.000 0.000 NC6D1KET43 0 625.629 6.153 0.000 0.000 0.000 C6H113O2H-2 0 585.710 5.926 0.000 0.000 0.000 C3H6OH 0 395.749 4.741 0.000 0.000 0.000 HOC3H6O2 0 508.675 5.469 0.000 0.000 0.000 N-C5H12 0 444.347 5.064 0.000 0.000 0.000 C5H11-3 0 440.735 5.041 0.000 0.000 0.000 C5H9O2-4 0 489.084 5.348 0.000 0.000 0.000 C5H11O-2 0 495.769 5.390 0.000 0.000 0.000 C5H11O-3 0 495.769 5.390 0.000 0.000 0.000 C5H11O2-2 0 546.691 5.698 0.000 0.000 0.000 C5H11O2H-2 0 549.783 5.717 0.000 0.000 0.000 C5H11O2-3 0 546.691 5.698 0.000 0.000 0.000 C5H11O2H-3 0 549.783 5.717 0.000 0.000 0.000 C5H10OOH1-5 0 546.691 5.698 0.000 0.000 0.000 C5H10OOH2-1 0 546.691 5.698 0.000 0.000 0.000 C5H10OOH2-3 0 546.691 5.698 0.000 0.000 0.000 C5H10OOH2-4 0 546.691 5.698 0.000 0.000 0.000 C5H10OOH2-5 0 546.691 5.698 0.000 0.000 0.000 C5H10OOH3-1 0 546.691 5.698 0.000 0.000 0.000 C5H10OOH3-2 0 546.691 5.698 0.000 0.000 0.000 C5H10O1-2 0 492.434 5.369 0.000 0.000 0.000 C5H10O1-5 0 492.434 5.369 0.000 0.000 0.000 C5H10O2-3 0 492.434 5.369 0.000 0.000 0.000 C5H10O2-4 0 492.434 5.369 0.000 0.000 0.000 C5H10OOH1-2O2 0 639.455 6.230 0.000 0.000 0.000 C5H10OOH1-4O2 0 639.455 6.230 0.000 0.000 0.000 C5H10OOH1-5O2 0 639.455 6.230 0.000 0.000 0.000 C5H10OOH2-1O2 0 639.455 6.230 0.000 0.000 0.000 C5H10OOH2-3O2 0 639.455 6.230 0.000 0.000 0.000 C5H10OOH2-4O2 0 639.455 6.230 0.000 0.000 0.000 C5H10OOH2-5O2 0 639.455 6.230 0.000 0.000 0.000 C5H10OOH3-1O2 0 639.455 6.230 0.000 0.000 0.000 C5H10OOH3-2O2 0 639.455 6.230 0.000 0.000 0.000 NC5KET12 0 591.463 5.959 0.000 0.000 0.000 NC5KET14 0 591.463 5.959 0.000 0.000 0.000 NC5KET15 0 591.463 5.959 0.000 0.000 0.000 NC5KET21 0 591.463 5.959 0.000 0.000 0.000 NC5KET23 0 591.463 5.959 0.000 0.000 0.000 NC5KET24 0 591.463 5.959 0.000 0.000 0.000 NC5KET25 0 591.463 5.959 0.000 0.000 0.000 NC5KET31 0 591.463 5.959 0.000 0.000 0.000 NC5KET32 0 591.463 5.959 0.000 0.000 0.000 C5H10OH-2 0 495.769 5.390 0.000 0.000 0.000 O2C5H10OH-2 0 594.385 5.976 0.000 0.000 0.000 N-C6H14 0 492.574 5.370 0.000 0.000 0.000 C6H13O2H-1 0 591.585 5.960 0.000 0.000 0.000 C6H13O2-2 0 588.653 5.943 0.000 0.000 0.000 C6H13O2H-2 0 591.585 5.960 0.000 0.000 0.000 C6H13O2-3 0 588.653 5.943 0.000 0.000 0.000 C6H13O2H-3 0 591.585 5.960 0.000 0.000 0.000 C6H13O-2 0 540.597 5.662 0.000 0.000 0.000 C6H13O-3 0 540.597 5.662 0.000 0.000 0.000 C6H112-4 0 482.473 5.307 0.000 0.000 0.000 C6H112-5 0 482.473 5.307 0.000 0.000 0.000 C6H112-6 0 482.473 5.307 0.000 0.000 0.000 C6H113-1 0 482.473 5.307 0.000 0.000 0.000 C6H11O2-4 0 534.323 5.625 0.000 0.000 0.000 C6H12OOH1-5 0 588.653 5.943 0.000 0.000 0.000 C6H12OOH2-1 0 588.653 5.943 0.000 0.000 0.000 C6H12OOH2-3 0 588.653 5.943 0.000 0.000 0.000 C6H12OOH2-4 0 588.653 5.943 0.000 0.000 0.000 C6H12OOH2-5 0 588.653 5.943 0.000 0.000 0.000 C6H12OOH2-6 0 588.653 5.943 0.000 0.000 0.000 C6H12OOH3-1 0 588.653 5.943 0.000 0.000 0.000 C6H12OOH3-2 0 588.653 5.943 0.000 0.000 0.000 C6H12OOH3-4 0 588.653 5.943 0.000 0.000 0.000 C6H12OOH3-5 0 588.653 5.943 0.000 0.000 0.000 C6H12OOH3-6 0 588.653 5.943 0.000 0.000 0.000 C6H12O1-2 0 537.467 5.643 0.000 0.000 0.000 C6H12O1-5 0 537.467 5.643 0.000 0.000 0.000 C6H12O2-3 0 537.467 5.643 0.000 0.000 0.000 C6H12O2-4 0 537.467 5.643 0.000 0.000 0.000 C6H12O2-5 0 537.467 5.643 0.000 0.000 0.000 C6H12O3-4 0 537.467 5.643 0.000 0.000 0.000 C6H12OOH1-2O2 0 677.149 6.436 0.000 0.000 0.000 C6H12OOH1-4O2 0 677.149 6.436 0.000 0.000 0.000 C6H12OOH1-5O2 0 677.149 6.436 0.000 0.000 0.000 C6H12OOH2-1O2 0 677.149 6.436 0.000 0.000 0.000 C6H12OOH2-3O2 0 677.149 6.436 0.000 0.000 0.000 C6H12OOH2-4O2 0 677.149 6.436 0.000 0.000 0.000 C6H12OOH2-5O2 0 677.149 6.436 0.000 0.000 0.000 C6H12OOH2-6O2 0 677.149 6.436 0.000 0.000 0.000 C6H12OOH3-1O2 0 677.149 6.436 0.000 0.000 0.000 C6H12OOH3-2O2 0 677.149 6.436 0.000 0.000 0.000 C6H12OOH3-4O2 0 677.149 6.436 0.000 0.000 0.000 C6H12OOH3-5O2 0 677.149 6.436 0.000 0.000 0.000 C6H12OOH3-6O2 0 677.149 6.436 0.000 0.000 0.000 NC6KET12 0 631.232 6.184 0.000 0.000 0.000 NC6KET14 0 631.232 6.184 0.000 0.000 0.000 NC6KET15 0 631.232 6.184 0.000 0.000 0.000 NC6KET21 0 631.232 6.184 0.000 0.000 0.000 NC6KET36 0 631.232 6.184 0.000 0.000 0.000 C6H12OH-2 0 540.597 5.662 0.000 0.000 0.000 O2C6H12OH-2 0 634.020 6.200 0.000 0.000 0.000 C6H12OH-3 0 540.597 5.662 0.000 0.000 0.000 O2C6H12OH-3 0 634.020 6.200 0.000 0.000 0.000 A-C3H5CO 0 433.294 4.992 0.000 0.000 0.000 C2H3CHCHO 0 433.294 4.992 0.000 0.000 0.000 C3H6COCH3-3 0 489.084 5.348 0.000 0.000 0.000 C2H5COC2H4S 0 489.084 5.348 0.000 0.000 0.000 S-C2H4COC2H3 0 482.331 5.306 0.000 0.000 0.000 C6H113O2-2 0 582.757 5.909 0.000 0.000 0.000 C6H112O2-4 0 582.757 5.909 0.000 0.000 0.000 C6H112O2-5 0 582.757 5.909 0.000 0.000 0.000 C6H112O2-6 0 582.757 5.909 0.000 0.000 0.000 C6H113O2-1 0 582.757 5.909 0.000 0.000 0.000 C6H102-4 0 479.072 5.286 0.000 0.000 0.000 C6H101OOH3-4 0 582.757 5.909 0.000 0.000 0.000 C6H101OOH3-6 0 582.757 5.909 0.000 0.000 0.000 C6H101OOH4-5 0 582.757 5.909 0.000 0.000 0.000 C6H101OOH4-6 0 582.757 5.909 0.000 0.000 0.000 C6H101OOH5-4 0 582.757 5.909 0.000 0.000 0.000 C6H101OOH5-6 0 582.757 5.909 0.000 0.000 0.000 C6H101OOH6-4 0 582.757 5.909 0.000 0.000 0.000 C6H101OOH6-5 0 582.757 5.909 0.000 0.000 0.000 C6H102OOH4-5 0 582.757 5.909 0.000 0.000 0.000 C6H102OOH4-6 0 582.757 5.909 0.000 0.000 0.000 C6H102OOH5-4 0 582.757 5.909 0.000 0.000 0.000 C6H102OOH5-6 0 582.757 5.909 0.000 0.000 0.000 C6H102OOH6-4 0 582.757 5.909 0.000 0.000 0.000 C6H102OOH6-5 0 582.757 5.909 0.000 0.000 0.000 C6H103OOH1-2 0 582.757 5.909 0.000 0.000 0.000 C6H103OOH2-1 0 582.757 5.909 0.000 0.000 0.000 ETES1 0 531.165 5.606 0.000 0.000 0.000 MVO- 0 531.165 5.606 0.000 0.000 0.000 EDHF 0 531.165 5.606 0.000 0.000 0.000 C6H101OOH3-4O2 0 671.825 6.407 0.000 0.000 0.000 C6H101OOH3-5O2 0 671.825 6.407 0.000 0.000 0.000 C6H101OOH3-6O2 0 671.825 6.407 0.000 0.000 0.000 C6H101OOH4-3O2 0 671.825 6.407 0.000 0.000 0.000 C6H101OOH4-5O2 0 671.825 6.407 0.000 0.000 0.000 C6H101OOH4-6O2 0 671.825 6.407 0.000 0.000 0.000 C6H101OOH5-3O2 0 671.825 6.407 0.000 0.000 0.000 C6H101OOH5-4O2 0 671.825 6.407 0.000 0.000 0.000 C6H101OOH5-6O2 0 671.825 6.407 0.000 0.000 0.000 C6H101OOH6-3O2 0 671.825 6.407 0.000 0.000 0.000 C6H101OOH6-4O2 0 671.825 6.407 0.000 0.000 0.000 C6H101OOH6-5O2 0 671.825 6.407 0.000 0.000 0.000 C6H102OOH4-5O2 0 671.825 6.407 0.000 0.000 0.000 C6H102OOH4-6O2 0 671.825 6.407 0.000 0.000 0.000 C6H102OOH5-4O2 0 671.825 6.407 0.000 0.000 0.000 C6H102OOH5-6O2 0 671.825 6.407 0.000 0.000 0.000 C6H102OOH6-4O2 0 671.825 6.407 0.000 0.000 0.000 C6H102OOH6-5O2 0 671.825 6.407 0.000 0.000 0.000 C6H103OOH2-1O2 0 671.825 6.407 0.000 0.000 0.000 C6H103OOH1-2O2 0 671.825 6.407 0.000 0.000 0.000 NC6D1KET34 0 625.629 6.153 0.000 0.000 0.000 NC6D1KET45 0 625.629 6.153 0.000 0.000 0.000 NC6D1KET46 0 625.629 6.153 0.000 0.000 0.000 NC6D1KET53 0 625.629 6.153 0.000 0.000 0.000 NC6D1KET54 0 625.629 6.153 0.000 0.000 0.000 NC6D1KET56 0 625.629 6.153 0.000 0.000 0.000 NC6D1KET63 0 625.629 6.153 0.000 0.000 0.000 NC6D1KET64 0 625.629 6.153 0.000 0.000 0.000 NC6D1KET65 0 625.629 6.153 0.000 0.000 0.000 NC6D2KET45 0 625.629 6.153 0.000 0.000 0.000 NC6D2KET46 0 625.629 6.153 0.000 0.000 0.000 NC6D2KET54 0 625.629 6.153 0.000 0.000 0.000 NC6D2KET56 0 625.629 6.153 0.000 0.000 0.000 NC6D2KET64 0 625.629 6.153 0.000 0.000 0.000 NC6D2KET65 0 625.629 6.153 0.000 0.000 0.000 NC6D3KET21 0 625.629 6.153 0.000 0.000 0.000 NC6D3KET12 0 625.629 6.153 0.000 0.000 0.000 C4H7CHO1-4 0 485.716 5.327 0.000 0.000 0.000 C6H111O2H-5 0 585.710 5.926 0.000 0.000 0.000 C6H111O2H-6 0 585.710 5.926 0.000 0.000 0.000 C6H112O2H-5 0 585.710 5.926 0.000 0.000 0.000 C6H112O2H-6 0 585.710 5.926 0.000 0.000 0.000 C6H112O2H-4 0 585.710 5.926 0.000 0.000 0.000 C6H113O2H-1 0 585.710 5.926 0.000 0.000 0.000 C2H3COC3H7 0 531.165 5.606 0.000 0.000 0.000 N-C5H11CHO 0 537.467 5.643 0.000 0.000 0.000 C7H14OOH2-1 0 628.552 6.169 0.000 0.000 0.000 C7H14OOH1-2O2 0 713.380 6.630 0.000 0.000 0.000 C7H14OOH2-1O2 0 713.380 6.630 0.000 0.000 0.000 C7H14OOH2-3O2 0 713.380 6.630 0.000 0.000 0.000 C7H14OOH3-2O2 0 713.380 6.630 0.000 0.000 0.000 C7H14OOH3-4O2 0 713.380 6.630 0.000 0.000 0.000 C7H14OOH4-3O2 0 713.380 6.630 0.000 0.000 0.000 NC7KET12 0 669.264 6.393 0.000 0.000 0.000 NC7KET15 0 669.264 6.393 0.000 0.000 0.000 NC7KET21 0 669.264 6.393 0.000 0.000 0.000 NC7KET23 0 669.264 6.393 0.000 0.000 0.000 NC7KET32 0 669.264 6.393 0.000 0.000 0.000 NC7KET34 0 669.264 6.393 0.000 0.000 0.000 NC7KET41 0 669.264 6.393 0.000 0.000 0.000 NC7KET43 0 669.264 6.393 0.000 0.000 0.000 N-C5H11CO 0 534.323 5.625 0.000 0.000 0.000 C7POOH12-4 0 713.380 6.630 0.000 0.000 0.000 C7POOH12-3 0 713.380 6.630 0.000 0.000 0.000 C7POOH23-1 0 713.380 6.630 0.000 0.000 0.000 C7POOH23-5 0 713.380 6.630 0.000 0.000 0.000 C7POOH23-4 0 713.380 6.630 0.000 0.000 0.000 C7POOH34-2 0 713.380 6.630 0.000 0.000 0.000 C7POOH34-6 0 713.380 6.630 0.000 0.000 0.000 C7POOH34-1 0 713.380 6.630 0.000 0.000 0.000 C7POOH34-5 0 713.380 6.630 0.000 0.000 0.000 C7H132-4OOH 0 625.746 6.153 0.000 0.000 0.000 C7H133-5OOH 0 625.746 6.153 0.000 0.000 0.000 C7O13-2OOH 0 669.264 6.393 0.000 0.000 0.000 C7O24-3OOH 0 669.264 6.393 0.000 0.000 0.000 C7O13-4OOH 0 669.264 6.393 0.000 0.000 0.000 C7O35-4OOH 0 669.264 6.393 0.000 0.000 0.000 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!C4 C5 CAI ET AL.!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! O2CHO 0 403.204 4.792 0.000 0.000 0.000 HO2CHO 0 407.054 4.818 0.000 0.000 0.000 OCHO 0 338.005 4.334 0.000 0.000 0.000 HOCH2O 0 346.703 4.398 0.000 0.000 0.000 HOCHO 0 342.374 4.366 0.000 0.000 0.000 OCH2O2H 0 410.877 4.844 0.000 0.000 0.000 HOCH2O2 0 410.877 4.844 0.000 0.000 0.000 HOCH2O2H 0 414.676 4.869 0.000 0.000 0.000 CH3O2H 0 350.993 4.428 0.000 0.000 0.000 C2H5O2 0 403.365 4.793 0.000 0.000 0.000 C2H5O2H 0 407.213 4.819 0.000 0.000 0.000 C2H4O2H 0 403.365 4.793 0.000 0.000 0.000 C2H4O1-2 0 333.779 4.304 0.000 0.000 0.000 C2H3O1-2 0 329.328 4.271 0.000 0.000 0.000 CH3CO 0 329.328 4.271 0.000 0.000 0.000 CH3CO3 0 454.613 5.131 0.000 0.000 0.000 CH3CO3H 0 458.145 5.153 0.000 0.000 0.000 CH3CO2 0 395.586 4.740 0.000 0.000 0.000 C2H5OH 0 342.555 4.368 0.000 0.000 0.000 P-C2H4OH 0 338.188 4.336 0.000 0.000 0.000 S-C2H4OH 0 338.188 4.336 0.000 0.000 0.000 O2C2H4OH 0 461.657 5.176 0.000 0.000 0.000 CH3COCH3 0 391.819 4.715 0.000 0.000 0.000 CH3COCH2 0 387.860 4.687 0.000 0.000 0.000 CH3COCH2O2 0 502.115 5.429 0.000 0.000 0.000 CH3COCH2O2H 0 505.403 5.449 0.000 0.000 0.000 CH3COCH2O 0 447.639 5.086 0.000 0.000 0.000 C2H3CO 0 379.854 4.632 0.000 0.000 0.000 C2H5CHO 0 391.819 4.715 0.000 0.000 0.000 C2H5CO 0 387.860 4.687 0.000 0.000 0.000 CH3OCH3 0 342.555 4.368 0.000 0.000 0.000 CH3OCH2 0 338.188 4.336 0.000 0.000 0.000 CH3OCH2O2 0 461.657 5.176 0.000 0.000 0.000 CH3OCH2O2H 0 465.150 5.198 0.000 0.000 0.000 CH3OCH2O 0 403.365 4.793 0.000 0.000 0.000 CH3OCHO 0 399.489 4.767 0.000 0.000 0.000 CH2OCH2O2H 0 461.657 5.176 0.000 0.000 0.000 O2CH2OCH2O2H 0 564.683 5.804 0.000 0.000 0.000 HO2CH2OCHO 0 511.797 5.488 0.000 0.000 0.000 OCH2OCHO 0 454.613 5.131 0.000 0.000 0.000 HOCH2OCO 0 454.613 5.131 0.000 0.000 0.000 CH2OCHO 0 395.586 4.740 0.000 0.000 0.000 CH3OCO 0 395.586 4.740 0.000 0.000 0.000 I-C3H7 0 329.514 4.272 0.000 0.000 0.000 N-C3H7O2 0 454.761 5.132 0.000 0.000 0.000 N-C3H7O2H 0 458.292 5.154 0.000 0.000 0.000 I-C3H7O2 0 454.761 5.132 0.000 0.000 0.000 I-C3H7O2H 0 458.292 5.154 0.000 0.000 0.000 CH3CHCO 0 383.872 4.660 0.000 0.000 0.000 C3H6O1-2 0 391.819 4.715 0.000 0.000 0.000 N-C3H7O 0 395.749 4.741 0.000 0.000 0.000 I-C3H7O 0 395.749 4.741 0.000 0.000 0.000 C3H6OOH1-2 0 454.761 5.132 0.000 0.000 0.000 C3H6OOH1-3 0 454.761 5.132 0.000 0.000 0.000 C3H6OOH2-1 0 454.761 5.132 0.000 0.000 0.000 C3H6OOH2-2 0 454.761 5.132 0.000 0.000 0.000 C3H6O1-3 0 391.819 4.715 0.000 0.000 0.000 C2H3OOH 0 399.489 4.767 0.000 0.000 0.000 C3H6OOH1-2O2 0 558.732 5.769 0.000 0.000 0.000 C3H6OOH1-3O2 0 558.732 5.769 0.000 0.000 0.000 C3H6OOH2-1O2 0 558.732 5.769 0.000 0.000 0.000 C3KET12 0 505.403 5.449 0.000 0.000 0.000 C3KET13 0 505.403 5.449 0.000 0.000 0.000 C3KET21 0 505.403 5.449 0.000 0.000 0.000 C3H51-2J3OOH 0 558.732 5.769 0.000 0.000 0.000 A-C3H5OOH 0 451.210 5.109 0.000 0.000 0.000 C3H52-1J3OOH 0 558.732 5.769 0.000 0.000 0.000 C4H10 0 391.983 4.716 0.000 0.000 0.000 P-C4H9 0 388.026 4.689 0.000 0.000 0.000 S-C4H9 0 388.026 4.689 0.000 0.000 0.000 P-C4H9O2 0 502.252 5.430 0.000 0.000 0.000 P-C4H9O2H 0 505.540 5.450 0.000 0.000 0.000 S-C4H9O2 0 502.252 5.430 0.000 0.000 0.000 S-C4H9O2H 0 505.540 5.450 0.000 0.000 0.000 C4H8-1 0 384.039 4.661 0.000 0.000 0.000 C4H8-2 0 384.039 4.661 0.000 0.000 0.000 C4H71-3 0 380.022 4.633 0.000 0.000 0.000 C4H71-1 0 380.022 4.633 0.000 0.000 0.000 C4H71-2 0 380.022 4.633 0.000 0.000 0.000 C4H71-4 0 380.022 4.633 0.000 0.000 0.000 C4H8O1-2 0 444.197 5.063 0.000 0.000 0.000 C4H8O2-3 0 444.197 5.063 0.000 0.000 0.000 P-C4H8OH 0 447.788 5.087 0.000 0.000 0.000 S-C4H8OH 0 447.788 5.087 0.000 0.000 0.000 C4H8OH-1O2 0 552.735 5.734 0.000 0.000 0.000 C4H8OH-2O2 0 552.735 5.734 0.000 0.000 0.000 C4H72-2 0 380.022 4.633 0.000 0.000 0.000 C4H7O 0 440.584 5.040 0.000 0.000 0.000 C4H8O1-3 0 444.197 5.063 0.000 0.000 0.000 C4H8O1-4 0 444.197 5.063 0.000 0.000 0.000 P-C4H9O 0 447.788 5.087 0.000 0.000 0.000 S-C4H9O 0 447.788 5.087 0.000 0.000 0.000 C4H8OOH1-2 0 502.252 5.430 0.000 0.000 0.000 C4H8OOH1-3 0 502.252 5.430 0.000 0.000 0.000 C4H8OOH1-4 0 502.252 5.430 0.000 0.000 0.000 C4H8OOH2-1 0 502.252 5.430 0.000 0.000 0.000 C4H8OOH2-3 0 502.252 5.430 0.000 0.000 0.000 C4H8OOH2-4 0 502.252 5.430 0.000 0.000 0.000 C4H8OOH1-1 0 502.252 5.430 0.000 0.000 0.000 N-C3H7CHO 0 444.197 5.063 0.000 0.000 0.000 C4H8OOH2-2 0 502.252 5.430 0.000 0.000 0.000 C2H5COCH3 0 444.197 5.063 0.000 0.000 0.000 C4H8OOH1-2O2 0 600.078 6.009 0.000 0.000 0.000 C4H8OOH1-3O2 0 600.078 6.009 0.000 0.000 0.000 C4H8OOH1-4O2 0 600.078 6.009 0.000 0.000 0.000 C4H8OOH2-1O2 0 600.078 6.009 0.000 0.000 0.000 C4H8OOH2-3O2 0 600.078 6.009 0.000 0.000 0.000 C4H8OOH2-4O2 0 600.078 6.009 0.000 0.000 0.000 NC4KET12 0 549.655 5.716 0.000 0.000 0.000 NC4KET13 0 549.655 5.716 0.000 0.000 0.000 NC4KET14 0 549.655 5.716 0.000 0.000 0.000 NC4KET21 0 549.655 5.716 0.000 0.000 0.000 NC4KET23 0 549.655 5.716 0.000 0.000 0.000 NC4KET24 0 549.655 5.716 0.000 0.000 0.000 CH2CH2CHO 0 387.860 4.687 0.000 0.000 0.000 CH2CH2COCH3 0 440.584 5.040 0.000 0.000 0.000 CH3CHCOCH3 0 440.584 5.040 0.000 0.000 0.000 C2H5COCH2 0 440.584 5.040 0.000 0.000 0.000 CH3CHOOCOCH3 0 546.562 5.698 0.000 0.000 0.000 CH2CHOOHCOCH3 0 546.562 5.698 0.000 0.000 0.000 C2H3COCH3 0 436.950 5.016 0.000 0.000 0.000 N-C3H7CO 0 440.584 5.040 0.000 0.000 0.000 C3H6CHO-1 0 440.584 5.040 0.000 0.000 0.000 C3H6CHO-2 0 440.584 5.040 0.000 0.000 0.000 C3H6CHO-3 0 440.584 5.040 0.000 0.000 0.000 C2H5CHCO 0 436.950 5.016 0.000 0.000 0.000 S-C3H5CHO 0 436.950 5.016 0.000 0.000 0.000 S-C3H5CO 0 433.294 4.992 0.000 0.000 0.000 I-C4H10 0 391.983 4.716 0.000 0.000 0.000 T-C4H9 0 388.026 4.689 0.000 0.000 0.000 I-C4H9 0 388.026 4.689 0.000 0.000 0.000 I-C4H9O2 0 502.252 5.430 0.000 0.000 0.000 I-C4H9O2H 0 505.540 5.450 0.000 0.000 0.000 T-C4H9O2 0 502.252 5.430 0.000 0.000 0.000 T-C4H9O2H 0 505.540 5.450 0.000 0.000 0.000 I-C4H9O 0 447.788 5.087 0.000 0.000 0.000 T-C4H9O 0 447.788 5.087 0.000 0.000 0.000 I-C4H8 0 384.039 4.661 0.000 0.000 0.000 I-C4H7 0 380.022 4.633 0.000 0.000 0.000 I-C4H7O 0 440.584 5.040 0.000 0.000 0.000 C-C4H8O 0 444.197 5.063 0.000 0.000 0.000 I-C3H7CHO 0 444.197 5.063 0.000 0.000 0.000 I-C4H8O 0 444.197 5.063 0.000 0.000 0.000 I-C3H6CHO 0 440.584 5.040 0.000 0.000 0.000 T-C3H6CHO 0 440.584 5.040 0.000 0.000 0.000 I-C3H7CO 0 440.584 5.040 0.000 0.000 0.000 I-C4H8OH 0 447.788 5.087 0.000 0.000 0.000 I-O2C4H8OH 0 552.735 5.734 0.000 0.000 0.000 IC4H8O2H-I 0 502.252 5.430 0.000 0.000 0.000 TC4H8O2H-I 0 502.252 5.430 0.000 0.000 0.000 IC4H8O2H-T 0 502.252 5.430 0.000 0.000 0.000 IC4H8OOH-IO2 0 600.078 6.009 0.000 0.000 0.000 TC4H8OOH-IO2 0 600.078 6.009 0.000 0.000 0.000 IC4H8OOH-TO2 0 600.078 6.009 0.000 0.000 0.000 IC4KETII 0 549.655 5.716 0.000 0.000 0.000 IC4KETIT 0 549.655 5.716 0.000 0.000 0.000 TIC4H7Q2-I 0 600.078 6.009 0.000 0.000 0.000 I-C4H7OOH 0 498.949 5.410 0.000 0.000 0.000 IIC4H7Q2-I 0 600.078 6.009 0.000 0.000 0.000 IIC4H7Q2-T 0 600.078 6.009 0.000 0.000 0.000 CH2O2H 0 346.703 4.398 0.000 0.000 0.000 I-C3H6CO 0 436.950 5.016 0.000 0.000 0.000 I-C3H5CHO 0 436.950 5.016 0.000 0.000 0.000 I-C4H6OH 0 440.584 5.040 0.000 0.000 0.000 I-C4H7OH 0 444.197 5.063 0.000 0.000 0.000 I-C3H5CO 0 433.294 4.992 0.000 0.000 0.000 T-C3H6OCHO 0 495.630 5.389 0.000 0.000 0.000 T-C3H6OHCHO 0 498.949 5.410 0.000 0.000 0.000 T-C3H6OH 0 395.749 4.741 0.000 0.000 0.000 I-C3H5OH 0 391.819 4.715 0.000 0.000 0.000 T-C3H6O2CHO 0 546.562 5.698 0.000 0.000 0.000 I-C3H5O2HCHO 0 546.562 5.698 0.000 0.000 0.000 T-C3H6O2HCO 0 546.562 5.698 0.000 0.000 0.000 T-C4H8CHO 0 489.084 5.348 0.000 0.000 0.000 O2C4H8CHO 0 588.531 5.942 0.000 0.000 0.000 O2HC4H8CO 0 588.531 5.942 0.000 0.000 0.000 CH2CCH2OH 0 387.860 4.687 0.000 0.000 0.000 C3H5OH 0 391.819 4.715 0.000 0.000 0.000 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!2-MF AND FURAN!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! CHCHCHO 2 443.200 4.120 0.000 0.000 1.000 CH2CHCO 2 443.200 4.120 0.000 0.000 1.000 C5H7 2 408.000 5.200 0.000 0.000 1.000 CH2CHCH2CHO 2 496.000 5.200 0.000 0.000 1.000 OC5H7O 2 496.000 5.200 0.000 0.000 1.000 OC4H6O 2 496.000 5.200 0.000 0.000 1.000 OC4H5O 2 496.000 5.200 0.000 0.000 1.000 O2CCHOOJ 2 470.600 4.410 0.000 0.000 1.500 C4H612 2 357.000 5.180 0.000 0.000 1.000 CH3CHCHCHO 1 357.000 5.180 0.000 0.000 1.000 CH2CHCHCHO 1 357.000 5.180 0.000 0.000 1.000 E2F 2 501.000 5.3 0.000 0.000 1.000 E2F2J-A 2 501.000 5.3 0.000 0.000 1.000 E2F2J-P 2 501.000 5.3 0.000 0.000 1.000 V2F 2 501.000 5.3 0.000 0.000 1.000 MF2 2 501.000 5.3 0.000 0.000 1.000 MF2ACAR5 2 501.000 5.3 0.000 0.000 1.000 MF22J 2 501.000 5.3 0.000 0.000 1.000 MF23J 2 501.000 5.3 0.000 0.000 1.000 MF24J 2 501.000 5.3 0.000 0.000 1.000 MF25J 2 501.000 5.3 0.000 0.000 1.000 HMFURAN 2 501.000 5.3 0.000 0.000 1.000 HMFURAN-S 2 501.000 5.3 0.000 0.000 1.000 MF22OJ 2 501.000 5.3 0.000 0.000 1.000 F2CJO 2 501.000 5.3 0.000 0.000 1.000 MF25OJ 2 501.000 5.3 0.000 0.000 1.000 F2OH 2 501.000 5.3 0.000 0.000 1.000 F2OJ 2 501.000 5.3 0.000 0.000 1.000 MF22H 2 501.000 5.3 0.000 0.000 1.000 MF23H 2 501.000 5.3 0.000 0.000 1.000 MF24H 2 501.000 5.3 0.000 0.000 1.000 MF25H 2 501.000 5.3 0.000 0.000 1.000 MF22OH3J 2 501.000 5.3 0.000 0.000 1.000 MF25OH4J 2 501.000 5.3 0.000 0.000 1.000 MF24OH5J 2 501.000 5.3 0.000 0.000 1.000 MF23OH2J 2 501.000 5.3 0.000 0.000 1.000 H45DE3O 2 377.292 6.074 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 583.871K PC= 39.209BAR VC= 338.500CM3/MOL TB= 390.500K (CSH3R, CSH2R2, KETONE_CCENTERED, KETONE_OCENTERED, CDHR2, CDDR2, CDH2R) H23DE1O 2 374.834 6.043 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 586.255K PC= 40.261BAR VC= 348.500CM3/MOL TB= 392.770K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CDHR2, CDDR2, CDHR2, CSH2R2, CSH3R) H145TE3O 2 383.558 5.953 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 584.896K PC= 41.356BAR VC= 319.500CM3/MOL TB= 387.180K (CDH2R, CDHR2, KETONE_CCENTERED, KETONE_OCENTERED, CDHR2, CDDR2, CDH2R) H235TE1O 2 356.500 6.251 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 570.955K PC= 35.942BAR VC= 368.500CM3/MOL TB= 389.500K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CSH2R2, CDHR2, CDHR2, CSH2R2, CSH3R) P3E25O 2 366.146 6.061 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 616.249K PC= 43.916BAR VC= 318.500CM3/MOL TB= 420.490K (CSH3R, KETONE_CCENTERED, KETONE_OCENTERED, CDHR2, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED) P3E25O1J 2 362.326 5.988 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 616.249K PC= 45.839BAR VC= 318.500CM3/MOL TB= 420.490K (CSH3R, KETONE_CCENTERED, KETONE_OCENTERED, CDHR2, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED) P3E25O5J 2 362.326 5.988 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 616.249K PC= 45.839BAR VC= 318.500CM3/MOL TB= 420.490K (CSH3R, KETONE_CCENTERED, KETONE_OCENTERED, CDHR2, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED) P3E15O1J 2 349.121 5.948 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 605.574K PC= 46.530BAR VC= 329.500CM3/MOL TB= 415.280K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CSH2R2, CDHR2, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED) P4E1O3J-C1 2 339.279 5.811 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 535.691K PC= 41.623BAR VC= 313.500CM3/MOL TB= 359.140K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CSH2R2, CSH2R2, CDHR2, CDH2R) P4E1O3J-C2 2 339.279 5.811 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 535.691K PC= 41.623BAR VC= 313.500CM3/MOL TB= 359.140K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CSH2R2, CSH2R2, CDHR2, CDH2R) P24DE1O1J 2 355.743 5.702 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 549.541K PC= 44.563BAR VC= 293.500CM3/MOL TB= 363.300K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CDHR2, CDHR2, CDHR2, CDH2R) P23DE1O-T 2 371.990 5.687 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 564.613K PC= 45.654BAR VC= 292.500CM3/MOL TB= 369.890K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CDHR2, CDDR2, CDHR2, CSH3R) P3E1O2J-C1 2 350.062 5.824 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 548.861K PC= 42.166BAR VC= 312.500CM3/MOL TB= 366.620K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CDHR2, CDHR2, CSH2R2, CSH3R) P3E1O2J-C2 2 350.062 5.824 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 548.861K PC= 42.166BAR VC= 312.500CM3/MOL TB= 366.620K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CDHR2, CDHR2, CSH2R2, CSH3R) P3E1O2J-C3 2 350.062 5.824 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 548.861K PC= 42.166BAR VC= 312.500CM3/MOL TB= 366.620K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CDHR2, CDHR2, CSH2R2, CSH3R) P3E1O2J-C4 2 350.062 5.824 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 548.861K PC= 42.166BAR VC= 312.500CM3/MOL TB= 366.620K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CDHR2, CDHR2, CSH2R2, CSH3R) P3E1O2J-T1 2 350.062 5.824 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 548.861K PC= 42.166BAR VC= 312.500CM3/MOL TB= 366.620K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CDHR2, CDHR2, CSH2R2, CSH3R) P14DE1O3J-C1 2 355.743 5.702 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 549.541K PC= 44.563BAR VC= 293.500CM3/MOL TB= 363.300K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CDHR2, CDHR2, CDHR2, CDH2R) P14DE1O3J-C2 2 355.743 5.702 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 549.541K PC= 44.563BAR VC= 293.500CM3/MOL TB= 363.300K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CDHR2, CDHR2, CDHR2, CDH2R) P34DE2O-T 2 374.259 5.720 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 562.185K PC= 44.385BAR VC= 282.500CM3/MOL TB= 367.620K (CSH3R, KETONE_CCENTERED, KETONE_OCENTERED, CDHR2, CDDR2, CDH2R) P4E2O5J-C1 2 352.253 5.855 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 546.412K PC= 41.039BAR VC= 302.500CM3/MOL TB= 364.350K (CSH3R, KETONE_CCENTERED, KETONE_OCENTERED, CSH2R2, CDHR2, CDH2R) P4E2O5J-C2 2 352.253 5.855 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 546.412K PC= 41.039BAR VC= 302.500CM3/MOL TB= 364.350K (CSH3R, KETONE_CCENTERED, KETONE_OCENTERED, CSH2R2, CDHR2, CDH2R) P4E2O5J-C3 2 352.253 5.855 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 546.412K PC= 41.039BAR VC= 302.500CM3/MOL TB= 364.350K (CSH3R, KETONE_CCENTERED, KETONE_OCENTERED, CSH2R2, CDHR2, CDH2R) CYC-C5H8O2J 2 417.557 5.687 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 622.273K PC= 49.733BAR VC= 264.500CM3/MOL TB= 401.570K (KETONE_OCENTERED, KETONE_RING, CSRINGH2R2, CSRINGH2R2, CSRINGH2R2, CSRINGH2R2) P4E2O1J-C1 2 309.092 5.959 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 570.610K PC= 45.347BAR VC= 297.500CM3/MOL TB= 399.220K (CDH2R, CDR3, ALCOHOL, CSH2R2, CDHR2, CDH2R) P4E2O1J-C2 2 309.092 5.959 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 570.610K PC= 45.347BAR VC= 297.500CM3/MOL TB= 399.220K (CDH2R, CDR3, ALCOHOL, CSH2R2, CDHR2, CDH2R) P4E1O1J 2 339.279 5.811 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 535.691K PC= 41.623BAR VC= 313.500CM3/MOL TB= 359.140K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CSH2R2, CSH2R2, CDHR2, CDH2R) P3E1O4J-C1 2 350.062 5.824 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 548.861K PC= 42.166BAR VC= 312.500CM3/MOL TB= 366.620K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CSH2R2, CDHR2, CDHR2, CSH3R) P3E1O4J-C2 2 350.062 5.824 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 548.861K PC= 42.166BAR VC= 312.500CM3/MOL TB= 366.620K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CSH2R2, CDHR2, CDHR2, CSH3R) P3E1O4J-C3 2 350.062 5.824 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 548.861K PC= 42.166BAR VC= 312.500CM3/MOL TB= 366.620K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CSH2R2, CDHR2, CDHR2, CSH3R) P34DE1O2J-C1 2 355.743 5.702 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 549.541K PC= 44.563BAR VC= 293.500CM3/MOL TB= 363.300K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CDHR2, CDHR2, CDHR2, CDH2R) P34DE1O2J-C2 2 355.743 5.702 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 549.541K PC= 44.563BAR VC= 293.500CM3/MOL TB= 363.300K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CDHR2, CDHR2, CDHR2, CDH2R) P3E1O1J-C1 2 350.062 5.824 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 548.861K PC= 42.166BAR VC= 312.500CM3/MOL TB= 366.620K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CSH2R2, CDHR2, CDHR2, CSH3R) P3E1O1J-C2 2 350.062 5.824 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 548.861K PC= 42.166BAR VC= 312.500CM3/MOL TB= 366.620K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CSH2R2, CDHR2, CDHR2, CSH3R) P3E1O1J-C3 2 350.062 5.824 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 548.861K PC= 42.166BAR VC= 312.500CM3/MOL TB= 366.620K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CSH2R2, CDHR2, CDHR2, CSH3R) P3E2O1J-C1 2 363.325 5.868 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 559.719K PC= 41.570BAR VC= 301.500CM3/MOL TB= 371.830K (CSH3R, KETONE_CCENTERED, KETONE_OCENTERED, CDHR2, CDHR2, CSH3R) P3E2O1J-C2 2 363.325 5.868 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 559.719K PC= 41.570BAR VC= 301.500CM3/MOL TB= 371.830K (CSH3R, KETONE_CCENTERED, KETONE_OCENTERED, CDHR2, CDHR2, CSH3R) P2E1O1J 2 350.062 5.824 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 548.861K PC= 42.166BAR VC= 312.500CM3/MOL TB= 366.620K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CDHR2, CDHR2, CSH2R2, CSH3R) C5H73JO12 2 391.120 5.903 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 590.495K PC= 42.552BAR VC= 279.500CM3/MOL TB= 388.360K (CSRINGH2R2, CSRINGHR3, KETONE_RING, KETONE_OCENTERED, CSH2R2, CSH3R) P4E2O3J-C1 2 363.325 5.868 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 559.719K PC= 41.570BAR VC= 301.500CM3/MOL TB= 371.830K (CSH3R, KETONE_CCENTERED, KETONE_OCENTERED, CDHR2, CDHR2, CSH3R) P4E2O3J-C2 2 363.325 5.868 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 559.719K PC= 41.570BAR VC= 301.500CM3/MOL TB= 371.830K (CSH3R, KETONE_CCENTERED, KETONE_OCENTERED, CDHR2, CDHR2, CSH3R) P23DE1O4J 2 343.615 5.719 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 612.826K PC= 53.907BAR VC= 276.500CM3/MOL TB= 419.140K (ALCOHOL, CDHR2, CDHR2, CTR2, CTR2, CSH3R) P34DE2O5J 2 370.904 5.649 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 562.185K PC= 46.340BAR VC= 282.500CM3/MOL TB= 367.620K (CSH3R, KETONE_CCENTERED, KETONE_OCENTERED, CDHR2, CDDR2, CDH2R) P13DE1O4J 2 319.530 5.154 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 482.842K PC= 52.282BAR VC= 292.500CM3/MOL TB= 312.110K (OD, CDDR2, CDHR2, CDHR2, CDHR2, CSH3R) P23DE1O5OH 2 315.059 6.082 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 648.658K PC= 51.906BAR VC= 311.500CM3/MOL TB= 462.070K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CDHR2, CDDR2, CDHR2, CSH2R2, ALCOHOL) B1Y4OH 2 307.952 5.499 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 546.503K PC= 53.907BAR VC= 240.500CM3/MOL TB= 373.220K (CTHR, CTR2, CSH2R2, CSH2R2, ALCOHOL) P34DE2O1OH 2 318.520 6.118 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 646.353K PC= 50.371BAR VC= 301.500CM3/MOL TB= 459.800K (ALCOHOL, CSH2R2, KETONE_CCENTERED, KETONE_OCENTERED, CDHR2, CDDR2, CDH2R) OHCH2CJO 2 280.455 5.241 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 556.851K PC= 68.076BAR VC= 183.500CM3/MOL TB= 386.000K (ALCOHOL, CSH2R2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED) P23DE15O 2 370.960 5.792 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 621.275K PC= 50.586BAR VC= 309.500CM3/MOL TB= 418.550K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CDHR2, CDDR2, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED) B23DE1O4OH 2 363.935 5.413 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 535.610K PC= 49.246BAR VC= 217.500CM3/MOL TB= 344.040K (KETONE_OCENTERED, KETONE_CCENTERED, ACID_OCENTERED1, CDHR2, CDDR2, CDH2R) CHCCH2OH 2 304.781 5.130 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 523.884K PC= 62.393BAR VC= 184.500CM3/MOL TB= 350.340K (CTHR, CTR2, CSH2R2, ALCOHOL) P3E1O4OH2J 2 264.129 6.431 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 680.578K PC= 53.047BAR VC= 314.500CM3/MOL TB= 506.360K (ALCOHOL, CDHR2, CDHR2, CDHR2, CDR3, ALCOHOL, CSH3R) P14O3J 2 346.094 6.112 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 602.509K PC= 42.775BAR VC= 338.500CM3/MOL TB= 416.330K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CSH2R2, CSH2R2, KETONE_CCENTERED, KETONE_OCENTERED, CSH3R) B2E14O1J 2 347.662 5.580 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 584.171K PC= 53.279BAR VC= 273.500CM3/MOL TB= 392.400K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CDHR2, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED) P4E2O5OH3J 2 312.486 6.369 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 644.716K PC= 44.983BAR VC= 320.500CM3/MOL TB= 464.010K (CSH3R, KETONE_CCENTERED, KETONE_OCENTERED, CSH2R2, CDHR2, CDHR2, ALCOHOL) P25O4J 2 308.401 6.295 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 644.716K PC= 46.977BAR VC= 320.500CM3/MOL TB= 464.010K (ALCOHOL, CDHR2, CDHR2, CSH2R2, KETONE_CCENTERED, KETONE_OCENTERED, CSH3R) C4H6-1 2 334.904 5.104 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 454.053K PC= 47.301BAR VC= 221.500CM3/MOL TB= 281.040K (CTHR, CTR2, CSH2R2, CSH3R) CHCCHCH3 2 332.339 5.037 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 454.053K PC= 49.454BAR VC= 221.500CM3/MOL TB= 281.040K (CTHR, CTR2, CSH2R2, CSH3R) CHCCH2CH2 2 332.339 5.037 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 454.053K PC= 49.454BAR VC= 221.500CM3/MOL TB= 281.040K (CTHR, CTR2, CSH2R2, CSH3R) P1Y4E 2 348.403 5.338 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 478.783K PC= 43.974BAR VC= 258.500CM3/MOL TB= 300.600K (CTHR, CTR2, CSH2R2, CDHR2, CDH2R) P1Y 2 343.473 5.450 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 478.301K PC= 41.623BAR VC= 277.500CM3/MOL TB= 303.920K (CTHR, CTR2, CSH2R2, CSH2R2, CSH3R) CH2CHCHCO 2 303.814 4.853 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 444.966K PC= 56.617BAR VC= 237.500CM3/MOL TB= 281.750K (CDH2R, CDHR2, CDHR2, CDDR2, OD) CH2CHCCO 2 301.064 4.784 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 444.966K PC= 59.446BAR VC= 237.500CM3/MOL TB= 281.750K (CDH2R, CDHR2, CDHR2, CDDR2, OD) CH2CCHCO 2 353.005 5.249 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 528.658K PC= 53.907BAR VC= 237.500CM3/MOL TB= 339.530K (CDH2R, CDDR2, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED) CH2CHCH2CHO 2 297.745 5.813 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 545.024K PC= 46.403BAR VC= 259.500CM3/MOL TB= 379.780K (CDH2R, CDHR2, CSH2R2, CSH2R2, ALCOHOL) CH2CH2CHCO 2 296.839 4.901 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 444.964K PC= 55.775BAR VC= 256.500CM3/MOL TB= 285.070K (CSH3R, CSH2R2, CDHR2, CDDR2, OD) CH2CHCH2CO 2 334.799 5.453 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 512.901K PC= 47.301BAR VC= 257.500CM3/MOL TB= 336.260K (CDH2R, CDHR2, CSH2R2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED) MVK 2 351.062 5.569 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 523.881K PC= 44.623BAR VC= 246.500CM3/MOL TB= 341.470K (CSH3R, KETONE_CCENTERED, KETONE_OCENTERED, CDHR2, CDH2R) MJVK 2 347.943 5.500 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 523.881K PC= 46.593BAR VC= 246.500CM3/MOL TB= 341.470K (CSH3R, KETONE_CCENTERED, KETONE_OCENTERED, CDHR2, CDH2R) MVJK-P 2 347.943 5.500 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 523.881K PC= 46.593BAR VC= 246.500CM3/MOL TB= 341.470K (CSH3R, KETONE_CCENTERED, KETONE_OCENTERED, CDHR2, CDH2R) MVJK-S 2 347.943 5.500 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 523.881K PC= 46.593BAR VC= 246.500CM3/MOL TB= 341.470K (CSH3R, KETONE_CCENTERED, KETONE_OCENTERED, CDHR2, CDH2R) P134TE1O 2 328.708 5.009 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 484.565K PC= 56.278BAR VC= 273.500CM3/MOL TB= 307.900K (OD, CDDR2, CDHR2, CDHR2, CDDR2, CDH2R) B3E2OJ 2 303.072 5.705 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 548.415K PC= 49.039BAR VC= 253.500CM3/MOL TB= 379.340K (CDH2R, CDHR2, CSHR3, ALCOHOL, CSH3R) FURAN 2 380.115 5.132 0.000 0.000 1.000 F2J 2 380.115 5.132 0.000 0.000 1.000 F3J 2 380.115 5.132 0.000 0.000 1.000 F25H 2 380.115 5.132 0.000 0.000 1.000 F23H 2 380.115 5.132 0.000 0.000 1.000 C4H5O-2 2 378.951 5.220 0.000 0.000 1.000 C4H5O-3 2 378.951 5.220 0.000 0.000 1.000 C5H6O 2 364.000 5.559 0.000 0.000 1.000 C5H8O 2 351.901 5.849 0.000 0.000 1.000 THF 2 377.786 5.308 0.000 0.000 1.000 THF-2J 2 377.786 5.308 0.000 0.000 1.000 THF-3J 2 377.786 5.308 0.000 0.000 1.000 CHCHCHCO 2 303.814 4.853 0.000 0.000 1.000 CHCCHCO 2 313.195 4.571 0.000 0.000 1.000 CHCCHCHO 2 323.027 5.375 0.000 0.000 1.000 CH2CHCO 2 290.784 4.616 0.000 0.000 1.000 CHCCH2CHO 2 349.286 5.235 0.000 0.000 1.000 CPE21O3J 2 450.000 5.500 0.000 0.000 1.000 ! = C5H4O, CYCLOPENTADIENONE A1CO 2 622.400 5.530 0.000 0.000 1.000 F2CHO 2 501.000 5.3 0.000 0.000 1.000 OC4H5O 2 496.000 5.200 0.000 0.000 1.000 HOCO 2 498.000 3.590 0.000 0.000 2.000 !!!!!!!!!!!!!!!!!!!!!!!!!LOW TEMP MF2 TRIPATHI ET AL!!!!!!!!!!!!!!!!!!!!!!!!!!!! MF25OH4P2 2 256.858 6.679 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 743.810K PC= 55.692BAR VC= 318.500CM3/MOL TB= 562.280K (CSH3R, CDRINGR3, CDRINGHR2, CSRINGHR3, CSRINGHR3, ALCOHOL, ETHER_RING, ETHER, ALCOHOL) MF25O4HP2 2 256.858 6.679 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 743.810K PC= 55.692BAR VC= 318.500CM3/MOL TB= 562.280K (CSH3R, CDRINGR3, CDRINGHR2, CSRINGHR3, CSRINGHR3, ALCOHOL, ETHER_RING, ETHER, ALCOHOL) B1A2EMOATE 2 355.822 6.179 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 631.005K PC= 43.858BAR VC= 348.500CM3/MOL TB= 437.580K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, ETHER, CDR3, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED, CSH3R) B1A2E1JMOATE 2 351.872 6.105 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 631.005K PC= 45.777BAR VC= 348.500CM3/MOL TB= 437.580K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, ETHER, CDR3, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED, CSH3R) CC*(OJ)CCHO 2 308.260 5.908 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 623.438K PC= 53.828BAR VC= 264.500CM3/MOL TB= 441.130K (CSH3R, KETONE_CCENTERED, CDHR2, CDHR2, ALCOHOL, KETONE_OCENTERED) CCOCJCHO 2 308.260 5.908 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 623.438K PC= 53.828BAR VC= 264.500CM3/MOL TB= 441.130K (CSH3R, KETONE_CCENTERED, CDHR2, CDHR2, ALCOHOL, KETONE_OCENTERED) COCHCHO 2 303.486 4.739 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 482.127K PC= 69.329BAR VC= 217.500CM3/MOL TB= 310.850K (OD, CDDR2, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED) COCHCO 2 300.247 4.665 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 482.127K PC= 73.176BAR VC= 217.500CM3/MOL TB= 310.850K (OD, CDDR2, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED) MF22OH3P2 2 264.409 6.442 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 744.588K PC= 61.035BAR VC= 316.500CM3/MOL TB= 557.540K (CSH3R, CSRINGR4, CSRINGHR3, CDRINGHR2, CDRINGHR2, ETHER_RING, ALCOHOL, ETHER, ALCOHOL) Z3OPA 2 369.925 6.133 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 616.249K PC= 42.111BAR VC= 318.500CM3/MOL TB= 420.490K (CSH3R, KETONE_CCENTERED, ESTER_OCENTERED1, CDHR2, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED, KETONE_OCENTERED) Z3OPA1J 2 366.146 6.061 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 616.249K PC= 43.916BAR VC= 318.500CM3/MOL TB= 420.490K (CSH3R, KETONE_CCENTERED, ESTER_OCENTERED1, CDHR2, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED, KETONE_OCENTERED) CCOOC*CJ 2 351.062 5.569 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 523.881K PC= 44.623BAR VC= 246.500CM3/MOL TB= 341.470K (CSH3R, KETONE_CCENTERED, ESTER_OCENTERED1, CDHR2, CDH2R, KETONE_OCENTERED) MF22OH5P2 2 264.409 6.442 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 744.588K PC= 61.035BAR VC= 316.500CM3/MOL TB= 557.540K (CSH3R, CSRINGR4, CDRINGHR2, CDRINGHR2, CSRINGHR3, ETHER_RING, ALCOHOL, ETHER, ALCOHOL) MF22O5HP2 2 264.409 6.442 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 744.588K PC= 61.035BAR VC= 316.500CM3/MOL TB= 557.540K (CSH3R, CSRINGR4, CDRINGHR2, CDRINGHR2, CSRINGHR3, ETHER_RING, ALCOHOL, ETHER, ALCOHOL) CH3COOCHO 2 349.221 5.526 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 559.140K PC= 50.948BAR VC= 226.500CM3/MOL TB= 370.570K (CSH3R, KETONE_CCENTERED, ESTER_OCENTERED1, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED, KETONE_OCENTERED) Z4OPE 2 366.146 6.061 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 616.249K PC= 43.916BAR VC= 318.500CM3/MOL TB= 420.490K (CSH3R, KETONE_CCENTERED, CDHR2, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED, KETONE_OCENTERED) Z4OPE1J 2 362.326 5.988 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 616.249K PC= 45.839BAR VC= 318.500CM3/MOL TB= 420.490K (CSH3R, KETONE_CCENTERED, CDHR2, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED, KETONE_OCENTERED) CJCCOCH3 2 347.943 5.500 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 523.881K PC= 46.593BAR VC= 246.500CM3/MOL TB= 341.470K (CSH3R, KETONE_CCENTERED, CDHR2, CDH2R, KETONE_OCENTERED) MF22OH3Q1J 2 264.409 6.442 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 744.588K PC= 61.035BAR VC= 316.500CM3/MOL TB= 557.540K (CSH3R, CSRINGR4, CSRINGHR3, CDRINGHR2, CDRINGHR2, ETHER_RING, ALCOHOL, ETHER, ALCOHOL) P4E4OH3Q1O2J 2 231.857 6.887 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 736.306K PC= 53.279BAR VC= 364.500CM3/MOL TB= 565.360K (CDH2R, CDR3, CSHR3, CSH2R2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED, ALCOHOL, ETHER, ALCOHOL) P24DE4OH1O 2 314.061 6.164 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 638.371K PC= 48.698BAR VC= 313.500CM3/MOL TB= 455.360K (CDH2R, CDR3, CDHR2, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED, ALCOHOL) P24DE4OH1O1J 2 309.944 6.088 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 638.371K PC= 50.948BAR VC= 313.500CM3/MOL TB= 455.360K (CDH2R, CDR3, CDHR2, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED, ALCOHOL) B13DE3OH1J 2 306.853 5.586 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 548.328K PC= 51.832BAR VC= 241.500CM3/MOL TB= 376.340K (CDH2R, CDR3, CDHR2, CDH2R, ALCOHOL) MF25OH2P2 2 264.409 6.442 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 744.588K PC= 61.035BAR VC= 316.500CM3/MOL TB= 557.540K (CSH3R, CSRINGR4, CDRINGHR2, CDRINGHR2, CSRINGHR3, ETHER_RING, ALCOHOL, ETHER, ALCOHOL) MF22Q5OJ 2 264.409 6.442 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 744.588K PC= 61.035BAR VC= 316.500CM3/MOL TB= 557.540K (CSH3R, CSRINGR4, CDRINGHR2, CDRINGHR2, CSRINGHR3, ETHER_RING, ALCOHOL, ETHER, ALCOHOL) MF25OH2Q1J 2 264.409 6.442 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 744.588K PC= 61.035BAR VC= 316.500CM3/MOL TB= 557.540K (CSH3R, CSRINGR4, CDRINGHR2, CDRINGHR2, CSRINGHR3, ETHER_RING, ALCOHOL, ETHER, ALCOHOL) P24DE4Q1O 2 306.458 6.358 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 660.061K PC= 47.562BAR VC= 331.500CM3/MOL TB= 477.780K (CDH2R, CDR3, CDHR2, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED, ETHER, ALCOHOL) B13DE3Q1J 2 302.709 5.774 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 571.130K PC= 50.586BAR VC= 259.500CM3/MOL TB= 398.760K (CDH2R, CDR3, CDHR2, CDH2R, ETHER, ALCOHOL) MF25OH1E 2 335.601 5.934 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 639.549K PC= 52.510BAR VC= 266.500CM3/MOL TB= 446.530K (CDH2R, CDRINGR3, CDRINGHR2, CDRINGHR2, CSRINGHR3, ETHER_RING, ALCOHOL) MF25OH1E1J 2 331.412 5.857 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 639.549K PC= 55.033BAR VC= 266.500CM3/MOL TB= 446.530K (CDH2R, CDRINGR3, CDRINGHR2, CDRINGHR2, CSRINGHR3, ETHER_RING, ALCOHOL) MF25OH1E3J 2 331.412 5.857 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 639.549K PC= 55.033BAR VC= 266.500CM3/MOL TB= 446.530K (CDH2R, CDRINGR3, CDRINGHR2, CDRINGHR2, CSRINGHR3, ETHER_RING, ALCOHOL) MF25OH1E4J 2 331.412 5.857 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 639.549K PC= 55.033BAR VC= 266.500CM3/MOL TB= 446.530K (CDH2R, CDRINGR3, CDRINGHR2, CDRINGHR2, CSRINGHR3, ETHER_RING, ALCOHOL) MF25OH1E5J 2 331.659 5.885 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 657.348K PC= 56.703BAR VC= 269.500CM3/MOL TB= 461.160K (CSH3R, CDRINGR3, CDRINGHR2, CDRINGHR2, CDRINGR3, ETHER_RING, ALCOHOL) MF25OJ1E 2 331.412 5.857 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 639.549K PC= 55.033BAR VC= 266.500CM3/MOL TB= 446.530K (CDH2R, CDRINGR3, CDRINGHR2, CDRINGHR2, CSRINGHR3, ETHER_RING, ALCOHOL) P2E4Y1O 2 371.567 5.480 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 552.805K PC= 49.315BAR VC= 274.500CM3/MOL TB= 356.740K (CTHR, CTR2, CDHR2, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED) P2E4Y1OJ 2 368.217 5.408 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 552.805K PC= 51.609BAR VC= 274.500CM3/MOL TB= 356.740K (CTHR, CTR2, CDHR2, CDHR2, ALDEHYDE_CCENTERED, ALDEHYDE_OCENTERED) B1E3Y1J 2 336.950 4.926 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 454.494K PC= 52.510BAR VC= 202.500CM3/MOL TB= 277.720K (CTHR, CTR2, CDHR2, CDH2R) P24DE4Q1OH1OJ 2 302.237 6.283 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: P24DE4Q1O1J 2 302.237 6.283 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: ! CC3H4 2 315.911 4.224 0.000 0.000 1.000 TC4H4 2 367.799 4.610 0.000 0.000 1.000 CC3H3 2 311.277 4.188 0.000 0.000 1.000 CYC3H5(CHO) 2 436.964 5.089 0.000 0.000 1.000 C3H2O2KAZ 2 436.806 5.015 0.000 0.000 1.000 CH2CCCHO 2 353.005 5.249 0.000 0.000 1.000 !AS CH2CCHCO CHCHCHCHOH 2 433.308 5.064 0.000 0.000 1.000 CHCHCH2CHO 2 433.308 5.064 0.000 0.000 1.000 HCOCHCHCHOH 2 488.954 5.348 0.000 0.000 1.000 HCOCH2CHCHO 2 488.954 5.348 0.000 0.000 1.000 HCOCHCHCHO 2 485.585 5.327 0.000 0.000 1.000 CH2CCHCHO 2 429.630 5.040 0.000 0.000 1.000 C4H6-2 2 375.991 4.668 0.000 0.000 1.000 CC4H6 2 375.991 4.668 0.000 0.000 1.000 C4H5-2 2 371.912 4.639 0.000 0.000 1.000 SP(COO)C(CJVO) 2 576.693 5.874 0.000 0.000 1.000 C*CY(CC*CC(OJ)O) 2 527.874 5.586 0.000 0.000 1.000 C*Y(CC*CC(OOH)O) 2 579.675 5.891 0.000 0.000 1.000 C*Y(CC(OOH)C*CO) 2 579.675 5.891 0.000 0.000 1.000 C*CY(CC(OJ)C*CO) 2 527.874 5.586 0.000 0.000 1.000 HOOCCY(C*CC*CO) 2 579.675 5.891 0.000 0.000 1.000 MF22OOJ 2 576.704 5.968 0.000 0.000 1.000 OHCCY(CC*CCJO) 2 527.874 5.586 0.000 0.000 1.000 CH3OCHCOCH3 2 561.000 6.317 1.700 0.000 1.000 CH3(CO)CHO 2 444.054 5.062 0.000 0.000 1.000 OHCC*CC*COJ 2 527.874 5.586 0.000 0.000 1.000 CH3O2CHCOCH3 2 561.000 6.317 1.700 0.000 1.000 C2H3OH 2 470.600 4.410 0.000 0.000 1.500 OCH2CH2COCH3 2 561.000 6.317 1.700 0.000 1.000 CH2CCO 2 343.033 4.884 0.000 0.000 1.000 !AS C#CCHO CH3CHCCHCO 2 475.527 5.342 0.000 0.000 1.000 O2CH2CH2COCH3 2 561.000 6.317 1.700 0.000 1.000 CH2CCHO 2 379.865 4.696 0.000 0.000 1.000 CH3(CO)C2H2-PO 2 488.954 5.348 0.000 0.000 1.000 C5H7CO 2 521.629 5.634 0.000 0.000 1.000 C5H6CHO 2 521.629 5.634 0.000 0.000 1.000 C5H8 2 429.790 5.041 0.000 0.000 1.000 CH3CHCHCO 2 433.308 5.064 0.000 0.000 1.000 P3E1O2OH4J 2 264.129 6.431 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 680.578K PC= 53.047BAR VC= 314.500CM3/MOL TB= 506.360K (ALCOHOL, CDHR2, CDHR2, CDHR2, CDR3, ALCOHOL, CSH3R) P3E1O2OJ 2 346.094 6.112 0.000 0.000 1.000 ! LJ PARAMETERS ESTIMATED BY RMG: TC= 602.509K PC= 42.775BAR VC= 338.500CM3/MOL TB= 416.330K (ALDEHYDE_OCENTERED, ALDEHYDE_CCENTERED, CSH2R2, CSH2R2, KETONE_CCENTERED, KETONE_OCENTERED, CSH3R) P4E2O3OH5J 2 312.486 6.369 0.000 0.000 1.000 ! LJ P4E2O3OJ 2 346.094 6.112 0.000 0.000 1.000