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PP.tdc
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!VERSION: 17_03
!AUTHORS: C1-C3 Burcat
!NOTE: SPECIES RE-ARRANGED AS THE SAME ORDER IN MECH
!
!VERSION: 17_05
!Following species are updated from Burcat's Database:Kik
! C6H5CHCH3 FLUORENE C5H6 INDENYL C14H19 C12H7 C12H9
! C6H5CH2C6H5 C10H7 CH3C6H4 C6H5C2H C6H5O C6H5C2H3 C10H7CH3
! C10H7CHO RXYLENE C10H7CH2 XYLENE C6H2 Toluene C6H5OH
! C14H10 C6H5C2H4C6H5 C4H2 C16H10 C5H5CH3 C7H7 BENZYNE
! C6H5C2H2 C12H8 C6H5C2H5 C10H7O BENZENE C4H4 INDENE
! C5H5 C10H6CH3 C6H5 C10H8 FULVENE BIPHENYL C6H4C2H
!Following species are updated from ATcT's Database:Ghobad
! H H2 O O2 HE
! OH H2O N2 HO2 HCO
! H2O2 AR CO CO2
THERMO
300. 1000. 4000.
! NEW PHENYLACETYLENE
C6H5CCC6H5 CBS-QB3C 14H 10 0 0G 300.000 5000.000 1400.00 1 !FROM HAMADI 2022
3.24080059E+01 3.15223030E-02-1.08906881E-05 1.70278712E-09-9.92957496E-14 2
3.46385999E+04-1.49912722E+02-9.02216348E+00 1.40229425E-01-1.21743881E-04 3
5.34760686E-08-9.35416414E-12 4.77334990E+04 6.81960895E+01 4
C13H8CH2 CBS-QB3C 14H 10 0 0G 300.000 5000.000 1400.00 1 !FROM HAMADI 2022
3.28469542E+01 3.16630850E-02-1.09601031E-05 1.71588858E-09-1.00153304E-13 2
1.69163469E+04-1.57867490E+02-1.10527644E+01 1.47504519E-01-1.29658655E-04 3
5.73541044E-08-1.00702016E-11 3.07102768E+04 7.29834464E+01 4
! MCPD LPM FROM LLNL
CYC6H7 1/19/95 THERMC 6H 7 0 G 300.0000 5000.0000 1397.00 1
1.45807530E+01 1.90472668E-02-6.57818915E-06 1.02815839E-09-5.99380191E-14 2
1.74041915E+04-5.69878049E+01-6.31362107E+00 7.16680944E-02-5.92387132E-05 3
2.61855709E-08-4.89962261E-12 2.42993483E+04 5.39513361E+01 4
C5H5CH3-5 8/10/17 LITC 6H 8 0 0G 300.0000 5000.0000 1402.00 1
1.57725728E+01 1.97301063E-02-6.71858742E-06 1.04012939E-09-6.02315160E-14 2
5.70145630E+03-6.32954681E+01-5.76814861E+00 7.77873688E-02-6.92840496E-05 3
3.29483322E-08-6.48132295E-12 1.24510880E+04 4.97658509E+01 4
C5H5CH3-2 8/10/17 LITC 6H 8 0 0G 300.0000 5000.0000 1397.00 1
1.49358231E+01 2.07204882E-02-7.12075715E-06 1.10910625E-09-6.44955257E-14 2
4.21973626E+03-5.80592282E+01-5.10678180E+00 7.16988475E-02-5.92912396E-05 3
2.68400844E-08-5.18704752E-12 1.08372235E+04 4.82757623E+01 4
C5H5CH3-1 8/10/17 LITC 6H 8 0 0G 300.0000 5000.0000 1398.00 1
1.50340047E+01 2.04185116E-02-6.97043123E-06 1.08100581E-09-6.26770876E-14 2
4.36152703E+03-5.84840756E+01-4.85526203E+00 7.01843167E-02-5.64257356E-05 3
2.45599738E-08-4.55996125E-12 1.09594237E+04 4.72361312E+01 4
C5H4CH3 8/10/17 LITC 6H 7 0 0G 300.0000 5000.0000 1400.00 1
1.50272937E+01 1.80083785E-02-6.16578517E-06 9.57991706E-10-5.56127818E-14 2
1.93917038E+04-5.65861279E+01-4.31656809E+00 6.99979235E-02-6.23527495E-05 3
2.98472987E-08-5.93527478E-12 2.54948558E+04 4.50458112E+01 4
C5H5CH2-1 8/10/17 LITC 6H 7 0 0G 300.0000 5000.0000 1397.00 1
1.60009500E+01 1.74775366E-02-6.04888686E-06 9.46697639E-10-5.52383113E-14 2
1.89331639E+04-6.37501499E+01-5.51494836E+00 7.62865173E-02-7.08169924E-05 3
3.48372736E-08-7.04893103E-12 2.56380901E+04 4.89742458E+01 4
C5H5CH2-2 8/10/17 LITC 6H 7 0 0G 300.0000 5000.0000 1398.00 1
1.61072691E+01 1.73692888E-02-6.00742320E-06 9.39783915E-10-5.48175033E-14 2
2.18936092E+04-6.42898814E+01-5.23109521E+00 7.55274387E-02-6.97561570E-05 3
3.41064092E-08-6.86051432E-12 2.85484814E+04 4.75422184E+01 4
C5H5CH2-5 8/10/17 LITC 6H 7 0 0G 300.0000 5000.0000 1402.00 1
1.51289858E+01 1.78065530E-02-6.07089735E-06 9.40569603E-10-5.44933404E-14 2
3.14331794E+04-5.67055395E+01-4.91289852E+00 7.32362140E-02-6.75470764E-05 3
3.31296896E-08-6.66457544E-12 3.75966523E+04 4.80335683E+01 4
! CYC5H10 MM
CYC5H10 4/30/14 THERMC 5H 10 0 0G 300.000 5000.000 1386.000 01
1.32998598E+01 2.56301908E-02-8.93710897E-06 1.40553791E-09-8.22822541E-14 2
-1.76989356E+04-5.43285967E+01-8.13813464E+00 7.33562200E-02-4.95961289E-05 3
1.73218618E-08-2.51619467E-12-9.93572770E+03 6.17819662E+01 4
RCYC5H9 12/15/94 THERMC 5H 9 0 G 300.000 5000.000 1378.000 01
1.24946381E+01 2.23549938E-02-7.51362241E-06 1.15415415E-09-6.65065318E-14 2
6.45390040E+03-4.65796398E+01-5.78089755E+00 5.92878731E-02-3.26281412E-05 3
7.06409844E-09-1.75407888E-13 1.32581249E+04 5.34176945E+01 4
RCYC5H9O2 H 9C 5O 2 0g 300.00 5000.00 1000.00 1
1.27935007E+01 3.16027234E-02-1.24157376E-05 2.23038030E-09-1.50479786E-13 2
-1.05813007E+04-4.39556207E+01-3.27271184E+00 6.33159873E-02-1.49776013E-05 3
-2.67506030E-08 1.56801434E-11-5.46166751E+03 4.22685939E+01 4
!Work C5
cC7H7 Cyheptatrie A09/05C 7.H 7. 0. 0.G 200.000 6000.000 1000. 1
1.37839351E+01 2.32922891E-02-8.36543230E-06 1.35064040E-09-8.08726926E-14 2
2.71779724E+04-4.85624908E+01 1.37723080E+00 3.27432725E-02 4.58225372E-05 3
-9.07721756E-08 4.08096948E-11 3.16491191E+04 2.10799820E+01 3.37597997E+04 4
A1C7 T 7/98C 11H 9 0 0G 200.000 6000.000 1000. 1 ! methyl naphthalene Burcat kik 1-C10H7-CH2*
2.18977539E+01 3.26102636E-02-1.18401218E-05 1.92574628E-09-1.15903442E-13 2
2.24571098E+04-9.41050741E+01-2.53234304E+00 7.32920338E-02 2.02974707E-05 3
-9.36547823E-08 4.70753594E-11 3.02906705E+04 3.79638513E+01 3.28097266E+04 4
! From Marco RF
DECA_ET C 10H 16O 1 0G 300.000 5000.000 1425.000 01
2.93462856E+01 4.07923202E-02-1.37934492E-05 2.12631155E-09-1.22794883E-13 2
-4.03406303E+04-1.40206695E+02-2.78036486E+01 1.90456576E-01-1.63231397E-04 3
6.93353094E-08-1.15568584E-11-2.25640096E+04 1.60227296E+02 4
C10H16 C 10H 16 0 0G 300.000 5000.000 1383.000 01
3.00622157E+01 4.04814732E-02-1.43100916E-05 2.27150755E-09-1.33848364E-13 2
-2.64487109E+04-1.50795570E+02-1.59752190E+01 1.41881956E-01-9.68191663E-05 3
3.15855617E-08-3.94115263E-12-9.95822808E+03 9.84523499E+01 4
C10H15 C 10H 15 0 0G 300.000 5000.000 1388.000 01
3.06775047E+01 3.73366921E-02-1.32088842E-05 2.09790798E-09-1.23671129E-13 2
-8.63138773E+03-1.55587564E+02-1.68540337E+01 1.46145526E-01-1.06465345E-04 3
3.76155230E-08-5.19112395E-12 7.91843171E+03 1.00180731E+02 4
C6H5C4H9 3/99 C 10H 14 0 0G 300.000 5000.000 1395.000 41
2.67352334E+01 3.43477266E-02-1.17087252E-05 1.81434544E-09-1.05143951E-13 2
-1.51216286E+04-1.18171023E+02-6.22856223E+00 1.13691752E-01-8.50361112E-05 3
3.27496505E-08-5.12339478E-12-3.97172741E+03 5.79294597E+01 4
RC6H5C4H8 3/99 C 10H 130 00 0G 300.000 5000.000 1393.000 41
2.70273993E+01 3.21704122E-02-1.10893400E-05 1.73097280E-09-1.00815459E-13 2
2.35147019E+03-1.20696474E+02-3.97290080E+00 1.05990334E-01-7.87536684E-05 3
3.01569625E-08-4.71350779E-12 1.29600077E+04 4.52696443E+01 4
C6H5C4H7-3 8/99 THERMC 10H 12 0 0G 300.000 5000.000 1395.000 31 !TETRALIN
2.53129170E+01 3.14281387E-02-1.08152689E-05 1.68620292E-09-9.81246226E-14 2
-1.40337072E+03-1.10601858E+02-5.52864894E+00 1.07276062E-01-8.33212344E-05 3
3.36538598E-08-5.55115817E-12 8.92646491E+03 5.36875671E+01 4
RC6H5C4H8OO 21/13 THERMC 10H 13O 2 0G 300.000 5000.000 1384.000 61
3.29433924E+01 3.24682623E-02-1.24870478E-05 2.07708155E-09-1.25876772E-13 2
-1.26391156E+04-1.46881012E+02-3.28758026E+00 1.13009541E-01-8.07422394E-05 3
2.85337544E-08-4.11461923E-12 4.66204317E+02 4.93485667E+01 4
QC6H5C4H8 6/ 3/99 C 10H 13O 2 0G 300.000 5000.000 1391.000 61
3.18818252E+01 3.27029227E-02-1.13668697E-05 1.78433731E-09-1.04337691E-13 2
-5.51050095E+03-1.36501133E+02-4.64927400E+00 1.21423535E-01-9.46502187E-05 3
3.77087559E-08-6.09386626E-12 6.80419866E+03 5.84407930E+01 4
QC6H5C4H8OO THERMC 10H 13O 4 0G 300.000 5000.000 1394.000 71
3.61027915E+01 3.40077547E-02-1.18624314E-05 1.86619563E-09-1.09279047E-13 2
-2.54960378E+04-1.55903949E+02-3.49701990E+00 1.36010314E-01-1.15199287E-04 3
5.03824666E-08-8.90327014E-12-1.26357910E+04 5.35021839E+01 4
KETBBZ 99 THERM C 10H 12O 3 0G 300.000 5000.000 1391.000 61
3.36726156E+01 3.15259909E-02-1.10345070E-05 1.73992324E-09-1.02047241E-13 2
-1.33627844E+04-1.46053045E+02-2.68620243E+00 1.23388659E-01-1.02246011E-04 3
4.37989670E-08-7.61792966E-12-1.36674405E+03 4.68663270E+01 4
!IC12-OQOOH C 12H 24O 3 G 300.00 4000.00 1678.00 1 !Removed by ACARENA
! .447068212E+02 .522272795E-01-.195350799E-04 .322923457E-08-.195935332E-12 2
!-.818914807E+05-.192299360E+03 .877388676E+01 .119113497E+00-.561329021E-04 3
! .677643630E-08 .106366869E-11-.685051188E+05 .572134782E+01 4
IC12-OQOOH C 12H 24O 3 0G 300.0000 5000.0000 1389.00 1 !From Livermore add by ACARENA
4.78287468e+01 5.16432466e-02-1.78588876e-05 2.79387256e-09-1.62980743e-13 2
-8.32729832e+04-2.21966742e+02-1.52985959e+00 1.64820470e-01-1.18527118e-04 3
4.54337907e-08-7.65592260e-12-6.58983520e+04 4.39998925e+01 4
!IC12H26 C 12H 26 G 300.00 4000.00 1391.00 1 !Removed by ACARENA
! .385099212E+02 .563550048E-01-.191493200E-04 .296024862E-08-.171244150E-12 2
!-.548849270E+05-.169785166E+03-.262181594E+01 .147237711E+00-.943970271E-04 3
! .307441268E-07-.403602230E-11-.400654253E+05 .529882396E+02 4
IC12H26 C 12H 26 0 0G 300.0000 5000.0000 1364.00 1 !From Livermore add by ACARENA
4.55055747e+01 5.31746479e-02-1.86770758e-05 2.95272192e-09-1.73519451e-13 2
-6.11863144e+04-2.26208678e+02-4.05534916e+00 1.50038843e-01-8.46686261e-05 3
2.16425323e-08-2.25769609e-12-4.20757098e+04 4.67903325e+01 4
RODECOO C 10H 17O 2 G 300.00 4000.00 1379.00 1
.223721095E+02 .276799389E-01-.974217376E-05 .154194767E-08-.906767646E-13 2
-.211451384E+05-.984373555E+02-.491663898E+01 .836156703E-01-.498338842E-04 3
.127483629E-07-.918573704E-12-.109593466E+05 .507734668E+02 4
QODECOOH C 10H 17O 2 G 300.00 4000.00 1379.00 1
.223721095E+02 .276799389E-01-.974217376E-05 .154194767E-08-.906767646E-13 2
-.211451384E+05-.984373555E+02-.491663898E+01 .836156703E-01-.498338842E-04 3
.127483629E-07-.918573704E-12-.109593466E+05 .507734668E+02 4
!IC12H25 C 12H 25 G 300.00 4000.00 1387.00 1 !Removed by ACARENA
! .379559371E+02 .541231481E-01-.184408520E-04 .285618139E-08-.165452331E-12 2
!-.312698454E+05-.166157365E+03-.117025753E+01 .136564242E+00-.813840519E-04 3
!.231564976E-07-.240764498E-11-.167979250E+05 .471339366E+02 4
IC12H25 C 12H 25 0 0G 300.0000 5000.0000 1363.00 1 !From Livermore add by ACARENA
4.50025337e+01 5.10135375e-02-1.79237157e-05 2.83438595e-09-1.66601539e-13 2
-3.68371583e+04-2.18221109e+02-3.70522277e+00 1.46540481e-01-8.33020948e-05 3
2.14499530e-08-2.24545176e-12-1.81057657e+04 4.99313924e+01 4
IC12H25-T C 12H 25 0 0G 300.0000 5000.0000 1677.00 1 !From Livermore add by ACARENA
3.64367682e+01 6.17954761e-02-2.26503462e-05 3.69628975e-09-2.22340928e-13 2
-3.55112679e+04-1.69650864e+02-1.08126963e+00 1.28819092e-01-5.19961860e-05 3
-9.81839395e-10 3.53441810e-12-2.14210513e+04 3.77043178e+01 4
!IC12-QOOH C 12H 25O 2 G 300.00 4000.00 1392.00 1 !Removed by ACARENA
! .427882927E+02 .547351985E-01-.185693137E-04 .286771608E-08-.165782124E-12 2
!-.451897912E+05-.183774591E+03 .457142729E+00 .149660990E+00-.984019129E-04 3
1 .327982507E-07-.438634589E-11-.301386488E+05 .448987214E+02 4
IC12-QOOH C 12H 25O 2 0G 300.0000 5000.0000 1684.00 1 !From Livermore add by ACARENA
4.11521589e+01 6.24695227e-02-2.29861127e-05 3.76012354e-09-2.26540525e-13 2
-4.65763363e+04-1.86203198e+02 1.44379036e-01 1.39962803e-01-6.41613674e-05 3
5.03101700e-09 2.41045590e-12-3.15515168e+04 3.90006571e+01 4
IC12T-QOOH C 12H 25O 2 0G 300.0000 5000.0000 1368.00 1 !From Livermore add by ACARENA
4.98221012e+01 5.13739252e-02-1.80922085e-05 2.86516102e-09-1.68570657e-13 2
-5.20149796e+04-2.41213356e+02-1.48717835e+00 1.56014066e-01-9.55857558e-05 3
2.85830405e-08-3.78218438e-12-3.26611718e+04 3.98773487e+01 4
!IC12H25-OO C 12H 25O 2 G 300.00 4000.00 1392.00 1
! .410672882E+02 .571682582E-01-.196096581E-04 .304996352E-08-.177163659E-12 2
!-.498119415E+05-.176403781E+03 .761653139E+00 .147870053E+00-.980093227E-04 3
! .342486611E-07-.502171364E-11-.353144020E+05 .415448990E+02 4
IC12H25-OO C 12H 25O 2 0G 300.0000 5000.0000 1366.00 1 !From Livermore add by ACARENA
4.95654091e+01 5.20933787e-02-1.83585304e-05 2.90871468e-09-1.71189802e-13 2
-5.59345403e+04-2.37820940e+02-2.23373520e+00 1.56127114e-01-9.30613145e-05 3
2.63112187e-08-3.20680391e-12-3.62513302e+04 4.64951405e+01 4
IC12H25-T-OO C 12H 25O 2 0G 300.0000 5000.0000 1365.00 1 !From Livermore add by ACARENA
4.98656771e+01 5.15977738e-02-1.82273935e-05 2.89232018e-09-1.70397811e-13 2
-5.93841980e+04-2.44602124e+02-1.00723229e+00 1.53166639e-01-9.08263446e-05 3
2.57380123e-08-3.22486411e-12-3.99514302e+04 3.49205494e+01 4
!IC12-OOQOOH C 12H 25O 4 G 300.00 4000.00 1393.00 1 !Removed by ACARENA
! .478223133E+02 .563342752E-01-.193784199E-04 .302016363E-08-.175696376E-12 2
!-.648031378E+05-.208209874E+03 .250560092E+01 .157994999E+00-.105503812E-03 3
! .358709948E-07-.494871123E-11-.486270464E+05 .366890378E+02 4
IC12-OOQOOH C 12H 25O 4 0G 300.0000 5000.0000 1374.00 1 !From Livermore add by ACARENA
5.46859528e+01 5.19701114e-02-1.83093831e-05 2.90019645e-09-1.70654692e-13 2
-6.89125115e+04-2.58988388e+02-6.17738734e-01 1.69567138e-01-1.11339394e-04 3
3.67244253e-08-5.32867409e-12-4.85776248e+04 4.21935273e+01 4
IC12T-OOQOOH C 12H 25O 4 0G 300.0000 5000.0000 1370.00 1 !From Livermore add by ACARENA
5.44386201e+01 5.23602156e-02-1.84853544e-05 2.93210032e-09-1.72695712e-13 2
-7.11311157e+04-2.59603845e+02-8.29690332e-03 1.65550954e-01-1.05233915e-04 3
3.33481804e-08-4.71928120e-12-5.08075322e+04 3.79144477e+01 4
IC12H24O C 12H 24O 1 0G 300.0000 5000.0000 1520.00 1 !From Livermore add by ACARENA
4.08605915e+01 5.60638112e-02-1.86396302e-05 2.84254355e-09-1.62983079e-13 2
-7.21036505e+04-1.99386097e+02-8.74325138e+00 1.59609162e-01-9.23429709e-05 3
2.18689158e-08-9.71881736e-13-5.41218900e+04 7.05950598e+01 4
! End of From Marco
! From PAH 1906
C6H5C2H4 A1CH2CH2* 11/04C 8.H 9. 0. 0.G 200.000 6000.000 1000. 1 !Burcat kik. ER add this species in PAH1906
1.61326962E+01 2.82904273E-02-1.01801876E-05 1.64176637E-09-9.81375329E-14 2
2.08791061E+04-6.00115413E+01 7.33299107E-01 4.59053158E-02 3.78257231E-05 3
-9.12367411E-08 4.25589678E-11 2.61572945E+04 2.50411074E+01 2.85902549E+04 4
C18H14 C9H7C9H7 H 14C 18 G 100.000 5000.000 990.27 1 !Kik add from Jin Hanfeng Combustion and Flame 206 (2019): 1-20.
3.20125595E+01 5.89532847E-02-2.32102353E-05 4.57752278E-09-3.44228657E-13 2
2.23209936E+04-1.51408560E+02-1.99662811E+00 8.71499057E-02 9.94525782E-05 3
-1.89332690E-07 7.67158406E-11 3.44098058E+04 3.93622783E+01 4
! End of PAH 1906
CH2OHCOOH C 2H 4O 3 G 200.00 6000.00 1000.00 1 ! Burcat
1.27662941E+01 1.02143437E-02-3.63547001E-06 5.83491588E-10-3.47179974E-14 2
-7.53528536E+04-3.96511752E+01 2.80443702E+00 2.10851644E-02 3.35863233E-05 3
-7.02669107E-08 3.26849274E-11-7.20649998E+04 1.51180675E+01-7.01183834E+04 4
CHOHCO2H2 C 2H 3O 3 G 200.00 6000.00 1000.00 1 !Burcat - taken from another isomer; if = reactions present: TO BE REVISED
1.27662941E+01 1.02143437E-02-3.63547001E-06 5.83491588E-10-3.47179974E-14 2
-7.53528536E+04-3.96511752E+01 2.80443702E+00 2.10851644E-02 3.35863233E-05 3
-7.02669107E-08 3.26849274E-11-7.20649998E+04 1.51180675E+01-7.01183834E+04 4
CHOHCO C 2H 4O 3 G 200.00 6000.00 1000.00 1 ! Burcat
7.25265886E+00 7.09713194E-03-2.49703662E-06 3.97702132E-10-2.35907799E-14 2
-2.14840657E+04-9.51330315E+00 3.35107651E+00 1.55375306E-02-4.45397177E-06 3
-6.25820983E-09 4.05044001E-12-2.03011991E+04 1.11760714E+01-1.86612868E+04 4
CH3CH2COOH C 3H 6O 2 G 200.00 6000.00 1000.00 1 !Burcat
1.27662941E+01 1.02143437E-02-3.63547001E-06 5.83491588E-10-3.47179974E-14 2
-7.53528536E+04-3.96511752E+01 2.80443702E+00 2.10851644E-02 3.35863233E-05 3
-7.02669107E-08 3.26849274E-11-7.20649998E+04 1.51180675E+01-7.01183834E+04 4
CH3CHCO2H2 C 3H 6O 2 G 200.00 6000.00 1000.00 1 !Burcat - taken from another isomer; if = reactions present: TO BE REVISED
1.27662941E+01 1.02143437E-02-3.63547001E-06 5.83491588E-10-3.47179974E-14 2
-7.53528536E+04-3.96511752E+01 2.80443702E+00 2.10851644E-02 3.35863233E-05 3
-7.02669107E-08 3.26849274E-11-7.20649998E+04 1.51180675E+01-7.01183834E+04 4
QPENTANOIC C 5H 9O 4 G 300.00 4000.00 1386.00 1 !taken from alcohol they don't matter as Lumped
.129455763E+02 .795235476E-02-.280679691E-05 .445205248E-09-.262240810E-13 2
.175946397E+05-.478819894E+02-.584674088E+01 .620875882E-01-.630010605E-04 3
.306882361E-07-.575456234E-11 .230253176E+05 .492940922E+02 4
RO2PENTANOIC C 5H 9O 4 G 300.00 4000.00 1392.00 1 !taken from alcohol they don't matter as Lumped
.179101133E+02 .211247449E-01-.724787505E-05 .112742547E-08-.654930094E-13 2
-.371878276E+05-.612769774E+02 .289779336E+01 .560720331E-01-.390996379E-04 3
.147174953E-07-.234862827E-11-.318812119E+05 .195265598E+02 4
ZPENTANOIC C 5H 9O 6 G 300.00 4000.00 1397.00 1 !taken from alcohol they don't matter as Lumped
.236719411E+02 .205751255E-01-.708127339E-05 .110392970E-08-.642301320E-13 2
-.515463449E+05-.860806755E+02 .475209184E+01 .678608013E-01-.534336966E-04 3
.221852722E-07-.378003417E-11-.452511232E+05 .144907043E+02 4
KPENTANOIC C 5H 8O 5 G 300.00 4000.00 1396.00 1 !taken from alcohol they don't matter as Lumped
.219367270E+02 .180406285E-01-.626171080E-05 .981855896E-09-.573639516E-13 2
-.664546784E+05-.813588272E+02-.445736457E+01 .947202096E-01-.937478682E-04 3
.464802131E-07-.899314409E-11-.587131282E+05 .551970961E+02 4
QBUTANOIC C 4H 7O 4 G 300.00 4000.00 1386.00 1 !taken from alcohol they don't matter as Lumped
.129455763E+02 .795235476E-02-.280679691E-05 .445205248E-09-.262240810E-13 2
.175946397E+05-.478819894E+02-.584674088E+01 .620875882E-01-.630010605E-04 3
.306882361E-07-.575456234E-11 .230253176E+05 .492940922E+02 4
RO2BUTANOIC C 4H 7O 4 G 300.00 4000.00 1392.00 1 !taken from alcohol they don't matter as Lumped
.179101133E+02 .211247449E-01-.724787505E-05 .112742547E-08-.654930094E-13 2
-.371878276E+05-.612769774E+02 .289779336E+01 .560720331E-01-.390996379E-04 3
.147174953E-07-.234862827E-11-.318812119E+05 .195265598E+02 4
ZBUTANOIC C 4H 7O 6 G 300.00 4000.00 1397.00 1 !taken from alcohol they don't matter as Lumped
.236719411E+02 .205751255E-01-.708127339E-05 .110392970E-08-.642301320E-13 2
-.515463449E+05-.860806755E+02 .475209184E+01 .678608013E-01-.534336966E-04 3
.221852722E-07-.378003417E-11-.452511232E+05 .144907043E+02 4
KBUTANOIC C 4H 6O 5 G 300.00 4000.00 1396.00 1 !taken from alcohol they don't matter as Lumped
.219367270E+02 .180406285E-01-.626171080E-05 .981855896E-09-.573639516E-13 2
-.664546784E+05-.813588272E+02-.445736457E+01 .947202096E-01-.937478682E-04 3
.464802131E-07-.899314409E-11-.587131282E+05 .551970961E+02 4
CYC5H4CO C 6H 4O 1 G 300.00 4000.00 1000.00 1 ! molecola da furutani 2017 calcolare termo con automech
.137221720E+02 .174688771E-01-.635504520E-05 .103492308E-08-.623410504E-13 2
15.2872748E+03-.488181680E+02-.466204455E+00 .413443975E-01 .132412991E-04 3
-.572872769E-07 .289763707E-10 1.97785839E+04 .276990274E+02 4
C6H4O C 6H 4O 1 G 300.00 4000.00 1000.00 1 ! Biradicale da guaiacolo rivedeer sono quelle di C6H5O
.137221720E+02 .174688771E-01-.635504520E-05 .103492308E-08-.623410504E-13 2
15.2872748E+03-.488181680E+02-.466204455E+00 .413443975E-01 .132412991E-04 3
-.572872769E-07 .289763707E-10 1.97785839E+04 .276990274E+02 4
!RPHENPH C 6H 5O 1 G 300 3500 1000 1
! 7.48628748E+00 3.11726354E-02-1.63674822E-05 4.10796074E-09-3.98797024E-13 2
! 1.49961514E+04-1.26543728E+01-8.11677970E+00 9.35849042E-02-1.09985886E-04 3
! 6.65202295E-08-1.60018642E-11 1.81167649E+04 6.26214070E+01 4
RCATEPH C 6H 5O 2 G 300 3500 1000 1
1.18218904E+01 2.70911132E-02-1.34162451E-05 3.08575091E-09-2.72411991E-13 2
-7.82412443E+03-3.10506043E+01-7.41421113E+00 1.04035520E-01-1.28832855E-04 3
8.00301573E-08-1.95085136E-11-3.97690414E+03 6.17524664E+01 4
C6H4C2H3 T12/07C 8.H 7. 0. 0.G 200.000 6000.000 1000.00 1
1.57334515E+01 2.38965492E-02-8.60829763E-06 1.39223384E-09-8.35065775E-14 2
4.08827573E+04-5.82476667E+01 1.17830774E+00 3.40765502E-02 5.85065530E-05 3
-1.10953244E-07 4.95222636E-11 4.61414992E+04 2.36053284E+01 4.83284254E+04 4
C7H6O3 C 7H 6O 3 G 300 3500 1000 1
9.6100307E+00 4.6312670E-02 -2.4985466E-05 6.2313178E-09 -5.9678291E-13 2
-5.2881308E+04 -1.4662558E+01 -7.0701097E+00 1.1303323E-01 -1.2506631E-04 3
7.2951879E-08 -1.7276923E-11 -4.9545280E+04 6.5809478E+01 4
RC7H5O3 C 7H 5O 3 G 300 3500 1000 1
1.03519980E+01 4.06949717E-02-2.16398081E-05 5.16863129E-09-4.69580170E-13 2
-3.48541024E+04-1.78724727E+01-6.94106227E+00 1.09867214E-01-1.25398170E-04 3
7.43408724E-08-1.77626405E-11-3.13954904E+04 6.55565469E+01 4
C8H6O3 C 8H 6O 3 G 300 3500 1000 1
4.593105E+00 6.232992E-02 -3.473750E-05 8.749391E-09 -8.397915E-13 2
-4.481918E+04 1.511354E+01 -8.470549E+00 1.145845E-01 -1.131194E-04 3
6.100401E-08 -1.390345E-11 -4.220645E+04 7.813812E+01 4
RGUAIPH C 7H 7O 2 G 300 3500 1000 1
1.0328870E+01 4.1581495E-02 -2.2022073E-05 5.3914934E-09 -5.0157294E-13 2
-4.9145545E+03 -2.2004822E+01 -7.2388396E+00 1.1185234E-01 -1.2742833E-04 3
7.5662334E-08 -1.8069283E-11 -1.4010125E+03 6.2749224E+01 4
RSALICPH C 7H 5O 2 G 300 3500 1000 1
6.006532E+00 4.553370E-02 -2.518536E-05 6.391630E-09 -6.195741E-13 2
4.679999E+02 2.823677E+00 -8.006329E+00 1.015851E-01 -1.092625E-04 3
6.244307E-08 -1.463244E-11 3.270572E+03 7.042763E+01 4
C6H4OCH3 C 7H 7O 1 G 300 3500 1000 1
6.1403860E+00 4.5274166E-02 -2.4649522E-05 6.3063297E-09 -6.1560301E-13 2
1.7881392E+04 -4.3538799E+00 -8.0284207E+00 1.0194939E-01 -1.0966236E-04 3
6.2981557E-08 -1.4784410E-11 2.0715154E+04 6.4002422E+01 4
CATECHOL C 6H 6O 2 G 300.00 3500.00 1150.00 1
1.43499796e+01 2.44086040e-02-1.04210961e-05 2.01938934e-09-1.47232776e-13 2
-3.94515398e+04-4.76262851e+01-5.49815264e+00 9.34455856e-02-1.00469333e-04 3
5.42212658e-08-1.14954668e-11-3.48864694e+04 5.09034930e+01 4
OC6H4OH H 5 C 6 O 2 N 0 G 200.0 3000.0 1000.0 1 ! DHof -32.74 O-OC6H4OH W13 LPM automech from C6H5+O2 paper
9.05445252E+00 3.27089888E-02-1.69405687E-05 4.23212572E-09-4.13426536E-13 2
-2.34445619E+04-2.26110686E+01-1.57606826E-02 4.37516112E-02 1.47150643E-05 3
-5.88273942E-08 2.90180512E-11-2.05689532E+04 2.68352761E+01 4
P-OC6H4OH H 5 C 6 O 2 N 0 G 200.0 3000.0 1000.0 1 ! DHof -26.91 W16, NOT IN FINAL LUMPED MECH
1.04799021E+01 3.06270960E-02-1.59736238E-05 4.01775452E-09-3.94850716E-13 2
-2.08131901E+04-2.97663019E+01 6.87475479E-02 4.72745543E-02 5.84712321E-06 3
-5.06271974E-08 2.61930505E-11-1.76556892E+04 2.61615828E+01 4
O-C6H4O2H H 5 C 6 O 2 N 0 G 200.0 3000.0 1000.0 1 ! DHof -11.77 LPM automech from C6H5+O2 paper
8.68756237E+00 3.37206762E-02-1.76439955E-05 4.43399930E-09-4.34621804E-13 2
-1.25169228E+04-1.76564145E+01 1.37781528E+00 3.99178050E-02 1.67600872E-05 3
-5.63411958E-08 2.70491089E-11-1.00767150E+04 2.28258250E+01 4
GUAIACOL C 7H 8O 2 G 300.00 3500.00 1000.00 1
9.99301751e+00 4.50609491e-02-2.36180835e-05 5.74985960e-09-5.33615080e-13 2
-3.55531886e+04-2.30989118e+01-7.52910597e+00 1.15149443e-01-1.28750824e-04 3
7.58383535e-08 -1.80557386e-11-3.20487639e+04 6.14352053e+01 4
SALICALD C 7H 6O 2 G 300.00 3500.00 1000.00 1
1.64419508E+01 2.56565170E-02-9.29837990E-06 1.30953013E-09-5.02395383E-14 2
-3.38514104E+04-5.63974383E+01-4.36490575E-01 5.47073717E-02-7.07267500E-07 3
-3.69175398E-08 1.74133046E-11-2.82980420E+04 3.52247637E+01 4
VANILLIN C 8H 8O 3 G 300.00 3500.00 1260.00 1
1.36544650e+01 4.84143232e-02-2.42641798e-05 5.50487829e-09-4.76001947e-13 2
-5.18855416e+04-3.54575728e+01-4.86637458e+00 1.07210639e-01-9.42597942e-05 3
4.25395949e-08-7.82416000e-12-4.72182900e+04 5.81751551e+01 4
! ---------ARAMCO 2.0 -------------------
C3H6 8/12/15 C 3H 6 0 0G 298.000 6000.000 1000.000 01
6.59032304E+00 1.52592866E-02-5.30369441E-06 8.35510888E-10-4.91215549E-14 2
-2.47481113E+02-1.15748238E+01-1.54606737E+00 4.36553128E-02-5.61392417E-05 3
4.98421927E-08-1.84798923E-11 2.07056233E+03 2.99232495E+01 4
C3H5-A 8/12/15 C 3H 5 0 0G 298.000 6000.000 1000.000 01
7.37604097E+00 1.23449782E-02-4.26463882E-06 6.69045835E-10-3.92202554E-14 2
1.77332960E+04-1.61758204E+01-3.32899442E+00 5.38423469E-02-7.65500752E-05 3
6.35512285E-08-2.14283003E-11 2.03420628E+04 3.68038362E+01 4
C3H5-S 8/12/15 C 3H 5 0 0G 300.000 5000.000 1390.000 11
7.95954498E+00 1.11163183E-02-3.75197834E-06 5.77246260E-10-3.32768957E-14 2
2.80567891E+04-1.79800372E+01 1.61793372E+00 2.44803904E-02-1.41856503E-05 3
4.16402233E-09-4.90904795E-13 3.04291037E+04 1.66341443E+01 4
C3H5-T 8/12/15 C 3H 5 0 0G 300.000 5000.000 1376.000 11
7.69949212E+00 1.17803985E-02-4.07791749E-06 6.38119222E-10-3.72229675E-14 2
2.61747145E+04-1.68305890E+01 2.29256998E+00 1.98527646E-02-6.42635654E-06 3
-5.90016395E-10 5.05491095E-13 2.85773377E+04 1.39407124E+01 4
! --------- end ARAMCO 2.0 -------------------
LC5H8 C 5H 8 G 300.00 4000.00 1000.00 1
.797205310E+01 .268614160E-01-.956546320E-05 .113079120E-08 .000000000E+00 2
.510466811E+04-.185090870E+02 .176636500E+01 .432678800E-01-.237613290E-04 3
.512588110E-08 .000000000E+00 .684030700E+04 .137180600E+02 4
CYC5H8 C 5H 8 G 300.00 4000.00 1000.00 1
.772447728E+01 .283223160E-01-.115452360E-04 .215408150E-08-.150541780E-12 2
-.782614232E+03-.197696844E+02 .268981400E+01 .209545500E-02 .113036870E-03 3
-.154080700E-06 .627636580E-10 .231396630E+04 .152940560E+02 4
CYC6H8 C 6H 8 G 300.00 4000.00 1384.00 1
.167797183E+02 .200748305E-01-.710732570E-05 .112925397E-08-.665827513E-13 2
.222453062E+04-.729120687E+02-.719572313E+01 .780676798E-01-.620002183E-04 3
.253310854E-07-.423684696E-11 .104082650E+05 .552451233E+02 4
CYC6H10 C 6H 10 G 300.00 4000.00 1388.00 1
.164687940E+02 .250464584E-01-.873323457E-05 .137353265E-08-.804138942E-13 2
-.977694533E+04-.696690108E+02-.607599781E+01 .751138370E-01-.506516889E-04 3
.171683701E-07-.235089637E-11-.166592755E+04 .523699408E+02 4
DIALLYL C 6H 10 G 300.00 4000.00 1413.00 1
.160456030E+02 .234774145E-01-.785797929E-05 .120200542E-08-.690100029E-13 2
.211899382E+04-.588452460E+02-.101375402E+01 .638242808E-01-.440653860E-04 3
.158295163E-07-.230830701E-11 .794033696E+04 .325056094E+02 4
LC5H7 1,4diene-3ylA 1/05C 5.H 7. 0. 0.G 200.000 6000.000 1000. 1 ! CVCCJCVC in itvcreck, but wrong thermodynamics
1.01206141E+01 2.19623708E-02-8.13808356E-06 1.32677709E-09-7.97014062E-14 2
1.97304588E+04-2.73862410E+01 2.36470149E+00 2.39388874E-02 3.85164588E-05 3
-7.07659775E-08 3.11379069E-11 2.27262660E+04 1.71124336E+01 2.47104544E+04 4
CYC5H7 Cy-1en3yl A 9/04C 5.H 7. 0. 0.G 200.000 6000.000 1000. 1
9.74013709E+00 2.15079576E-02-7.71169114E-06 1.24352828E-09-7.43887470E-14 2
1.56355223E+04-2.89664925E+01 2.31203194E+00 7.01023600E-03 9.35725543E-05 3
-1.33744658E-07 5.55553794E-11 1.91721662E+04 1.72892593E+01 2.07617132E+04 4
C5H7 C 5H 7 G 300.00 4000.00 1000.00 1 ! PREVIOUS POLIMI CORRESPONDS TO BURCAT C5H7 Cy-1en-4-yl
.671323690E+01 .274278890E-01-.994311090E-05 .119373240E-08 .000000000E+00 2
.235116384E+05-.112735252E+02 .759315300E+00 .432678800E-01-.237613290E-04 3
.512588110E-08 .000000000E+00 .251686000E+05 .196131100E+02 4
RC6H9A C 6H 9 G 300.00 4000.00 1400.00 1
.170842767E+02 .208842788E-01-.714529004E-05 .110943563E-08-.643676989E-13 2
.201040204E+05-.639326012E+02-.266715213E+01 .726196475E-01-.605323920E-04 3
.266000571E-07-.474613408E-11 .264415017E+05 .402220332E+02 4
RCYC6H9 C 6H 9 G 300.00 4000.00 1381.00 1
.166730638E+02 .227088190E-01-.801509353E-05 .127088484E-08-.748275111E-13 2
.698387216E+04-.723601536E+02-.631908086E+01 .726795534E-01-.484456826E-04 3
.157628084E-07-.202092558E-11 .153574632E+05 .524769640E+02 4
!HE HE 1 G 300.00 4000.00 1000.00 1
! .250000000E+01 .000000000E+00 .000000000E+00 .000000000E+00 .000000000E+00 2
!-.745375000E+03 .928723974E+00 .250000000E+01 .000000000E+00 .000000000E+00 3
! .000000000E+00 .000000000E+00-.745375000E+03 .928723974E+00 4
HE ATcT3EHe 1 0 0 0G 200.00 6000.00 1000.00 1 ! [Ghobad] He <g> ATcT ver. 1.122, DHf298 = 0.000 � 0.000 kJ/mol - fit MAR17
2.49985609E+00 2.19365392E-07-1.07525085E-10 2.07198041E-14-1.39358612E-18 2
-7.45309155E+02 9.29535014E-01 2.49976293E+00 1.01013432E-06-8.24578465E-10 3
-6.85983306E-13 7.24751856E-16-7.45340917E+02 9.29800315E-01 0.00000000E+00 4
!AR AR 1 G 300.00 4000.00 1000.00 1
! .250000000E+01 .000000000E+00 .000000000E+00 .000000000E+00 .000000000E+00 2
!-.745375000E+03 .437967491E+01 .250000000E+01 .000000000E+00 .000000000E+00 3
! .000000000E+00 .000000000E+00-.745375000E+03 .437967491E+01 4
AR ATcT3EAr 1 0 0 0G 200.00 6000.00 1000.00 1 ! [Ghobad] Ar <g> ATcT ver. 1.122, DHf298 = 0.000 � 0.000 kJ/mol - fit MAR17
2.49989176E+00 1.56134837E-07-7.76108557E-11 1.52928085E-14-1.05304493E-18 2
-7.45328403E+02 4.38029835E+00 2.49988611E+00 2.13037960E-07 8.97320772E-10 3
-2.31395752E-12 1.30201393E-15-7.45354481E+02 4.38024367E+00 0.00000000E+00 4
!N2 N 2 G 300.00 4000.00 1000.00 1
! .295257637E+01 .139690040E-02-.492631603E-06 .786010195E-10-.460755204E-14 2
!-.923948688E+03 .587188762E+01 .353100528E+01-.123660988E-03-.502999433E-06 3
! .243530612E-08-.140881235E-11-.104697628E+04 .296747038E+01 4
N2 ATcT3EN 2 0 0 0G 200.00 6000.00 1000.00 1 ! [Ghobad] N2 <g> ATcT ver. 1.122, DHf298 = 0.000 � 0.000 kJ/mol - fit MAR17
2.93802970E+00 1.41838030E-03-5.03281045E-07 8.07555464E-11-4.76064275E-15 2
-9.17180990E+02 5.95521985E+00 3.53603521E+00-1.58270944E-04-4.26984251E-07 3
2.37542590E-09-1.39708206E-12-1.04749645E+03 2.94603724E+00 0.00000000E+00 4
!O2 O 2 G 300.00 4000.00 1000.00 1
! .366096065E+01 .656365811E-03-.141149627E-06 .205797935E-10-.129913436E-14 2
!-.121597718E+04 .341536279E+01 .378245636E+01-.299673416E-02 .984730201E-05 3
!-.968129509E-08 .324372837E-11-.106394356E+04 .365767573E+01 4
O2 ATcT3EO 2 0 0 0G 200.00 6000.00 1000.00 1 ! [Ghobad] O2 <g> ATcT ver. 1.122, DHf298 = 0.000 � 0.000 kJ/mol - fit MAR17
3.65980488E+00 6.59877372E-04-1.44158172E-07 2.14656037E-11-1.36503784E-15 2
-1.21603048E+03 3.42074148E+00 3.78498258E+00-3.02002233E-03 9.92029171E-06 3
-9.77840434E-09 3.28877702E-12-1.06413589E+03 3.64780709E+00 0.00000000E+00 4
!H2 H 2 G 300.00 4000.00 700.00 1
! .122006198E+01-.697178276E-02 .149395345E-04-.735836941E-08 .107706311E-11 2
! .964756277E+03 .127210129E+02 .000000000E+00 .000000000E+00 .000000000E+00 3
! .686975867E-08-.400441121E-11 .113556495E+04 .181719411E+02 4
H2 ATcT3EH 2 0 0 0G 200.00 6000.00 1000.00 1 ! [Ghobad] H2 <g> ATcT ver. 1.122, DHf298 = 0.000 � 0.000 kJ/mol - fit MAR17
2.90207649E+00 8.68992581E-04-1.65864430E-07 1.90851899E-11-9.31121789E-16 2
-7.97948726E+02-8.45591320E-01 2.37694204E+00 7.73916922E-03-1.88735073E-05 3
1.95517114E-08-7.17095663E-12-9.21173081E+02 5.47184736E-01 0.00000000E+00 4
!H2O H 2O 1 G 300.00 4000.00 1000.00 1
! .267703890E+01 .297318160E-02-.773768890E-06 .944335140E-10-.426899910E-14 2
!-.298858940E+05 .688255000E+01 .419863520E+01-.203640170E-02 .652034160E-05 3
!-.548792690E-08 .177196800E-11-.302937260E+05-.849009010E+00 4
H2O ATcT3EH 2O 1 0 0G 200.00 6000.00 1000.00 1 ! [Ghobad] H2O <g> ATcT ver. 1.122, DHf298 = -241.833 � 0.027 kJ/mol - fit MAR17
2.73117512E+00 2.95136995E-03-8.35359785E-07 1.26088593E-10-8.40531676E-15 2
-2.99169082E+04 6.55183000E+00 4.20147551E+00-2.05583546E-03 6.56547207E-06 3
-5.52906960E-09 1.78282605E-12-3.02950066E+04-8.60610906E-01-2.90858262E+04 4
!H2O2 H 2O 2 G 300.00 4000.00 1000.00 1
! .457977305E+01 .405326003E-02-.129844730E-05 .198211400E-09-.113968792E-13 2
!-.180071775E+05 .664970694E+00 .431515149E+01-.847390622E-03 .176404323E-04 3
!-.226762944E-07 .908950158E-11-.177067437E+05 .327373319E+01 4
H2O2 ATcT3EH 2O 2 0 0G 200.00 6000.00 1000.00 1 ! [Ghobad] H2O2 <g> ATcT ver. 1.122, DHf298 = -135.457 � 0.064 kJ/mol - fit MAR17
4.54017480E+00 4.15970971E-03-1.30876777E-06 2.00823615E-10-1.15509243E-14 2
-1.79514029E+04 8.55881745E-01 4.23854160E+00-2.49610911E-04 1.59857901E-05 3
-2.06919945E-08 8.29766320E-12-1.76486003E+04 3.58850097E+00-1.62917334E+04 4
!CO C 1O 1 G 300.00 4000.00 1000.00 1
! .304848590E+01 .135172810E-02-.485794050E-06 .788536440E-10-.469807460E-14 2
!-.142661170E+05 .601709770E+01 .357953350E+01-.610353690E-03 .101681430E-05 3
! .907005860E-09-.904424490E-12-.143440860E+05 .350840930E+01 4
CO ATcT3EC 1O 1 0 0G 200.00 6000.00 1000.00 1 ! [Ghobad] CO <g> ATcT ver. 1.122, DHf298 = -110.523 � 0.026 kJ/mol - fit MAR17
3.03397274E+00 1.37328118E-03-4.96445087E-07 8.10281447E-11-4.85331749E-15 2
-1.42586044E+04 6.10076092E+00 3.59508377E+00-7.21196937E-04 1.28238234E-06 3
6.52429293E-10-8.21714806E-13-1.43448968E+04 3.44355598E+00-1.32928623E+04 4
!CO2 C 1O 2 G 300.00 4000.00 1000.00 1
! .463651110E+01 .274145690E-02-.995897590E-06 .160386660E-09-.916198570E-14 2
!-.490249040E+05-.193489550E+01 .235681300E+01 .898412990E-02-.712206320E-05 3
! .245730080E-08-.142885480E-12-.483719710E+05 .990090350E+01 4
CO2 ATcT3EC 1O 2 0 0G 200.00 6000.00 1000.00 1 ! [Ghobad] CO2 <g> ATcT ver. 1.122, DHf298 = -393.475 � 0.015 kJ/mol - fit MAR17
4.63537470E+00 2.74559459E-03-9.98282389E-07 1.61013606E-10-9.22018642E-15 2
-4.90203677E+04-1.92887630E+00 2.20664321E+00 1.00970086E-02-9.96338809E-06 3
5.47155623E-09-1.27733965E-12-4.83529864E+04 1.05261943E+01-4.73241678E+04 4
CH2O C 1H 2O 1 G 300.00 4000.00 1000.00 1
.316952665E+01 .619320560E-02-.225056366E-05 .365975660E-09-.220149458E-13 2
-.145486831E+05 .604207898E+01 .479372312E+01-.990833322E-02 .373219990E-04 3
-.379285237E-07 .131772641E-10-.143791953E+05 .602798058E+00 4
HCOOH C 1H 2O 2 G 300.00 4000.00 1000.00 1
.461383160E+01 .644963640E-02-.229082510E-05 .367160470E-09-.218736750E-13 2
-.453303180E+05 .847883830E+00 .389836160E+01-.355877950E-02 .355205380E-04 3
-.438499590E-07 .171077690E-10-.467785744E+05 .734953970E+01 4
HCO3H C 1H 2O 3 G 300.00 4000.00 1378.00 1
.987503581E+01 .464663708E-02-.167230522E-05 .268624413E-09-.159595232E-13 2
-.380502456E+05-.224938942E+02 .242464726E+01 .219706380E-01-.168705546E-04 3
.625612194E-08-.911645843E-12-.354828006E+05 .175027796E+02 4
CH4 C 1H 4 G 300.00 4000.00 1000.00 1
.165326226E+01 .100263099E-01-.331661238E-05 .536483138E-09-.314696758E-13 2
-.100095936E+05 .990506283E+01 .514911468E+01-.136622009E-01 .491453921E-04 3
-.484246767E-07 .166603441E-10-.102465983E+05-.463848842E+01 4
CH3OH C 1H 4O 1 G 300.00 4000.00 1000.00 1
.352726795E+01 .103178783E-01-.362892944E-05 .577448016E-09-.342182632E-13 2
-.260028834E+05 .516758693E+01 .565851051E+01-.162983419E-01 .691938156E-04 3
-.758372926E-07 .280427550E-10-.256119736E+05-.897330508E+00 4
CH3O2H C 1H 4O 2 G 300.00 4000.00 1000.00 1
.776538058E+01 .861499712E-02-.298006935E-05 .468638071E-09-.275339255E-13 2
-.182979984E+05-.143992663E+02 .290540897E+01 .174994735E-01 .528243630E-05 3
-.252827275E-07 .134368212E-10-.168894632E+05 .113741987E+02 4
C2H2 C 2H 2 G 300.00 4000.00 1000.00 1
.465878489E+01 .488396667E-02-.160828888E-05 .246974544E-09-.138605959E-13 2
.257594042E+05-.399838194E+01 .808679682E+00 .233615762E-01-.355172234E-04 3
.280152958E-07-.850075165E-11 .264289808E+05 .139396761E+02 4
CH2CO C 2H 2O 1 G 300.00 4000.00 1000.00 1
.575871449E+01 .635124053E-02-.225955361E-05 .362321512E-09-.215855515E-13 2
-.808533464E+04-.496490444E+01 .213241136E+01 .181319455E-01-.174093315E-04 3
.935336040E-08-.201724844E-11-.714808520E+04 .133807969E+02 4
CHOCHO C 2H 2O 2 G 300.00 4000.00 1000.00 1
.872506895E+01 .633096819E-02-.235574814E-05 .389782853E-09-.237486912E-13 2
-.291024131E+05-.203903909E+02 .468412461E+01 .478012819E-03 .426390768E-04 3
-.579018239E-07 .231669328E-10-.271985007E+05 .451187184E+01 4
C2H4 C 2H 4 G 300.00 4000.00 1000.00 1
.399182724E+01 .104833908E-01-.371721342E-05 .594628366E-09-.353630386E-13 2
.426865851E+04-.269081762E+00 .395920063E+01-.757051373E-02 .570989993E-04 3
-.691588352E-07 .269884190E-10 .508977598E+04 .409730213E+01 4
CH3CHO C 2H 4O 1 G 300.00 4000.00 1000.00 1
.540411080E+01 .117230590E-01-.422631370E-05 .683724510E-09-.409848630E-13 2
-.225931220E+05-.348079170E+01 .472945950E+01-.319328580E-02 .475349210E-04 3
-.574586110E-07 .219311120E-10-.215728780E+05 .410301590E+01 4
C2H4O1-2 C 2H 4O 1 G 300.00 4000.00 1000.00 1
.548876410E+01 .120461900E-01-.433369310E-05 .700283110E-09-.419490880E-13 2
-.918042510E+04-.707996050E+01 .375905320E+01-.944121800E-02 .803097210E-04 3
-.100807880E-06 .400399210E-10-.756081430E+04 .784974750E+01 4
CH3CO2H C 2H 4O 2 G 300.00 4000.00 1000.00 1
.767084601E+01 .135152602E-01-.525874333E-05 .893184479E-09-.553180543E-13 2
-.557560970E+05-.154677315E+02 .278950201E+01 .999941719E-02 .342572245E-04 3
-.509031329E-07 .206222185E-10-.534752488E+05 .141053123E+02 4
CH3OCHO C 2H 4O 2 0G 200.000 6000.00 1000.00 1 !test MP da Glarborg, Goos, Burcat, Ruscic
6.33360880E+00 1.34851485E-02-4.84305805E-06 7.81719241E-10-4.67917447E-14 2
-4.61313237E+04-6.91542601E+00 5.96757028E+00-9.38085425E-03 7.07648417E-05 3
-8.29932227E-08 3.13522917E-11-4.48709982E+04 7.50341113E-01-4.30327223E+04 4
CH2OHCHO C 2H 4O 2 G 300.00 4000.00 1000.00 1
.691088832E+01 .123280849E-01-.438373062E-05 .703055164E-09-.419009846E-13 2
-.400211587E+05-.696132551E+01 .614926095E+01-.596828114E-02 .596003337E-04 3
-.716663578E-07 .274014411E-10-.388356849E+05 .186644598E+01 4
C2-OQOOH C 2H 4O 3 G 300.00 4000.00 1000.00 1
.127662941E+02 .102143437E-01-.363547001E-05 .583491588E-09-.347179974E-13 2
-.753528536E+05-.396511752E+02 .280443702E+01 .210851644E-01 .335863233E-04 3
-.702669107E-07 .326849274E-10-.720649998E+05 .151180675E+02 4
CH3CO3H C 2H 4O 3 G 300.00 4000.00 1000.00 1
.127662941E+02 .102143437E-01-.363547001E-05 .583491588E-09-.347179974E-13 2
-.753528536E+05-.396511752E+02 .280443702E+01 .210851644E-01 .335863233E-04 3
-.702669107E-07 .326849274E-10-.720649998E+05 .151180675E+02 4
DME-OQOOH C 2H 4O 4 G 300.00 4000.00 1000.00 1
.114777196E+02 .831667150E-02-.185084560E-05 .103274160E-09 .000000000E+00 2
-.451075908E+05-.290204723E+02 .484746000E+01 .218580610E-01-.904284660E-05 3
.384145300E-09 .000000000E+00-.429209100E+05 .674072600E+01 4
HOCOOH 6/26/95 THERMC 1H 2O 3 0G 300.000 5000.000 1378.00 21
+9.87503878E+00+4.64663708E-03-1.67230522E-06+2.68624413E-10-1.59595232E-14 2
-3.80502496E+04-2.24939155E+01+2.42464726E+00+2.19706380E-02-1.68705546E-05 3
+6.25612194E-09-9.11645843E-13-3.54828006E+04+1.75027796E+01+0.00000000E+00 4
C2H6 C 2H 6 G 300.00 4000.00 1000.00 1
.404666411E+01 .153538802E-01-.547039485E-05 .877826544E-09-.523167531E-13 2
-.124473499E+05-.968698313E+00 .429142572E+01-.550154901E-02 .599438458E-04 3
-.708466469E-07 .268685836E-10-.115222056E+05 .266678994E+01 4
CH3OCH3 C 2H 6O 1 G 300.00 4000.00 1000.00 1
.564844274E+01 .163381875E-01-.586802189E-05 .946836384E-09-.566504295E-13 2
-.250864216E+05-.596267354E+01 .530562273E+01-.214253958E-02 .530873092E-04 3
-.623146897E-07 .230730916E-10-.239655820E+05 .713244569E+00 4
C2H5OH C 2H 6O 1 G 300.00 4000.00 1000.00 1
.656243650E+01 .152042220E-01-.538967950E-05 .862250110E-09-.512897870E-13 2
-.315256210E+05-.947302020E+01 .485869570E+01-.374017260E-02 .695553780E-04 3
-.886547960E-07 .351688350E-10-.299961320E+05 .480185450E+01 4
C2H5O2H C 2H 6O 2 G 300.00 4000.00 1000.00 1
.958691079E+01 .148603589E-01-.529787964E-05 .847317148E-09-.503436325E-13 2
-.238367900E+05-.228310676E+02 .414672004E+01 .978668137E-02 .491492257E-04 3
-.742532076E-07 .311169441E-10-.214671219E+05 .984024999E+01 4
CH2OHCH2OH C 2H 6O 2 G 300.00 4000.00 1000.00 1
.791471937E+01 .158415156E-01-.553486929E-05 .873346629E-09-.514003705E-13 2
-.506036554E+05-.123696999E+02 .612883088E+01-.772943096E-02 .865891028E-04 3
-.109211943E-06 .432667518E-10-.488825925E+05 .334129960E+01 4
C3H4-P C 3H 4 G 300.00 4000.00 1000.00 1
.602524000E+01 .113365420E-01-.402233910E-05 .643760630E-09-.382996350E-13 2
.196209420E+05-.860437850E+01 .268038690E+01 .157996510E-01 .250705960E-05 3
-.136576230E-07 .661542850E-11 .208023740E+05 .987693510E+01 4
C3H4-A C 3H 4 G 300.00 4000.00 1000.07 1
.631687220E+01 .111337280E-01-.396293780E-05 .635642380E-09-.378755400E-13 2
.201174950E+05-.109957660E+02 .261304450E+01 .121225750E-01 .185398800E-04 3
-.345251490E-07 .153350790E-10 .215415670E+05 .102261390E+02 4
C2H3CHO C 3H 4O 1 G 300.00 4000.00 1000.00 1
.820654919E+01 .128492916E-01-.464285331E-05 .751738738E-09-.451298116E-13 2
-.118838341E+05-.149881933E+02 .469868861E+01 .499965957E-02 .438587397E-04 3
-.612883900E-07 .248508985E-10-.100875286E+05 .729812046E+01 4
CHOCH2CHO C 3H 4O 2 G 300.00 4000.00 1000.00 1
.104962923E+02 .120559957E-01-.434149310E-05 .699425892E-09-.418003976E-13 2
-.437332461E+05-.275425657E+02 .124227207E+01 .300698605E-01-.148206586E-05 3
-.242738150E-07 .133121686E-10-.408667843E+05 .219242842E+02 4
CH3COCHO C 3H 4O 2 G 300.00 4000.00 1000.00 1
.104962923E+02 .120559957E-01-.434149310E-05 .699425892E-09-.418003976E-13 2
-.437332461E+05-.275425657E+02 .124227207E+01 .300698605E-01-.148206586E-05 3
-.242738150E-07 .133121686E-10-.408667843E+05 .219242842E+02 4
C3H4O3 C 3H 4O 3 G 300.00 4000.00 1388.00 1
.137530675E+02 .108054207E-01-.364230159E-05 .560730953E-09-.323659923E-13 2
-.577839662E+05-.401019465E+02 .208981535E+01 .383715226E-01-.282590499E-04 3
.104299134E-07-.153140407E-11-.538199819E+05 .223338530E+02 4
KEA3BG C 3H 4O 4 G 300.00 4000.00 1387.00 1
.188513241E+02 .920926912E-02-.331625639E-05 .532903065E-09-.316697392E-13 2
-.488407829E+05-.672981510E+02 .114193480E+01 .543367117E-01-.478232702E-04 3
.206439596E-07-.352353283E-11-.431220565E+05 .263898462E+02 4
C3H6 C 3H 6 G 300.00 4000.00 1000.00 1
.603870234E+01 .162963931E-01-.582130800E-05 .935936829E-09-.558603143E-13 2
-.741715057E+03-.843825992E+01 .383464468E+01 .329078952E-02 .505228001E-04 3
-.666251176E-07 .263707473E-10 .788717123E+03 .753408013E+01 4
C3H5OH C 3H 6O 1 G 300.00 4000.00 1000.00 1
.811285474E+01 .171952419E-01-.606427393E-05 .967014746E-09-.573968013E-13 2
-.214419954E+05-.172623867E+02 .511393563E+01 .469115954E-02 .542574797E-04 3
-.729774751E-07 .290683409E-10-.196373114E+05 .316334698E+01 4
C2H5CHO C 3H 6O 1 G 300.00 4000.00 1000.00 1
.744085690E+01 .177301764E-01-.634081568E-05 .102040803E-08-.609461714E-13 2
-.260055814E+05-.144195446E+02 .424529681E+01 .668296706E-02 .493337933E-04 3
-.671986124E-07 .267262347E-10-.241473007E+05 .690738560E+01 4
CH3COCH3 C 3H 6O 1 G 300.00 4000.00 1000.00 1
.729796974E+01 .175656913E-01-.631678065E-05 .102025553E-08-.610903592E-13 2
-.295368927E+05-.127591704E+02 .555638920E+01-.283863547E-02 .705722951E-04 3
-.878130984E-07 .340290951E-10-.278325393E+05 .231960221E+01 4
C3H6O C 3H 6O 1 G 300.00 4000.00 1000.00 1
.801491079E+01 .173919953E-01-.626027968E-05 .101188256E-08-.606239111E-13 2
-.151980838E+05-.188279964E+02 .342806676E+01 .625176642E-02 .613196311E-04 3
-.860387185E-07 .351371393E-10-.128446646E+05 .104244994E+02 4
C3H5OOH C 3H 6O 2 G 300.00 4000.00 1382.00 1
.139268456E+02 .135384067E-01-.474335693E-05 .748389157E-09-.439105886E-13 2
-.132537727E+05-.456757848E+02 .221491505E+01 .390935107E-01-.258809564E-04 3
.870894601E-08-.120793929E-11-.896037969E+04 .179425329E+02 4
CH2OHCOCH3 C 3H 6O 2 G 300.00 4000.00 1000.00 1
.110374327E+02 .169177041E-01-.598872959E-05 .957507054E-09-.569424407E-13 2
-.479270048E+05-.288076231E+02 .352624872E+01 .266034923E-01 .115090267E-04 3
-.353751170E-07 .166033210E-10-.453401970E+05 .125889401E+02 4
CH2OHCH2CHO C 3H 6O 2 G 300.00 4000.00 1382.00 1
.118936666E+02 .144153203E-01-.477525443E-05 .726036430E-09-.415285995E-13 2
-.459271652E+05-.327285750E+02 .266613285E+01 .346302298E-01-.214380719E-04 3
.690469334E-08-.916939105E-12-.425706030E+05 .173358364E+02 4
C3-OQOOH C 3H 6O 3 G 300.00 4000.00 1391.00 1
.170285271E+02 .130716784E-01-.459310856E-05 .726135156E-09-.426658337E-13 2
-.416334217E+05-.592513577E+02 .768933034E+00 .546905880E-01-.465072405E-04 3
.203159585E-07-.358398999E-11-.363238861E+05 .268291637E+02 4
C3H8 C 3H 8 G 300.00 4000.00 1000.00 1
.666919760E+01 .206108751E-01-.736512349E-05 .118434262E-08-.706914630E-13 2
-.162754066E+05-.131943379E+02 .421093013E+01 .170886504E-02 .706530164E-04 3
-.920060565E-07 .364618453E-10-.143810883E+05 .561004451E+01 4
NC3H7OH C 3H 8O 1 0G 300.000 5000.000 1400.000 31 !\AUTHOR: CR/KPS !\REF: GA !\COMMENT: FITTED WITH THERM ON 11_08_2016_20_43_11
1.14717073E+01 1.71812521E-02-5.78165901E-06 8.87786623E-10-5.11116063E-14 2
-3.65788256E+04-3.49774412E+01-1.28694006E-01 4.25920996E-02-2.62946409E-05 3
8.07203568E-09-9.57756657E-13-3.24028755E+04 2.78855895E+01 4
IC3H7OH C 3H 8O 1 G 300.00 4000.00 1000.00 1
.964183701E+01 .200230715E-01-.711967189E-05 .114138950E-08-.679935249E-13 2
-.374835623E+05-.256288343E+02 .430755345E+01 .102582798E-01 .619565411E-04 3
-.902973802E-07 .373936384E-10-.349249212E+05 .755995822E+01 4
C3H7OOH C 3H 8O 2 G 300.00 4000.00 1000.00 1
.104115631E+02 .213763889E-01-.755819870E-05 .120207180E-08-.711798090E-13 2
-.268935445E+05-.235428789E+02 .708977756E+01-.486163264E-02 .103253531E-03 3
-.133200956E-06 .530799252E-10-.244194556E+05 .174859215E+01 4
GLYCEROL C 3H 8O 3 G 300.00 4000.00 1000.00 1
.143043899E+02 .198820797E-01-.705141811E-05 .112196047E-08-.663290455E-13 2
-.753417115E+05-.407500023E+02 .129036739E+01 .687295831E-01-.824160146E-04 3
.568196772E-07-.162329302E-10-.723210175E+05 .234582202E+02 4
!C4H2 C 4H 2 G 300.00 4000.00 1000.00 1 !polimi
! .903147468E+01 .604725210E-02-.194878790E-05 .275486300E-09-.138560800E-13 2
! .529472934E+05-.238511290E+02 .400519100E+01 .198100000E-01-.986587660E-05 3
!-.663515820E-08 .607741290E-11 .542406400E+05 .184573600E+01 4
C4H2 C 4H 2 G 300.00 4000.00 1000.00 1 !Burcat kik
8.65615648E+00 6.74465042E-03-2.36868410E-06 3.76553454E-10-2.22995205E-14 2
5.22459295E+04-2.18462806E+01-5.02389168E-01 5.25164044E-02-9.29945578E-05 3
8.17206506E-08-2.73537313E-11 5.38574848E+04 2.06780532E+01 5.53688672E+04 4
!C4H4 C 4H 4 G 300.00 4000.00 1000.00 1 !ARAMCO
! .665080310E+01 .161294300E-01-.719388700E-05 .149817800E-08-.118641100E-12 2
! .311958636E+05-.979559836E+01-.191524700E+01 .527508700E-01-.716559400E-04 3
! .550724200E-07-.172862200E-10 .329785000E+05 .314199800E+02 4
C4H4 C 4H 4 G 300.00 4000.00 1000.00 1 !Burcat kik
7.98456038E+00 1.20558816E-02-4.23587475E-06 6.73646140E-10-3.99059864E-14 2
3.11993029E+04-1.67958975E+01 1.37368786E+00 2.88801256E-02-1.46863874E-05 3
-3.91045446E-09 4.78133572E-12 3.30633344E+04 1.75941274E+01 3.46213066E+04 4
FURAN Furan T05/10C 4.H 4.O 1. 0.G 200.000 6000.000 1000. 1 !BURCAT
9.38934815E+00 1.40291272E-02-5.07755291E-06 8.24137746E-10-4.95320289E-14 2
-8.61901204E+03-2.79176954E+01 8.47468962E-01 1.31773848E-02 5.99735711E-05 3
-9.71562635E-08 4.22733668E-11-5.30444911E+03 2.14931050E+01-4.10826086E+03 4
!FURAN C 4H 4O 1 G 300.00 4000.00 1000.00 1
! .135912211E+02 .987450910E-02-.345325238E-05 .544429808E-09-.319349896E-13 2
!-.115639534E+05-.542513644E+02-.750030326E+01 .699899868E-01-.695485649E-04 3
! .333968809E-07-.619467883E-11-.541634292E+04 .550218432E+02 4
CH2CCHCHO C 4H 4O 1 G 300.00 4000.00 1000.00 1
.929991052E+01 .152201510E-01-.615883937E-05 .112678366E-08-.769359137E-13 2
.368009609E+04-.220663746E+02 .123852148E+01 .356054647E-01-.236786887E-04 3
.592234361E-08 .282885884E-12 .610569242E+04 .202911558E+02 4
C4H6 1,3-butadienT05/04C 4.H 6. 0. 0.G 200.000 6000.000 1000. 1 !Burcat MP
7.62637466E+00 1.72523403E-02-6.09184911E-06 9.70800102E-10-5.76169721E-14 2
9.55306395E+03-1.48325259E+01 4.10599669E+00 5.05575563E-03 5.83885454E-05 3
-8.05950198E-08 3.27447711E-11 1.15092468E+04 8.42978067E+00 1.33302095E+04 4
IC3H5CHO C 4H 6O 1 G 300.00 4000.00 1396.00 1
.136175682E+02 .137917192E-01-.473370118E-05 .736655226E-09-.420097974E-13 2
-.199994281E+05-.472987367E+02 .627183793E+00 .466780254E-01-.374430631E-04 3
.158330542E-07-.273952155E-11-.157203117E+05 .216034294E+02 4
C3H5CHO C 4H 6O 1 G 300.00 4000.00 1394.00 1
.121670926E+02 .150749706E-01-.518640017E-05 .808302587E-09-.470194864E-13 2
-.156762389E+05-.365095664E+02-.227554121E-01 .441176181E-01-.322046234E-04 3
.124986163E-07-.202269249E-11-.114618192E+05 .288193193E+02 4
ETIBALDGB C 4H 6O 2 G 300.00 4000.00 1000.00 1
.130577477E+02 .906905120E-02-.308189261E-05 .476481380E-09-.275669277E-13 2
-.369274825E+05-.425273740E+02 .147485987E+00 .464706296E-01-.451901760E-04 3
.219641008E-07-.416219125E-11-.331809255E+05 .242182934E+02 4
ETALD4X C 4H 6O 2 G 300.00 4000.00 1000.00 1
.130577477E+02 .906905120E-02-.308189261E-05 .476481380E-09-.275669277E-13 2
-.369274825E+05-.425273740E+02 .147485987E+00 .464706296E-01-.451901760E-04 3
.219641008E-07-.416219125E-11-.331809255E+05 .242182934E+02 4
ETIBALDGG C 4H 6O 2 G 300.00 4000.00 1000.00 1
.130577477E+02 .906905120E-02-.308189261E-05 .476481380E-09-.275669277E-13 2
-.369274825E+05-.425273740E+02 .147485987E+00 .464706296E-01-.451901760E-04 3
.219641008E-07-.416219125E-11-.331809255E+05 .242182934E+02 4
C4H6O2 C 4H 6O 2 G 300.00 4000.00 1375.00 1
.135393551E+02 .168328392E-01-.587873230E-05 .925553795E-09-.542254877E-13 2
-.462482008E+05-.437360830E+02 .182538964E+01 .377978336E-01-.172044878E-04 3
.195698878E-08 .398612932E-12-.415126261E+05 .214925508E+02 4
MACRIL C 4H 6O 2 G 300.00 4000.00 1000.00 1
.962595080E+01 .202069860E-01-.684948550E-05 .109063620E-08-.671284990E-13 2
-.414857110E+05-.177414250E+02-.929250120E+00 .565245670E-01-.531143270E-04 3
.263405850E-07-.484636380E-11-.390243280E+05 .347643170E+02 4
KEA4X C 4H 6O 4 G 300.00 4000.00 1000.00 1
.844721220E+01 .279565620E-01-.931325210E-05 .146601490E-08-.895812420E-13 2
-.149523750E+05-.219017790E+01 .170003960E+01 .665491220E-01-.743515920E-04 3
.459831110E-07-.114108380E-10-.146870580E+05 .263355290E+02 4
KIA4G3 C 4H 6O 4 G 300.00 4000.00 1000.00 1
.308381600E+02-.332377100E-02 .408622100E-05-.107259400E-08 .893684300E-13 2
-.609320200E+05-.128876900E+03 .279202700E+01 .460692000E-01-.161793100E-04 3
-.299433100E-08 .105548900E-11-.505399900E+05 .259977500E+02 4
KIA4G2 C 4H 6O 4 G 300.00 4000.00 1000.00 1
.252315400E+02-.400599800E-02 .411576000E-05-.101225600E-08 .821198700E-13 2
-.541802300E+05-.106393200E+03 .276106400E+01 .360555700E-01-.139183000E-04 3
-.578268000E-09 .202447700E-12-.458617500E+05 .176080200E+02 4
C4H8-1 C 4H 8 G 300.00 4000.00 1392.00 1
.113508668E+02 .180617877E-01-.616093029E-05 .954652959E-09-.553089641E-13 2
-.597871038E+04-.364369438E+02-.831372089E+00 .452580978E-01-.293658559E-04 3
.100220436E-07-.143191680E-11-.157875035E+04 .295084236E+02 4
IC4H8 C 4H 8 G 300.00 4000.00 1388.00 1
.112258330E+02 .181795798E-01-.620348592E-05 .961444458E-09-.557088057E-13 2
-.769983777E+04-.373306704E+02 .938433173E+00 .390547287E-01-.216437148E-04 3
.587267077E-08-.614435479E-12-.374817891E+04 .191442985E+02 4
C4H8O C 4H 8O 1 G 300.00 4000.00 1371.00 1
.154228514E+02 .170211052E-01-.606347951E-05 .967354762E-09-.571992419E-13 2
-.220196123E+05-.613882135E+02-.253690104E+01 .543995707E-01-.343390305E-04 3
.101079922E-07-.110262736E-11-.152980680E+05 .367400719E+02 4
MEK C 4H 8O 1 G 300.00 4000.00 1000.00 1
.929655016E+01 .229172746E-01-.822048591E-05 .132404838E-08-.791751980E-13 2
-.334442311E+05-.204993263E+02 .661978185E+01 .851847835E-02 .510322077E-04 3
-.658433042E-07 .249110484E-10-.315251691E+05-.109485469E+01 4
C3H7CHO C 4H 8O 1 G 300.00 4000.00 1460.00 1
.177916692E+02 .160697035E-01-.578626200E-05 .929729307E-09-.552476040E-13 2
-.343943030E+05-.708794705E+02 .269734263E+01 .347742121E-01-.145911329E-05 3
-.117722414E-07 .392653613E-11-.276350928E+05 .158339562E+02 4
IC3H7CHO C 4H 8O 1 G 300.00 4000.00 1391.00 1
.137503148E+02 .183126722E-01-.628572629E-05 .978250756E-09-.568538653E-13 2
-.326938845E+05-.477281342E+02-.273021382E+00 .489696307E-01-.312770049E-04 3
.100052945E-07-.127512074E-11-.276054737E+05 .283451139E+02 4
!NC4H7OH C 4H 8O 1 G 300.00 4000.00 1000.00 1
! .863167950E+01 .241150480E-01-.832957180E-05 .134433130E-08-.835340300E-13 2
!-.230779140E+05-.163015210E+02 .173864090E+01 .369849060E-01-.680297030E-05 3
!-.128647340E-07 .662652570E-11-.209184180E+05 .207395880E+02 4
NC4H7OH C 4H 8O 1 G 300.00 5000.00 1400.00 1 !Sarathy PECS c4h7oh1-1
1.44612867E+01 1.71471992E-02-5.75989418E-06 8.83304217E-10-5.08053961E-14 2
-2.79941834E+04-5.06228722E+01-1.18168398E+00 5.97645754E-02-5.14756807E-05 3
2.34495059E-08-4.30429836E-12-2.31416659E+04 3.12800130E+01 4
!IC4H7OH C 4H 8O 1 G 300.00 4000.00 1000.00 1 !da calcolare MP
! .863167950E+01 .241150480E-01-.832957180E-05 .134433130E-08-.835340300E-13 2
!-.230779140E+05-.163015210E+02 .173864090E+01 .369849060E-01-.680297030E-05 3
!-.128647340E-07 .662652570E-11-.209184180E+05 .207395880E+02 4
IC4H7OH C 4H 8O 1 G 300.00 4000.00 1384.00 1 !Sarathy PECS
1.35043419E+01 1.78646968E-02-5.99304371E-06 9.18717641E-10-5.28435302E-14 2
-2.58255688E+04-4.44645715E+01 1.69099899E+00 4.27168891E-02-2.49281695E-05 3
7.00961522E-09-7.23262828E-13-2.14512334E+04 1.99500833E+01 4
ALDC6 C 6H 12O 1 G 300.00 4000.00 1000.00 1
.198891043E+02 .271869340E-01-.927391515E-05 .143744158E-08-.833090761E-13 2
-.397523444E+05-.760741671E+02 .137517192E+01 .665669689E-01-.404423050E-04 3
.123836270E-07-.152905857E-11-.328740986E+05 .248343934E+02 4
ETC3H4O2 C 3H 4O 2 G 300.00 4000.00 1404.00 1
.130577477E+02 .906905120E-02-.308189261E-05 .476481380E-09-.275669277E-13 2
-.369274825E+05-.425273740E+02 .147485987E+00 .464706296E-01-.451901760E-04 3
.219641008E-07-.416219125E-11-.331809255E+05 .242182934E+02 4
RALD6XOO C 6H 11O 3 G 300.00 3500.00 1240.00 1
5.00092571e+01-5.34134237e-02 6.46290118e-05-2.28766994e-08 2.64030350e-12 2
-4.06673528e+04-2.20829565e+02-1.12640289e+01 1.44242337e-01-1.74470699e-04 3
1.05671532e-07-2.32766787e-11-2.54715779e+04 8.79592018e+01 4
RALD6X C 6H 11O 1 G 300.00 4000.00 1378.00 1
1.32757019E+01 3.87287541E-02-1.48883385E-05 2.46746786E-09-1.48880472E-13 2
-1.81757665E+04-4.13894477E+01 3.91575795E+00 5.06035891E-02-1.65881567E-05 3
-1.45714100E-10 6.94235310E-13-1.35519690E+04 1.30373730E+01 4
QA6X C 6H 11O 3 G 300.00 3500.00 1020.00 1
3.16179272e+01-1.36493906e-02 3.39152683e-05-1.31900640e-08 1.56959129e-12 2
-3.26152699e+04-1.14322463e+02-3.56697724e+00 1.24330627e-01-1.68996522e-04 3
1.19432021e-07-3.09358218e-11-2.54375494e+04 5.61211162e+01 4
ZA6X C 6H 11O 5 G 300.00 3500.00 1030.00 1
4.82844919e+01-4.15707488e-02 6.14657190e-05-2.30375151e-08 2.73823914e-12 2
-5.69207575e+04-1.98450743e+02-1.56034002e+01 2.06537570e-01-2.99857075e-04 3
2.10828371e-07-5.40253255e-11-4.37598517e+04 1.11659856e+02 4
KEA6X C 6H 10O 4 G 300.00 3500.00 890.00 1
2.81159858e+01-1.51101039e-02 3.53666265e-05-1.35086152e-08 1.59169636e-12 2
3.74972700e+04-9.42664402e+01 2.11579046e-01 1.10302960e-01-1.76003706e-04 3
1.44821222e-07-4.28829769e-11 4.24642543e+04 3.71043849e+01 4
ETALD6X C 6H 10O 2 G 300.00 4000.00 1000.00 1
1.30577477E+01 9.06905120E-03-3.08189261E-06 4.76481380E-10-2.75669277E-14 2
-3.69274825E+04-4.25273740E+01 1.47485987E-01 4.64706296E-02-4.51901760E-05 3
2.19641008E-08-4.16219125E-12-3.31809255E+04 2.42182934E+01 4
C5H9CHO C 6H 10O 1 G 300.00 4000.00 1000.00 1
.555649280E+01 .338399710E-01-.129908190E-04 .225842790E-08-.147803790E-12 2
-.155583360E+05 .376697540E+01 .117554640E+01 .506138280E-01-.305173360E-04 3
.629100420E-08 .920183740E-12-.149438880E+05 .244076960E+02 4
C4H7CHO C 6H 10O 1 G 300.00 4000.00 1000.00 1
8.86179270E+00 2.44574708E-02-9.08860959E-06 1.53336524E-09 -9.74116382E-14 2
-1.56172875E+04-1.63712955E+01 5.76395494E-01 4.73657231E-02 -3.13609797E-05 3
9.39481025E-09-5.51254375E-13-1.32028536E+04 2.66135077E+01 4
HEXENOL C 6H 12O 1 G 300.00 4000.00 1000.00 1
.103979970E+02 .398469010E-01-.142748760E-04 .236355490E-08-.149482190E-12 2
-.292509820E+05-.215428390E+02-.118271340E+01 .737594660E-01-.453636600E-04 3
.102038220E-07 .738389660E-12-.264012700E+05 .372503170E+02 4
HEXANOLOOH C 6H 14O 3 G 300.00 4000.00 1393.00 1
.277094420E+02 .348487880E-01-.119777002E-04 .186556340E-08-.108475524E-12 2
-.486083259E+05-.114399507E+03 .629165042E+00 .970053636E-01-.668336695E-04 3
.241186253E-07-.361669837E-11-.390326607E+05 .315310044E+02 4
RNC3OHOOX C 3H 7O 3 G 300.00 4000.00 1000.00 1
.411965608E+02 .371937787E-02-.401906883E-06 .401609731E-10-.217032561E-14 2
-.505341163E+05-.188000505E+03 .203813494E+01 .784218645E-01-.441306601E-04 3
.956957259E-08-.134730026E-11-.362640104E+05 .268180208E+02 4
QNC3OHOOX C 3H 7O 3 G 300.00 4000.00 1000.00 1
.410726584E+02 .325163393E-02-.312770829E-06 .282397537E-10-.137453673E-14 2
-.449667530E+05-.183380687E+03 .255294420E+01 .839412693E-01-.653740910E-04 3
.319006074E-07-.896548855E-11-.312800193E+05 .261620056E+02 4
ZNC3OHOOX C 3H 7O 5 G 300.00 4000.00 1000.00 1
.164918847E+02 .468250506E-01-.164871837E-04 .270739186E-08-.170379572E-12 2
-.513214862E+05-.386393956E+02 .131429341E+01 .103179790E+00-.802039006E-04 3
.264187232E-07-.137184908E-11-.487698967E+05 .341039048E+02 4
KEHYNC3OH C 3H 6O 4 G 300.00 4000.00 1000.00 1
.603831357E+00 .666768020E-01-.271765190E-04 .493142950E-08-.332781746E-12 2
-.637785333E+05 .469431419E+02 .227567354E+01 .864199139E-01-.619813992E-04 3
.165976198E-07 .130342673E-11-.669640942E+05 .287560117E+02 4
KEA3B3L C 3H 4O 4 G 300.00 4000.00 1387.00 1
.188513241E+02 .920926912E-02-.331625639E-05 .532903065E-09-.316697392E-13 2
-.488407829E+05-.672981510E+02 .114193480E+01 .543367117E-01-.478232702E-04 3
.206439596E-07-.352353283E-11-.431220565E+05 .263898462E+02 4
!************************Hexanol Thermo*********************************! !MP
C6H13OH C 6H 14O 1 G 300.00 4000.00 1000.00 1
.215498620E+02 .270477890E-01-.794877720E-05 .114579960E-08-.659841990E-13 2
-.486288910E+05-.832675700E+02 .811415610E+00 .696693440E-01-.335770780E-04 3
.354337360E-08 .127138890E-11-.415253200E+05 .290476130E+02 4
RHEX1OHA C 6H 13O 1 G 300.00 4000.00 1000.00 1
.224822920E+02 .220633650E-01-.560837910E-05 .726127710E-09-.387814070E-13 2
-.271730000E+05-.857930980E+02 .712225620E+00 .741183910E-01-.546395530E-04 3
.255721450E-07-.612147960E-11-.200816860E+05 .302884250E+02 4
RHEX1OHB C 6H 13O 1 G 300.00 4000.00 1000.00 1
.226977810E+02 .216816440E-01-.545814460E-05 .701621370E-09-.372876710E-13 2
-.252458440E+05-.868857500E+02-.372279850E+00 .818340110E-01-.718173030E-04 3
.412142000E-07-.112622190E-10-.180154040E+05 .348058320E+02 4
RESAN1OHC C 6H 13O 1 G 300.00 4000.00 1000.00 1
.226977810E+02 .216816440E-01-.545814460E-05 .701621370E-09-.372876710E-13 2
-.252458440E+05-.868857500E+02-.372279850E+00 .818340110E-01-.718173030E-04 3
.412142000E-07-.112622190E-10-.180154040E+05 .348058320E+02 4
RESAN1OHD C 6H 13O 1 G 300.00 4000.00 1000.00 1
.226977810E+02 .216816440E-01-.545814460E-05 .701621370E-09-.372876710E-13 2
-.252458440E+05-.868857500E+02-.372279850E+00 .818340110E-01-.718173030E-04 3
.412142000E-07-.112622190E-10-.180154040E+05 .348058320E+02 4
RESAN1OHE C 6H 13O 1 G 300.00 4000.00 1000.00 1
.224920710E+02 .220734010E-01-.562121570E-05 .729891430E-09-.391193430E-13 2
-.252098520E+05-.858406450E+02 .712452890E+00 .741594210E-01-.545500620E-04 3
.253264660E-07-.599609950E-11-.181213770E+05 .302764260E+02 4
RESAN1OHF C 6H 13O 1 G 300.00 4000.00 1000.00 1
.230495220E+02 .216574500E-01-.550175860E-05 .714146520E-09-.383251170E-13 2
-.243130620E+05-.891266780E+02-.208731200E+00 .797328870E-01-.641229850E-04 3
.327538710E-07-.826671460E-11-.169163750E+05 .341480100E+02 4
RESAN1O C 6H 13O 1 G 300.00 4000.00 1000.00 1
.223293590E+02 .231753250E-01-.612610670E-05 .818680350E-09-.448138400E-13 2
-.230509100E+05-.883801270E+02-.599555790E+00 .741732340E-01-.454306210E-04 3
.140138330E-07-.200701590E-11-.154257910E+05 .347537120E+02 4
!
QC6OHOOX C 6H 13O 3 G 300.00 4000.00 1000.00 1
.410726584E+02 .325163393E-02-.312770829E-06 .282397537E-10-.137453673E-14 2
-.449667530E+05-.183380687E+03 .255294420E+01 .839412693E-01-.653740910E-04 3
.319006074E-07-.896548855E-11-.312800193E+05 .261620056E+02 4
RC6OHOOX C 6H 13O 3 G 300.00 4000.00 1000.00 1
.411965608E+02 .371937787E-02-.401906883E-06 .401609731E-10-.217032561E-14 2
-.505341163E+05-.188000505E+03 .203813494E+01 .784218645E-01-.441306601E-04 3
.956957259E-08-.134730026E-11-.362640104E+05 .268180208E+02 4
ZC6OHOOX C 6H 13O 5 G 300.00 4000.00 1000.00 1
.164918847E+02 .468250506E-01-.164871837E-04 .270739186E-08-.170379572E-12 2
-.513214862E+05-.386393956E+02 .131429341E+01 .103179790E+00-.802039006E-04 3
.264187232E-07-.137184908E-11-.487698967E+05 .341039048E+02 4
ETALD6 C 6H 12O 2 G 300.00 4000.00 1393.00 1
.134576640E+02 .361254510E-01-.126982530E-04 .207621190E-08-.130253340E-12 2
-.276938870E+05-.443481370E+02-.480166100E+01 .824119080E-01-.502893530E-04 3
.107391800E-07 .748536430E-12-.223889220E+05 .511845550E+02 4
KEHYC6OH C 6H 12O 4 G 300.00 4000.00 1000.00 1
.603831357E+00 .666768020E-01-.271765190E-04 .493142950E-08-.332781746E-12 2
-.637785333E+05 .469431419E+02 .227567354E+01 .864199139E-01-.619813992E-04 3
.165976198E-07 .130342673E-11-.669640942E+05 .287560117E+02 4
!
NC4-OQOOH C 4H 8O 3 G 300.00 4000.00 1388.00 1
.195955254E+02 .180568312E-01-.629994700E-05 .991157547E-09-.580382406E-13 2
-.461054913E+05-.709333761E+02 .243440296E+01 .605409309E-01-.481250984E-04 3
.203656751E-07-.357059537E-11-.402872220E+05 .205488821E+02 4
IC4-OQOOH C 4H 8O 3 G 300.00 4000.00 1390.00 1
.195047991E+02 .181701803E-01-.634838146E-05 .999797067E-09-.585883751E-13 2
-.450007951E+05-.705122130E+02 .549934041E+00 .642751153E-01-.501779820E-04 3
.203546231E-07-.338767418E-11-.385647626E+05 .307013051E+02 4
KEHYBU1 C 4H 8O 4 G 300.00 4000.00 1396.00 1
.219367270E+02 .180406285E-01-.626171080E-05 .981855896E-09-.573639516E-13 2
-.664546784E+05-.813588272E+02-.445736457E+01 .947202096E-01-.937478682E-04 3
.464802131E-07-.899314409E-11-.587131282E+05 .551970961E+02 4
IC4H10 C 4H 10 G 300.00 4000.00 1000.00 1
.508434390E+01 .331851280E-01-.124047670E-04 .152753620E-08 .000000000E+00 2
-.195243797E+05-.392308050E+01-.128398800E+01 .519486400E-01-.308267920E-04 3
.755438110E-08 .000000000E+00-.179038400E+05 .285063500E+02 4
!NC4H10 C 4H 10 G 300.00 4000.00 1000.00 1
NC4H10 C 4H 10 G 300.00 4000.00 1000.00 1
.105251152E+02 .235908740E-01-.785389060E-05 .114561140E-08-.599309560E-13 2
-.204952316E+05-.321928008E+02 .157641510E+01 .345897230E-01 .697016090E-05 3
-.281636370E-07 .123751170E-10-.171470040E+05 .178727420E+02 4
N1C4H9OH C 4H 10O 1 G 300.000 5000.000 1400.000 1 !\AUTHOR: CR/KPS !\REF: GA !\COMMENT: FITTED WITH THERM ON 12_08_2016_14_12_47
+1.48022849E+01+2.15268606E-02-7.27127618E-06+1.11937370E-09-6.45600513E-14 2
-4.07592510E+04-5.13528547E+01-4.59550266E-01+5.55978022E-02-3.56641050E-05 3
+1.15878847E-08-1.49962538E-12-3.53225632E+04+3.11360441E+01+0.00000000E+00 4
N2C4H9OH C 4H 10O 1 G 300.00 4000.00 1390.00 1
.151582366E+02 .215048627E-01-.741631184E-05 .115764678E-08-.674130532E-13 2
-.429113728E+05-.549620416E+02-.304705097E+00 .567446943E-01-.387293873E-04 3
.141775813E-07-.220696859E-11-.373601662E+05 .285520284E+02 4
TC4H9OH C 4H 10O 1 G 300.00 4000.00 1395.00 1
.151183592E+02 .214941230E-01-.730928419E-05 .113021881E-08-.653833962E-13 2
-.450124898E+05-.575375902E+02-.861795957E+00 .603867730E-01-.445191256E-04 3
.177406426E-07-.295852901E-11-.395611057E+05 .278278048E+02 4
IC4H9OH C 4H 10O 1 G 300.00 4000.00 1426.00 1
.145203606E+02 .218826590E-01-.741886985E-05 .114493281E-08-.661481541E-13 2
-.415815847E+05-.516504190E+02-.808654483E+00 .568695746E-01-.379891888E-04 3
.133635469E-07-.195588405E-11-.361485459E+05 .310126347E+02 4
C4H9OOH C 4H 10O 2 G 300.00 4000.00 1389.00 1
.182257559E+02 .215996217E-01-.748424942E-05 .117205153E-08-.684096331E-13 2
-.342341151E+05-.670536388E+02 .607792497E+00 .624669916E-01-.444490375E-04 3
.167754668E-07-.265938189E-11-.280070327E+05 .278025473E+02 4
C5H3O-3 ---LITH 3O 1C 5 G 300.0 5000.0 1401.0 1
1.29591933E1 1.02293393E-2 -3.53287746E-6 5.52201896E-10-3.21926864E-14 2
3.17665892E4 -4.38962623E1 -2.04669181E0 5.20908055E-2 -4.90700703E-5 3
2.31483526E-8-4.28871558E-12 3.62791216E4 3.42501989E1 4
FURFURAL C 5H 4O 2 G 300.00 4000.00 1000.00 1
.159553578E+02 .122096134E-01-.419491662E-05 .654219009E-09-.381060338E-13 2
-.255664634E+05-.596830465E+02-.186260023E+01 .570946426E-01-.476338594E-04 3
.197949337E-07-.326585828E-11-.197873020E+05 .347179869E+02 4
CYC5H6 C 5H 6 G 300.00 4000.00 1000.00 1
.230537462E+00 .409571826E-01-.241588958E-04 .679763480E-08-.736374421E-12 2
.143779465E+05 .202551234E+02-.513691194E+01 .606953453E-01-.460552837E-04 3
.128457201E-07 .741214852E-12 .153675713E+05 .461567559E+02 4
MEFU2 C 5H 6O 1 G 300.00 4000.00 1000.00 1
.459933100E+01 .340025700E-01-.175181400E-04 .423464670E-08-.375757330E-12 2
-.129526080E+05 .466753790E+00-.284971730E+01 .552316440E-01-.365110720E-04 3
.832948240E-08 .742313490E-12-.110344430E+05 .385458850E+02 4
C5H8 C 5H 8 G 300.00 4000.00 1000.00 1
.797205310E+01 .268614160E-01-.956546320E-05 .113079120E-08 .000000000E+00 2
.510466811E+04-.185090870E+02 .176636500E+01 .432678800E-01-.237613290E-04 3
.512588110E-08 .000000000E+00 .684030700E+04 .137180600E+02 4
CYC5H8 C 5H 8 G 300.00 4000.00 1000.00 1
.772447728E+01 .283223160E-01-.115452360E-04 .215408150E-08-.150541780E-12 2
-.782614232E+03-.197696844E+02 .268981400E+01 .209545500E-02 .113036870E-03 3
-.154080700E-06 .627636580E-10 .231396630E+04 .152940560E+02 4
C5H8O C 5H 8O 1 G 300.00 4000.00 1000.00 1
.154011002E+02 .203490440E-01-.699742510E-05 .109031908E-08-.634192782E-13 2
-.910076428E+04-.580710041E+02-.514624016E+01 .722177875E-01-.580157542E-04 3
.242093068E-07-.410120178E-11-.236133441E+04 .508920452E+02 4
MCROT C 5H 8O 2 G 300.00 4000.00 1000.00 1
.110840220E+02 .266681570E-01-.910298150E-05 .145819250E-08-.902072000E-13 2
-.461868520E+05-.238654710E+02 .115411390E+01 .550597160E-01-.356332020E-04 3
.867407750E-08 .746845670E-12-.435806950E+05 .269868980E+02 4
ETMB583 C 5H 8O 3 G 300.00 4000.00 1000.00 1
.164044820E+02 .257082970E-01-.901921340E-05 .147114070E-08-.920586850E-13 2
-.622657890E+05-.550660710E+02-.249091940E+01 .790685040E-01-.564648800E-04 3
.115540360E-07 .278656790E-11-.573317190E+05 .417407460E+02 4
C5EN-OQOOH-35 C 5H 8O 3 G 300.00 4000.00 1389.00 1
.217801959E+02 .189644170E-01-.666360530E-05 .105343196E-08-.618948648E-13 2
-.372541821E+05-.828559128E+02 .975948412E+00 .693438350E-01-.543693801E-04 3
.220678107E-07-.367435527E-11-.301615960E+05 .283235620E+02 4
C5H8O4 C 5H 8O 4 G 300.00 4000.00 1000.00 1
.217298154E+02 .217807665E-01-.749545594E-05 .116860895E-08-.680038942E-13 2
-.866505360E+05-.835752527E+02-.684199090E+01 .100610553E+00-.924172541E-04 3
.429800586E-07-.789719358E-11-.779623201E+05 .655426910E+02 4
KEHYMB C 5H 8O 5 G 300.00 4000.00 1000.00 1
.130410150E+02 .302430520E-01-.103682550E-04 .166520830E-08-.103159200E-12 2
-.605793360E+05-.352927630E+02-.187604440E+01 .779613480E-01-.656695630E-04 3
.280818550E-07-.405575270E-11-.569013010E+05 .398655930E+02 4
B1M3 C 5H 10 G 300.00 4000.00 1394.00 1
.144242929E+02 .226454984E-01-.773646334E-05 .119999861E-08-.695711276E-13 2
-.114981027E+05-.530391197E+02-.964397004E+00 .568482691E-01-.366324275E-04 3
.123008921E-07-.171392531E-11-.593502026E+04 .302998433E+02 4
B2M2 C 5H 10 G 300.00 4000.00 1389.00 1
.140426423E+02 .227915348E-01-.774902598E-05 .119814522E-08-.693127003E-13 2
-.132160483E+05-.514469569E+02 .604882839E+00 .496635256E-01-.266571142E-04 3
.647312078E-08-.484017883E-12-.806312207E+04 .223818263E+02 4
B1M2 C 5H 10 G 300.00 4000.00 1392.00 1
.141931279E+02 .226551019E-01-.770008627E-05 .119031326E-08-.688489604E-13 2
-.119491010E+05-.510688681E+02-.539429136E+00 .544489715E-01-.332707895E-04 3
.103047694E-07-.128363329E-11-.653967251E+04 .290349986E+02 4
NC5H10 C 5H 10 G 300.00 4000.00 1389.00 1
.141108203E+02 .228348272E-01-.778626835E-05 .120627491E-08-.698795983E-13 2
-.114335029E+05-.501593461E+02-.541560551E+00 .539629918E-01-.323508738E-04 3
.977416037E-08-.118534668E-11-.598606169E+04 .297142748E+02 4
C4H9CHO C 5H 10O 1 G 300.00 4000.00 1507.00 1
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