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mit_2013_tran.dat
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mit_2013_tran.dat
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AR 0 136.500 3.330 0.000 0.000 0.000
C 0 71.400 3.298 0.000 0.000 0.000 ! *
C2 1 97.530 3.621 0.000 1.760 4.000
C2O 1 232.400 3.828 0.000 0.000 1.000 ! *
CN2 1 232.400 3.828 0.000 0.000 1.000 ! OIS
C2H 1 209.000 4.100 0.000 0.000 2.500
C2H2 1 209.000 4.100 0.000 0.000 2.500
C2H2OH 2 224.700 4.162 0.000 0.000 1.000 ! *
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
C2N 1 232.400 3.828 0.000 0.000 1.000 ! OIS
C2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS
C3H2 2 209.000 4.100 0.000 0.000 1.000 ! *
C3H4 1 252.000 4.760 0.000 0.000 1.000
C3H6 2 266.800 4.982 0.000 0.000 1.000
C3H7 2 266.800 4.982 0.000 0.000 1.000
C4H6 2 357.000 5.180 0.000 0.000 1.000
I*C3H7 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 1 357.000 5.180 0.000 0.000 1.000
C4H2 1 357.000 5.180 0.000 0.000 1.000
C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! *
C4H8 2 357.000 5.176 0.000 0.000 1.000
C4H9 2 357.000 5.176 0.000 0.000 1.000
I*C4H9 2 357.000 5.176 0.000 0.000 1.000
C5H2 1 357.000 5.180 0.000 0.000 1.000
C5H3 1 357.000 5.180 0.000 0.000 1.000
C6H2 1 357.000 5.180 0.000 0.000 1.000
C6H5 2 412.300 5.349 0.000 0.000 1.000 ! JAM
C6H5O 2 450.000 5.500 0.000 0.000 1.000 ! JAM
C5H5OH 2 450.000 5.500 0.000 0.000 1.000 ! JAM
C6H6 2 412.300 5.349 0.000 0.000 1.000 ! SVE
C6H7 2 412.300 5.349 0.000 0.000 1.000 ! JAM
CH 1 80.000 2.750 0.000 0.000 0.000
CH2 1 144.000 3.800 0.000 0.000 0.000
CH2(S) 1 144.000 3.800 0.000 0.000 0.000
CH2* 1 144.000 3.800 0.000 0.000 0.000
CH2CHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
CH2CHCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM
CH2CHCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM
CH2CHCHCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
CH2CHCHCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM
CH2CO 2 436.000 3.970 0.000 0.000 2.000
CH2O 2 498.000 3.590 0.000 0.000 2.000
CH2OH 2 417.000 3.690 1.700 0.000 2.000
CH3 1 144.000 3.800 0.000 0.000 0.000
CH3CC 2 252.000 4.760 0.000 0.000 1.000 ! JAM
CH3CCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM
CH3CCCH3 2 357.000 5.180 0.000 0.000 1.000 ! JAM
CH3CCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM
CH3CHCH 2 260.000 4.850 0.000 0.000 1.000 ! JAM
CH3CH2CCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
CH3CHO 2 436.000 3.970 0.000 0.000 2.000
CH2CHO 2 436.000 3.970 0.000 0.000 2.000
CH3CO 2 436.000 3.970 0.000 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 ! SVE
CH4 2 141.400 3.746 0.000 2.600 13.000
CH4O 2 417.000 3.690 1.700 0.000 2.000
CN 1 75.000 3.856 0.000 0.000 1.000 ! OIS
CNC 1 232.400 3.828 0.000 0.000 1.000 ! OIS
CNN 1 232.400 3.828 0.000 0.000 1.000 ! OIS
CO 1 98.100 3.650 0.000 1.950 1.800
CO2 1 244.000 3.763 0.000 2.650 2.100
H 0 145.000 2.050 0.000 0.000 0.000
H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM
H2 1 38.000 2.920 0.000 0.790 280.000
H2CCCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
H2CCCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM
H2CCCH 2 252.000 4.760 0.000 0.000 1.000 ! JAM
H2CN 1 569.000 3.630 0.000 0.000 1.000 ! os/jm
H2NO 2 116.700 3.492 0.000 0.000 1.000 ! JAM
H2O 2 572.400 2.605 1.844 0.000 4.000
H2O2 2 107.400 3.458 0.000 0.000 3.800
HC2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS
HCCHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
HCCO 2 150.000 2.500 0.000 0.000 1.000 ! *
HCNN 2 150.000 2.500 0.000 0.000 1.000 ! *
HCCOH 2 436.000 3.970 0.000 0.000 2.000
HCN 1 569.000 3.630 0.000 0.000 1.000 ! OIS
HCO 2 498.000 3.590 0.000 0.000 0.000
HE 0 10.200 2.576 0.000 0.000 0.000 ! *
HCNO 2 232.400 3.828 0.000 0.000 1.000 ! JAM
HOCN 2 232.400 3.828 0.000 0.000 1.000 ! JAM
HNCO 2 232.400 3.828 0.000 0.000 1.000 ! OIS
HNNO 2 232.400 3.828 0.000 0.000 1.000 ! *
HNO 2 116.700 3.492 0.000 0.000 1.000 ! *
HNOH 2 116.700 3.492 0.000 0.000 1.000 ! JAM
HO2 2 107.400 3.458 0.000 0.000 1.000 ! *
N 0 71.400 3.298 0.000 0.000 0.000 ! *
N2 1 97.530 3.621 0.000 1.760 4.000
N2H2 2 71.400 3.798 0.000 0.000 1.000 ! *
N2H3 2 200.000 3.900 0.000 0.000 1.000 ! *
N2H4 2 205.000 4.230 0.000 4.260 1.500
N2O 1 232.400 3.828 0.000 0.000 1.000 ! *
NCN 1 232.400 3.828 0.000 0.000 1.000 ! OIS
NCO 1 232.400 3.828 0.000 0.000 1.000 ! OIS
NH 1 80.000 2.650 0.000 0.000 4.000
NH2 2 80.000 2.650 0.000 2.260 4.000
NH3 2 481.000 2.920 1.470 0.000 10.000
NNH 2 71.400 3.798 0.000 0.000 1.000 ! *
NO 1 97.530 3.621 0.000 1.760 4.000
NCNO 2 232.400 3.828 0.000 0.000 1.000 ! OIS
NO2 2 200.000 3.500 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
!Previous transport properties are those reported in GRI-Mech 3.0
!Next set of transport properties are those reported by Marinov for Ethanol Oxidation
HCOH 2 498.000 3.590 0.000 0.000 1.000
HCOOH 2 436.000 3.970 0.000 0.000 2.000
C2H5OH 2 470.600 4.410 0.000 0.000 1.500 ! nmm
sC3H5 2 316.000 4.220 0.000 0.000 1.000
pC3H5 2 316.000 4.220 0.000 0.000 1.000
C2H5O-3 2 470.600 4.410 0.000 0.000 1.500 ! nmm
HOC2H4O2 2 470.600 4.410 0.000 0.000 1.500 !7/01 same as c2h5oh, wjp
HCOCHO 2 440.200 4.010 0.000 0.000 2.000 ! nmm
C3H4O-enone 2 443.200 4.120 0.000 0.000 1.000 ! nmm
C3H3O-enone 2 443.200 4.120 0.000 0.000 1.000 ! nmm
C3H7-2 2 303.400 4.810 0.000 0.000 1.000 ! nmm
C3H5O-enal 2 424.600 4.820 0.000 0.000 1.000
!Next set of transport properties are estimated (using empirical correlations
! and a group contributions scheme) for current study of 1-butanol
pC3H3 2 330.321 4.806 0.000 0.000 1.000 !MRH
pC3H4 2 330.321 4.883 0.000 0.000 1.000 !MRH
aC3H4 2 330.094 4.939 0.000 0.000 1.000 !MRH
aC3H5 2 329.034 5.052 0.000 0.000 1.000 !MRH
C3H7-1 2 329.050 5.150 0.000 0.000 1.000 !MRH
iC4H3 2 349.960 5.031 0.000 0.000 1.000 !MRH
nC4H3 2 349.960 5.031 0.000 0.000 1.000 !MRH
C4H4 2 349.960 5.109 0.000 0.000 1.000 !MRH
C4H6-12 2 360.199 5.294 0.000 0.000 1.000 !MRH
C4H6-13 2 348.358 5.353 0.000 0.000 1.000 !MRH
C4H7-14 2 348.235 5.376 0.000 0.000 1.000 !MRH
C4H7-24 2 358.834 5.406 0.000 0.000 1.000 !MRH
C4H8-1 2 348.235 5.451 0.000 0.000 1.000 !MRH
C4H9-1 2 348.199 5.474 0.000 0.000 1.000 !MRH
nC4H10 2 348.199 5.548 0.000 0.000 1.000 !MRH
C2H4O 2 384.335 4.927 0.000 0.000 1.000 !MRH
C2H5O-1 2 384.316 4.952 0.000 0.000 1.000 !MRH
C2H5O-2 2 384.316 4.952 0.000 0.000 1.000 !MRH
C3H4O 2 376.994 5.183 0.000 0.000 1.000 !MRH
C3H5O-enol2 2 411.992 5.184 0.000 0.000 1.000 !MRH
C3H5OJ(8) 2 376.679 5.206 0.000 0.000 1.000 !MRH
C3H5OJ(12) 2 376.679 5.206 0.000 0.000 1.000 !MRH
C3H5OJ(13) 2 376.679 5.206 0.000 0.000 1.000 !MRH
C3H6O-enol2 2 402.148 5.250 0.000 0.000 1.000 !MRH
C3H6O 2 376.679 5.285 0.000 0.000 1.000 !MRH
C3H7O-N1 2 402.151 5.275 0.000 0.000 1.000 !MRH
C4H9O-1 2 419.712 5.596 0.000 0.000 1.000 !MRH
C4H9O-2 2 419.712 5.596 0.000 0.000 1.000 !MRH
C4H9O-3 2 419.712 5.596 0.000 0.000 1.000 !MRH
C4H9O-4 2 419.712 5.596 0.000 0.000 1.000 !MRH
C4H9O-5 2 419.712 5.596 0.000 0.000 1.000 !MRH
nC4H10O 2 419.712 5.676 0.000 0.000 1.000 !MRH
C4H8-2 2 358.834 5.482 0.000 0.000 1.000 !MRH
C4H9-2 2 348.199 5.474 0.000 0.000 1.000 !MRH
C4H7OJ(8) 2 394.626 5.526 0.000 0.000 1.000 !MRH
C4H7OJ(12) 2 394.626 5.526 0.000 0.000 1.000 !MRH
C4H7OJ(13) 2 394.626 5.526 0.000 0.000 1.000 !MRH
C4H7OJ(16) 2 394.626 5.526 0.000 0.000 1.000 !MRH
nC4H8O 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H8O-enol 2 429.306 5.587 0.000 0.000 1.000 !MRH
C4H8O-enol3 2 419.669 5.570 0.000 0.000 1.000 !MRH
C4H6-1 2 349.620 5.208 0.000 0.000 1.000 !MRH
C4H7-12 2 348.235 5.376 0.000 0.000 1.000 !MRH
C4H7-11 2 348.235 5.376 0.000 0.000 1.000 !MRH
C4H7O-13 2 419.669 5.489 0.000 0.000 1.000 !MRH
C4H8O-enol2 2 429.306 5.587 0.000 0.000 1.000 !MRH
C2H3O-1 2 384.335 4.844 0.000 0.000 1.000 !MRH
C2H3O-2 2 384.335 4.844 0.000 0.000 1.000 !MRH
nC4H5 2 348.358 5.278 0.000 0.000 1.000 !MRH
C4H5-113 2 349.620 5.131 0.000 0.000 1.000 !MRH
iC4H5 2 348.358 5.278 0.000 0.000 1.000 !MRH
C3H6O-enol 2 411.992 5.266 0.000 0.000 1.000 !MRH
C4H4-123 2 361.817 5.102 0.000 0.000 1.000 !MRH
C4H6-2 2 376.099 5.307 0.000 0.000 1.000 !MRH
C4H7-22 2 358.834 5.406 0.000 0.000 1.000 !MRH
C6H10 2 385.191 5.993 0.000 0.000 1.000 !MRH
C6H9_1_2_5 2 385.191 5.918 0.000 0.000 1.000 !MRH
C6H9_CYC_1_3 2 436.440 5.695 0.000 0.000 1.000 !MRH
C6H8_CYC_1_4 2 437.544 5.689 0.000 0.000 1.000 !MRH
C6H7_CYC_1_2 2 437.544 5.607 0.000 0.000 1.000 !MRH
C6H10_CYC 2 436.440 5.776 0.000 0.000 1.000 !MRH
C7H9 2 459.165 5.985 0.000 0.000 1.000 !MRH
C8H8 2 477.487 6.192 0.000 0.000 1.000 !MRH
C8H9 2 476.287 6.212 0.000 0.000 1.000 !MRH
C7H8 2 460.269 5.979 0.000 0.000 1.000 !MRH
C3H7O2 2 420.058 5.396 0.000 0.000 1.000 !MRH
CH2CH2CH2OOH 2 420.058 5.396 0.000 0.000 1.000 !MRH
aC3H5O2 2 420.040 5.287 0.000 0.000 1.000 !MRH
nSPC(301) 2 507.337 5.736 0.000 0.000 1.000 !MRH
nSPC(351) 2 507.337 5.736 0.000 0.000 1.000 !MRH
nSPC(385) 2 482.430 5.774 0.000 0.000 1.000 !MRH
nSPC(447) 2 465.344 5.575 0.000 0.000 1.000 !MRH
nSPC(543) 2 446.256 5.050 0.000 0.000 1.000 !MRH
nSPC(801) 2 437.019 5.156 0.000 0.000 1.000 !MRH
nSPC(879) 2 520.947 5.251 0.000 0.000 1.000 !MRH
nSPC(1064) 2 451.626 5.139 0.000 0.000 1.000 !MRH
nSPC(102) 2 384.692 4.665 0.000 0.000 1.000 !MRH
C5H10_1 2 366.871 5.772 0.000 0.000 1.000 !MRH
C5H9_1_4 2 366.871 5.697 0.000 0.000 1.000 !MRH
C5H8_CYC_1 2 409.083 5.475 0.000 0.000 1.000 !MRH
C5H9_CYC 2 408.079 5.481 0.000 0.000 1.000 !MRH
C5H7_CYC_1_2 2 409.083 5.394 0.000 0.000 1.000 !MRH
!Next set of transport properties are those reported by S. Sharma et al.
! in their study on hexadiene isomers
!NOTE: Changed some of the structure indicator values from 1 to 2
FULVENE 2 395.000 6.000 0.000 0.000 1.000
benzene 2 380.000 5.250 0.000 0.000 1.000 ! (EST)
C6H4 2 395.000 6.000 0.000 0.000 1.000
C5H5 2 357.000 5.180 0.000 0.000 1.000
C6H5OH 2 450.000 5.500 0.000 0.000 1.000 ! nmm
cyC5H6 2 357.000 5.180 0.000 0.000 1.000
C5H5CH3_1 2 395.000 6.000 0.000 0.000 1.000
C5H5CH3_2 2 395.000 6.000 0.000 0.000 1.000
C5H5CH3_3 2 395.000 6.000 0.000 0.000 1.000
C8H6 2 495.300 5.680 0.000 0.000 1.000 ! nmm
C6H5CH3 2 495.300 5.680 0.430 12.30 1.000 ! nmm
C6H5CH2 2 495.300 5.680 0.000 0.000 1.000 ! nmm
C6H5C2H3 2 546.200 6.000 0.130 15.00 1.000 ! nmm
C6H5CCH2 2 546.200 6.000 0.000 0.000 1.000
C5H4CH3 2 395.000 6.000 0.000 0.000 1.000
C5H5CH2-1 2 395.000 6.000 0.000 0.000 1.000
C5H5CH2-2 2 395.000 6.000 0.000 0.000 1.000
C5H5CH2-3 2 395.000 6.000 0.000 0.000 1.000
ME2CYBE 2 395.000 6.000 0.000 0.000 1.000
c5h4chchch2 2 380.000 5.250 0.000 0.000 1.000
cyC6H7 2 412.300 5.349 0.000 0.000 1.000
CTCCCCTC 2 395.000 6.000 0.000 0.000 1.000
C*C*CC*C*C 2 395.000 6.000 0.000 0.000 1.000
!Next set of transport properties are estimated (using empirical correlations
! and a group contributions scheme) for current study of 2-butanol
sBuOH 2 422.223 5.667 0.000 0.000 1.000 !MRH
CH3CH(OH)CH2 2 404.746 5.266 0.000 0.000 1.000 !MRH
C2H5CHOH 2 402.151 5.275 0.000 0.000 1.000 !MRH
CH3C(OH)C2H5 2 422.223 5.587 0.000 0.000 1.000 !MRH
MEK 2 402.939 5.671 0.000 0.000 1.000 !MRH
CH3CH(OH)CHCH3 2 422.223 5.587 0.000 0.000 1.000 !MRH
CH3CH(OH)CH2CH2 2 422.223 5.587 0.000 0.000 1.000 !MRH
sC4H8O 2 422.279 5.562 0.000 0.000 1.000 !MRH
CH3CH(O)C2H5 2 422.223 5.587 0.000 0.000 1.000 !MRH
HOCHC2H5 2 402.151 5.275 0.000 0.000 1.000 !MRH
H2CCCH3(OH) 2 404.630 5.248 0.000 0.000 1.000 !MRH
acetone 2 385.191 5.352 0.000 0.000 1.000 !MRH
CH2CH(OH)C2H5 2 422.223 5.587 0.000 0.000 1.000 !MRH
CH3CH-O-CH3 2 348.599 5.291 0.000 0.000 1.000 !MRH
CH3C(OH)CH3 2 348.371 5.242 0.000 0.000 1.000 !MRH
C2H5CHCHCH2 2 366.871 5.697 0.000 0.000 1.000 !MRH
CH2C(OH)CH2 2 404.630 5.165 0.000 0.000 1.000 !MRH
CH3-O-C(CH3)2 2 370.007 5.607 0.000 0.000 1.000 !MRH
CH2C(O)CH3 2 385.191 5.272 0.000 0.000 1.000 !MRH
cH2C(O)C2H5 2 402.939 5.592 0.000 0.000 1.000 !MRH
CH3C(O)cHCH3 2 402.939 5.592 0.000 0.000 1.000 !MRH
CH3C(O)CH2cH2 2 402.939 5.592 0.000 0.000 1.000 !MRH
MEKenol2 2 422.076 5.568 0.000 0.000 1.000 !MRH
CH2C(OH)cHCH3 2 422.076 5.487 0.000 0.000 1.000 !MRH
CH2C(OH)CH2cH2 2 422.076 5.487 0.000 0.000 1.000 !MRH
cHC(OH)C2H5 2 422.076 5.487 0.000 0.000 1.000 !MRH
MEKenol 2 431.804 5.585 0.000 0.000 1.000 !MRH
CH3CHcOH 2 411.992 5.184 0.000 0.000 1.000 !MRH
CH3C(OH)cH 2 404.630 5.165 0.000 0.000 1.000 !MRH
CH3C(OH)cCH3 2 431.804 5.503 0.000 0.000 1.000 !MRH
CH3C(OH)CHcH2 2 431.804 5.503 0.000 0.000 1.000 !MRH
cH2CH(OH)C2H3 2 422.279 5.480 0.000 0.000 1.000 !MRH
CH3CH(OH)cCH2 2 422.279 5.480 0.000 0.000 1.000 !MRH
CH3CH(OH)CHcH 2 422.279 5.480 0.000 0.000 1.000 !MRH
CH3CH(o)C2H3 2 422.279 5.480 0.000 0.000 1.000 !MRH
C4H6O(717) 2 380.111 5.446 0.000 0.000 1.000 !MRH
C4H7O_1_2 2 446.407 5.577 0.000 0.000 1.000 !MRH
CH3CHCHCHO 2 380.111 5.446 0.000 0.000 1.000 !MRH
CHCHCHO 2 443.200 4.120 0.000 0.000 1.000 ! nmm
CH3CCHCHO 2 405.314 5.446 0.000 0.000 1.000 !MRH
CH3CHCHCO 2 405.314 5.446 0.000 0.000 1.000 !MRH
C4H7O-14 2 419.669 5.489 0.000 0.000 1.000 !MRH
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! New work for sec- and tert-butanol paper: !
! "Accurate Reaction Networks for Alternative Fuels: Butanol Isomers" !
! K.M. Van Geem, M.R. Harper, S.P. Pyl, G.B. Marin, W.H. Green !
! To be submitted to Industrial & Engineering Chemical Research !
! for the ISCRE-21 conference !
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
tBuOH 2 425.369 5.654 0.000 0.000 1.000 !MRH
iC4H8 2 350.926 5.453 0.000 0.000 1.000 !MRH
HOC(CH2)(CH3)2 2 425.369 5.573 0.000 0.000 1.000 !MRH
OC(CH3)3 2 425.369 5.573 0.000 0.000 1.000 !MRH
iC4H7 2 350.926 5.378 0.000 0.000 1.000 !MRH
HCC(CH3)2 2 350.926 5.378 0.000 0.000 1.000 !MRH
iC4H10 2 351.020 5.545 0.000 0.000 1.000 !MRH
iC4H9 2 351.020 5.470 0.000 0.000 1.000 !MRH
tC4H9 2 351.020 5.470 0.000 0.000 1.000 !MRH
sSPC(116) 2 509.380 5.721 0.000 0.000 1.000 !MRH
sSPC(46) 2 439.859 5.599 0.000 0.000 1.000 !MRH
sSPC(56) 2 446.786 5.623 0.000 0.000 1.000 !MRH
sSPC(752) 2 489.920 5.747 0.000 0.000 1.000 !MRH
sSPC(332) 2 507.337 5.736 0.000 0.000 1.000 !MRH
sSPC(1013) 2 507.337 5.736 0.000 0.000 1.000 !MRH
sSPC(1072) 2 487.377 5.844 0.000 0.000 1.000 !MRH
sSPC(1151) 2 470.344 5.646 0.000 0.000 1.000 !MRH
sSPC(1356) 2 470.732 5.435 0.000 0.000 1.000 !MRH
sSPC(1697) 2 384.692 4.749 0.000 0.000 1.000 !MRH
sSPC(1735) 2 384.692 4.833 0.000 0.000 1.000 !MRH
sSPC(1909) 2 436.658 4.910 0.000 0.000 1.000 !MRH
sSPC(3071) 2 429.181 4.722 0.000 0.000 1.000 !MRH
sSPC(3121) 2 429.181 4.811 0.000 0.000 1.000 !MRH
sSPC(2810) 2 342.153 4.682 0.000 0.000 1.000 !MRH
sSPC(1474) 2 470.732 5.522 0.000 0.000 1.000 !MRH
sSPC(1590) 2 453.576 5.323 0.000 0.000 1.000 !MRH
tSPC(54) 2 439.663 5.606 0.000 0.000 1.000 !MRH
tSPC(77) 2 439.663 5.606 0.000 0.000 1.000 !MRH
tSPC(122) 2 523.993 5.737 0.000 0.000 1.000 !MRH
tSPC(157) 2 532.663 5.740 0.000 0.000 1.000 !MRH
tSPC(213) 2 482.318 5.669 0.000 0.000 1.000 !MRH
tSPC(97) 2 509.511 5.714 0.000 0.000 1.000 !MRH
tSPC(439) 2 509.511 5.714 0.000 0.000 1.000 !MRH
tSPC(343) 2 465.284 5.471 0.000 0.000 1.000 !MRH
tSPC(346) 2 376.994 5.103 0.000 0.000 1.000 !MRH
tSPC(878) 2 465.694 5.258 0.000 0.000 1.000 !MRH
H2CCCO 2 324.173 4.451 0.000 0.000 1.000 !MRH
tSPC(1286) 2 454.139 5.368 0.000 0.000 1.000 !MRH
tSPC(1416) 2 454.139 5.453 0.000 0.000 1.000 !MRH
tSPC(1553) 2 469.347 5.449 0.000 0.000 1.000 !MRH
C8H14 2 403.432 6.536 0.000 0.000 1.000 !MRH
tSPC(3683) 2 470.732 5.435 0.000 0.000 1.000 !MRH
C4H8O2(62) 2 439.663 5.688 0.000 0.000 1.000 !MRH
C4H7OJ(79) 2 422.076 5.487 0.000 0.000 1.000 !MRH
tSPC(110) 2 397.587 5.441 0.000 0.000 1.000 !MRH
C4H6O(105) 2 409.324 5.357 0.000 0.000 1.000 !MRH
C4H6O(167) 2 397.738 5.504 0.000 0.000 1.000 !MRH
SPC(875) 2 430.538 5.363 0.000 0.000 1.000 !MRH
SPC(194) 2 397.738 5.424 0.000 0.000 1.000 !MRH
SPC(1454) 2 511.012 6.672 0.000 0.000 1.000 !MRH
SPC(913) 2 430.538 5.279 0.000 0.000 1.000 !MRH
SPC(1787) 2 416.927 4.786 0.000 0.000 1.000 !MRH
C5H10_iso 2 369.515 5.774 0.000 0.000 1.000 !MRH
C5H9J(5) 2 369.515 5.699 0.000 0.000 1.000 !MRH
C5H9J(7) 2 369.515 5.699 0.000 0.000 1.000 !MRH
C5H9J(8) 2 369.515 5.699 0.000 0.000 1.000 !MRH
C5H9J(9) 2 369.515 5.699 0.000 0.000 1.000 !MRH
C5H11J(10) 2 369.584 5.791 0.000 0.000 1.000 !MRH
C5H11J(11) 2 369.584 5.791 0.000 0.000 1.000 !MRH
C5H8(95) 2 369.756 5.677 0.000 0.000 1.000 !MRH
SPC(482) 2 438.094 6.476 0.000 0.000 1.000 !MRH
SPC(483) 2 434.128 6.482 0.000 0.000 1.000 !MRH
C5H7J(504) 2 378.586 5.538 0.000 0.000 1.000 !MRH
SPC(493) 2 438.803 6.378 0.000 0.000 1.000 !MRH
SPC(494) 2 437.495 6.386 0.000 0.000 1.000 !MRH
SPC(495) 2 444.537 6.416 0.000 0.000 1.000 !MRH
SPC(496) 2 434.619 6.384 0.000 0.000 1.000 !MRH
SPC(498) 2 417.029 6.168 0.000 0.000 1.000 !MRH
SPC(499) 2 421.147 6.162 0.000 0.000 1.000 !MRH
C6H7J(511) 2 399.882 5.759 0.000 0.000 1.000 !MRH
C6H7J(512) 2 396.940 5.757 0.000 0.000 1.000 !MRH
C6H7J(505) 2 399.882 5.759 0.000 0.000 1.000 !MRH
C6H7J(506) 2 407.519 5.783 0.000 0.000 1.000 !MRH
C8H15J(44) 2 425.511 6.644 0.000 0.000 1.000 !MRH
SPC(425) 2 490.788 7.313 0.000 0.000 1.000 !MRH
SPC(426) 2 487.009 7.320 0.000 0.000 1.000 !MRH
C7H10(454) 2 407.355 6.070 0.000 0.000 1.000 !MRH
!Updated by MRH 7/JUN/2010
iBuOH 2 422.223 5.667 0.000 0.000 1.000 !MRH
C3H7O-N2 2 402.151 5.275 0.000 0.000 1.000 !MRH
C4H9Oi1 2 422.223 5.587 0.000 0.000 1.000 !MRH
C4H9Oi2 2 422.223 5.587 0.000 0.000 1.000 !MRH
C4H9Oi3 2 422.223 5.587 0.000 0.000 1.000 !MRH
C4H9Oi4 2 422.223 5.587 0.000 0.000 1.000 !MRH
C4H8O-i2 2 431.804 5.585 0.000 0.000 1.000 !MRH
C4H8O-i3 2 397.587 5.599 0.000 0.000 1.000 !MRH
C4H8O-i1 2 422.076 5.568 0.000 0.000 1.000 !MRH
!Updated by MRH 9/JUL/2010
C12H10 2 598.435 6.936 0.000 0.000 1.000 !MRH
biC5H5 2 529.095 6.568 0.000 0.000 1.000 !MRH
C5H4C5H5 2 529.095 6.484 0.000 0.000 1.000 !MRH
fulvalene 2 547.832 6.453 0.000 0.000 1.000 !MRH
C10H9 2 529.095 6.485 0.000 0.000 1.000 !MRH
C10H8 2 547.832 6.453 0.000 0.000 1.000 !MRH
!Updated by MRH 21/JUL/2010
iC4H7OJ(15) 2 422.076 5.487 0.000 0.000 1.000 !MRH
iC4H7OJ(17) 2 422.076 5.487 0.000 0.000 1.000 !MRH
iC4H7OJ(30) 2 431.804 5.503 0.000 0.000 1.000 !MRH
iC4H7OJ(48) 2 397.587 5.520 0.000 0.000 1.000 !MRH
iC4H7OJ(51) 2 397.587 5.520 0.000 0.000 1.000 !MRH
C3H3OH 2 413.194 5.058 0.000 0.000 1.000 !MRH
C4H6Oi-12 2 402.720 5.487 0.000 0.000 1.000 !MRH
C4H6Oi-13 2 397.738 5.504 0.000 0.000 1.000 !MRH
iC4H5OJ(14) 2 397.738 5.424 0.000 0.000 1.000 !MRH
iC4H5OJ(15) 2 397.738 5.424 0.000 0.000 1.000 !MRH
C3H3OJ(9) 2 413.194 4.973 0.000 0.000 1.000 !MRH
HCCCHO 2 379.037 4.925 0.000 0.000 1.000 !MRH
C3H3OJ 2 323.310 4.570 0.000 0.000 1.000 !MRH
C3H5OJ 2 402.148 5.168 0.000 0.000 1.000 !MRH
C3H5OJ(17) 2 411.992 5.184 0.000 0.000 1.000 !MRH
nC3H7OH 2 402.151 5.356 0.000 0.000 1.000 !MRH
!26AUG2010
C4H7OJ(9) 2 446.407 5.577 0.000 0.000 1.000 !MRH
C4H9O2J(52) 2 446.407 5.577 0.000 0.000 1.000 !MRH
C4H9O2J(53) 2 446.407 5.577 0.000 0.000 1.000 !MRH
C4H9O2J(54) 2 446.407 5.577 0.000 0.000 1.000 !MRH
C4H9O2J(55) 2 446.407 5.577 0.000 0.000 1.000 !MRH
C4H7OJ(118) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H7OJ(119) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H7OJ(158) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H7OJ(159) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H7OJ(160) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H7OJ(204) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H7OJ(205) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H7OJ(207) 2 394.626 5.605 0.000 0.000 1.000 !MRH
CH2CHCHCHOH 2 394.626 5.605 0.000 0.000 1.000 !MRH
CH2CHCCHOH 2 394.626 5.605 0.000 0.000 1.000 !MRH
CHCHCHCHOH 2 394.626 5.605 0.000 0.000 1.000 !MRH
CH2CHCHCOH 2 394.626 5.605 0.000 0.000 1.000 !MRH
CHCCHCHOH 2 394.626 5.605 0.000 0.000 1.000 !MRH
CHCCCHOH 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H5O3J(1) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H5O3J(2) 2 394.626 5.605 0.000 0.000 1.000 !MRH
OCOOH 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H6O3(21) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H5O2J(12) 2 394.626 5.605 0.000 0.000 1.000 !MRH
CH2CHCHCHO 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H5O2J(13) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H6O3(3) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H7O3J(1) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H7O3J(2) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H7O3J(3) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H7O3J(4) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H7O3J(5) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H7O3J(6) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C3H5O2J(54) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H5O3J(3) 2 394.626 5.605 0.000 0.000 1.000 !MRH
CH2CHCH2O 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H5O2J(100) 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H5O2J(101) 2 394.626 5.605 0.000 0.000 1.000 !MRH
OCH2CH2CH3 2 394.626 5.605 0.000 0.000 1.000 !MRH
CH2OOH 2 394.626 5.605 0.000 0.000 1.000 !MRH
HOCHOOH 2 394.626 5.605 0.000 0.000 1.000 !MRH
C4H5-114 2 349.620 5.131 0.000 0.000 1.000 !MRH
C5H9_2_4 2 366.871 5.697 0.000 0.000 1.000 !MRH
CHCHCH2OH 2 402.148 5.250 0.000 0.000 1.000 !MRH
CCCC(OO)OH 2 402.148 5.250 0.000 0.000 1.000 !MRH
CcCC(OOH)OH 2 402.148 5.250 0.000 0.000 1.000 !MRH
HOOCH2CO 2 275.049 5.428 0.000 0.000 1.000 ! LJ parameters estimated by RMG: Tc= 579.553K Pc= 66.206bar Vc= 201.500cm3/mol Tb= 408.420K (Alcohol, Ether, CsH2R2, Aldehyde_Ccentered, Aldehyde_Ocentered)
CH2CHCH2CCH 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 (CsH2R2, CdHR2, CdH2R, CtR2, CtHR)
SPC(181) 2 378.884 6.58 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 610.705K Pc= 33.490bar Vc= 402.500cm3/mol Tb= 406.130K (CsringH2R2, CdringR3, CdringHR2, CsH3R, CsringH2R2, CsringHR3, CsringH2R2, CsH3R)(dat)
SPC(1339) 2 414.777 6.432 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 610.705K Pc= 33.490bar Vc= 402.500cm3/mol Tb= 406.130K (CsringH2R2, CdringR3, CdringHR2, CsH3R, CsringH2R2, CsringHR3, CsringH2R2, CsH3R)(dat)
SPC(1354) 2 414.777 6.432 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 549.283K Pc= 28.750bar Vc= 446.500cm3/mol Tb= 375.680K (CsH2R2, CdR3, CdHR2, CdH2R, CsH2R2, CsH2R2, CdH2R, CsH3R)(dat)
SPC(2001) 2 359.693 6.582 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 586.158K Pc= 31.280bar Vc= 407.500cm3/mol Tb= 392.210K (CsringH2R2, CdringR3, CsringHR3, CdH2R, CsringH2R2, CsringHR3, CsH3R, CsH3R)(dat)
SPC(2514) 2 398.237 6.49 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 562.466K Pc= 29.155bar Vc= 438.500cm3/mol Tb= 382.840K (CsH2R2, CsHR3, CdHR2, CsH3R, CdH2R, CsH3R, CdHR2, CdHR2)(dat)
SPC(1656) 2 371.891 6.59 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 610.705K Pc= 33.490bar Vc= 402.500cm3/mol Tb= 406.130K (CsringH2R2, CdringR3, CdringHR2, CsH3R, CsringH2R2, CsringHR3, CsringH2R2, CsH3R)(dat)
SPC(1356) 2 414.777 6.432 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 596.319K Pc= 39.308bar Vc= 333.500cm3/mol Tb= 387.080K (CsringH2R2, CdringR3, CdringHR2, CsH3R, CdringHR2, CdringHR2, CsringH2R2)(dat)
SPC(3373) 2 414.031 6.021 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 574.798K Pc= 25.125bar Vc= 515.500cm3/mol Tb= 401.440K (CsH2R2, CsHR3, CsH2R2, CsH3R, CdH2R, CdR3, CsH2R2, CsH3R, CsH3R)(dat)
SPC(224) 2 367.099 7.026 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 610.705K Pc= 33.490bar Vc= 402.500cm3/mol Tb= 406.130K (CsringH2R2, CdringR3, CdringHR2, CsH3R, CsringH2R2, CsringHR3, CsringH2R2, CsH3R)(dat)
SPC(1351) 2 414.777 6.432 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 623.734K Pc= 34.359bar Vc= 389.500cm3/mol Tb= 414.940K (CsringH2R2, CdringR3, CdringHR2, CsH3R, CdringHR2, CdringR3, CsringH2R2, CsH3R)(dat)
SPC(1341) 2 420.86 6.431 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 596.319K Pc= 40.934bar Vc= 333.500cm3/mol Tb= 387.080K (CsringH2R2, CdringR3, CdringHR2, CsH3R, CdringHR2, CdringHR2, CsringH2R2)(dat)
SPC(4491) 2 410.63 5.95 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 552.671K Pc= 28.905bar Vc= 447.500cm3/mol Tb= 375.560K (CdH2R, CdR3, CsH2R2, CsH3R, CdH2R, CdR3, CsH2R2, CsH3R)(dat)
SPC(182) 2 367.76 6.562 0.0 0.0 1.0
!!!!!!!!! ##############!!!!!!!!!!!!
! LJ parameters estimated by RMG: Tc= 503.725K Pc= 34.399bar Vc= 334.500cm3/mol Tb= 329.920K (CsH2R2, CdR3, CsH3R, CdH2R, CdH2R, CdHR2)(dat)
C6H10(1) 2 352.42 5.941 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 526.716K Pc= 30.830bar Vc= 390.500cm3/mol Tb= 352.800K (CsH2R2, CdR3, CsH3R, CdH2R, CdH2R, CdHR2, CsH2R2)(dat)
C7H12(2) 2 358.125 6.292 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 517.186K Pc= 36.159bar Vc= 333.500cm3/mol Tb= 337.400K (CdHR2, CdR3, CsH3R, CsH3R, CdH2R, CdHR2)(dat)
C6H9J(181) 2 361.26 5.897 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 548.133K Pc= 41.839bar Vc= 298.500cm3/mol Tb= 351.120K (CdringHR2, CsringHR3, CsH3R, CsringH2R2, CsringH2R2, CdringHR2)(dat)
SPC(1981) 2 386.773 5.714 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 553.328K Pc= 42.719bar Vc= 297.500cm3/mol Tb= 355.790K (CsringH2R2, CdringR3, CdH2R, CsringH2R2, CsringH2R2, CsringH2R2)(dat)
SPC(4999) 2 385.739 5.707 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 560.347K Pc= 42.831bar Vc= 299.500cm3/mol Tb= 360.770K (CdringHR2, CdringR3, CsH3R, CsringH2R2, CsringH2R2, CsringH2R2)(dat)
SPC(2002) 2 389.338 5.73 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 539.869K Pc= 32.320bar Vc= 389.500cm3/mol Tb= 360.280K (CsH2R2, CdR3, CsH3R, CdH2R, CsH3R, CdHR2, CdHR2)(dat)
SPC(347) 2 366.462 6.247 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 582.967K Pc= 38.245bar Vc= 346.500cm3/mol Tb= 378.270K (CsringH2R2, CsringHR3, CsH3R, CsringH2R2, CsringH2R2, CdringHR2, CdringHR2)(dat)
SPC(4233) 2 407.361 6.023 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 582.967K Pc= 38.245bar Vc= 346.500cm3/mol Tb= 378.270K (CsringH2R2, CsringHR3, CsH3R, CsringH2R2, CsringH2R2, CdringHR2, CdringHR2)(dat)
SPC(4249) 2 407.361 6.023 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 560.347K Pc= 42.831bar Vc= 299.500cm3/mol Tb= 360.770K (CdringHR2, CdringR3, CsH3R, CsringH2R2, CsringH2R2, CsringH2R2)(dat)
SPC(1999) 2 389.338 5.73 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 503.707K Pc= 34.119bar Vc= 346.500cm3/mol Tb= 332.920K (CsH2R2, CsHR3, CsH3R, CsH3R, CdH2R, CdHR2)(dat)
SPC(282) 2 345.751 5.981 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 539.869K Pc= 32.320bar Vc= 389.500cm3/mol Tb= 360.280K (CdHR2, CdR3, CsH3R, CsH3R, CdH2R, CdHR2, CsH2R2)(dat)
SPC(342) 2 366.462 6.247 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 594.922K Pc= 39.111bar Vc= 347.500cm3/mol Tb= 387.920K (CsringH2R2, CdringR3, CsH3R, CdringHR2, CsringH2R2, CsringH2R2, CsringH2R2)(dat)
SPC(4924) 2 409.321 6.038 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 554.622K Pc= 42.943bar Vc= 283.500cm3/mol Tb= 354.950K (CdringHR2, CdringR3, CdH2R, CsringH2R2, CsringH2R2, CdringHR2)(dat)
C6H8(1987) 2 390.132 5.691 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 594.922K Pc= 39.111bar Vc= 347.500cm3/mol Tb= 387.920K (CsringH2R2, CdringR3, CsH3R, CdringHR2, CsringH2R2, CsringH2R2, CsringH2R2)(dat)
SPC(8211) 2 409.321 6.038 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 594.922K Pc= 39.111bar Vc= 347.500cm3/mol Tb= 387.920K (CsringH2R2, CdringR3, CsH3R, CdringHR2, CsringH2R2, CsringH2R2, CsringH2R2)(dat)
SPC(4923) 2 409.321 6.038 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 492.266K Pc= 43.169bar Vc= 257.500cm3/mol Tb= 310.430K (CdHR2, CddR2, CdH2R, CdH2R, CdHR2)(dat)
C5H6(1632) 2 356.394 5.427 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 527.024K Pc= 32.064bar Vc= 383.500cm3/mol Tb= 352.480K (CsH2R2, CsHR3, CsH3R, CdHR2, CdH2R, CdH2R, CdHR2)(dat)
SPC(10039) 2 356.458 6.218 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 503.725K Pc= 35.728bar Vc= 334.500cm3/mol Tb= 329.920K (CsH2R2, CdR3, CsH3R, CdH2R, CdH2R, CdHR2)(dat)
C6H9J(182) 2 349.626 5.876 0.0 0.0 1.0
! LJ parameters estimated by RMG: Tc= 553.328K Pc= 42.719bar Vc= 297.500cm3/mol Tb= 355.790K (CsringH2R2, CdringR3, CdH2R, CsringH2R2, CsringH2R2, CsringH2R2)(dat)
SPC(2635) 2 385.739 5.707 0.0 0.0 1.0
indene 2 588.6 5.960 0.650 0.000 1.000
! LJ parameters estimated by RMG: Tc= 462.183K Pc= 30.323bar Vc= 211.500cm3/mol Tb= 291.060K (CdHR2, CdHR2, CdHR2, CdH2R)
C6H5_CHCHCHCH2 2 357.916 5.894 0.000 0.000 1.000
! LJ parameters estimated by RMG: Tc= 527.008K Pc= 36.377bar Vc= 331.500cm3/mol Tb= 345.000K (CdHR2, CdHR2, CsH3R, CdHR2, CdHR2, CsH3R)
C6H9CYCC5_1 2 364.812 5.933 0.000 0.000 1.000
! LJ parameters estimated by RMG: Tc= 548.133K Pc= 41.839bar Vc= 298.500cm3/mol Tb= 351.120K (CsringH2R2, CsringHR3, CsringH2R2, CdringHR2, CdringHR2, CsH3R)
C6H9_2D_4D_1J 2 386.773 5.714 0.000 0.000 1.000