!----------------------------------------------------------------------------------------------------! !THERMODYNAMIC DATA OF: ! ! ! !----------------------------------------------------------------------------------------------------! !Supplemental material SM5_Thermo to: ! !Chemical insights into the larger sooting tendency of 2-methyl-2-butene compared to n-pentane ! ! ! !Larisa León*#, Lena Ruwe*#, Kai Moshammer, Lars Seidel, Krishna Prasad Shrestha, Xiaoxiao Wang, ! !Fabian Mauss, Katharina Kohse-Höinghaus, Nils Hansen ! ! ! ! ! !#: they both contributed equally to this work ! !*Corresponding authors: ! !Larisa León, Thermodynamics and Thermal Process Engineering, Brandenburg University of Technology, ! !Siemens-Halske-Ring 8, D-03046 Cottbus, Germany, E-mail: leonvlar@b-tu.de ! !Lena Ruwe, Department of Chemistry, Bielefeld University, Universitätsstraße 25, ! !D-33615 Bielefeld, Germany, E-mail: lena.ruwe@uni-bielefeld.de ! ! ! !----------------------------------------------------------------------------------------------------! THERMO 300.0 1000.0 3000.0 C4H7-R1D1Me2 C 4H 7 0 0G 300.000 5000.000 1396.000 1 1.11158752E+01 1.55127192E-02-5.23769366E-06 8.05998394E-10-4.64703390E-14 2 2.19488297E+04-3.41440480E+01 9.12464579E-01 3.88654394E-02-2.57575714E-05 3 9.07760026E-09-1.33946902E-12 2.55635553E+04 2.08634918E+01 4 HE HE 1 0 0 0 200.000 6000.00 1000.00 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01 0.00000000E+00 4 A2CH2 T 7/98C 11.H 9. 0. 0.G 200.000 6000. 1000.0 1!A2CH2 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 A2CH3 C 11H 10O 0 0G 200.000 6000. 1000.0 1 !A2CH3 2.17939213E+01 3.60214098E-02-1.33228698E-05 2.19304403E-09-1.33071380E-13 2 3.16261439E+03-9.48675403E+01-1.03043715E+00 6.03358177E-02 5.45655719E-05 3 -1.22769251E-07 5.54507327E-11 1.13241014E+04 3.22970611E+01 1.39642625E+04 4 A2CH3-p C 11.H 9. 0. 0.G 200.000 6000. 1000.0 1 0.22540230E+02 0.31579658E-01-0.10676343E-04 0.16829024E-08-0.10140044E-12 2 0.32641865E+05-0.96745017E+02-0.61931521E+01 0.10039723E+00-0.62479580E-04 3 0.10936408E-07 0.23469764E-11 0.41431155E+05 0.55125607E+02 4 A2CHO T 7/98C 11.H 8.O 1. 0.G 200.000 6000. 1000.0 1 !A2CHO 2.42593357E+01 3.16036997E-02-1.18467358E-05 1.96728679E-09-1.20096869E-13 2 -7.83388781E+03-1.07718994E+02-3.75140208E-01 6.11007395E-02 4.92528177E-05 3 -1.17296000E-07 5.31810720E-11 8.41138142E+02 2.88322573E+01 3.67348166E+03 4 A2CO Radic T 7/98C 11.H 7.O 1. 0.G 200.000 6000. 1000.0 1 !A2CO 2.27592940E+01 2.95236092E-02-1.08144575E-05 1.76929286E-09-1.06921871E-13 2 1.06007552E+04-9.54682191E+01 2.47024671E-01 6.23078127E-02 3.25268900E-05 3 -9.98773421E-08 4.79264315E-11 1.80787951E+04 2.74600245E+01 2.10344566E+04 4 OA2CH3 C 11.H 9.O 1. 0.G 200.000 6000. 1000.0 1 0.16180071E+02 0.45070022E-01-0.16727941E-04 0.28148714E-08-0.17825451E-12 2 0.21538455E+04-0.58609435E+02-0.62466029E+01 0.11161780E+00-0.79028782E-04 3 0.18909736E-07 0.18625735E-11 0.76416934E+04 0.55036015E+02 4 OA2 Radical T 7/98C 10.H 7.O 1. 0.G 200.000 6000. 1000.0 1 !OA2 2.10591364E+01 2.82563070E-02-1.03328686E-05 1.68867034E-09-1.01974767E-13 2 4.09143507E+03-8.84963398E+01-1.15176448E+00 6.11354512E-02 3.20151083E-05 3 -9.94285290E-08 4.79990043E-11 1.14058756E+04 3.25584836E+01 1.38887800E+04 4 OA1R5 C 9.H 7.O 1 0.G 200.000 6000. 1000.0 1 0.19081032E+02 0.30337182E-01-0.11151870E-04 0.18283263E-08-0.11063582E-12 2 -0.11817793E+05-0.78904713E+02 0.50756597E+00 0.42584536E-01 0.72917970E-04 3 -0.13604696E-06 0.60020919E-10-0.49487758E+04 0.26039505E+02 4 C7H7-D1D4D6 n A09/05C 7.H 7. 0. 0.G 200.000 6000.000 1000.0 1 ! Taken from Burcat / Goos 11-2015 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 FC6H6 FulvEnE C 6 H 6 0 G 200.000 6000.000 1000.00 1 !taken from burcat 1.14345282E+01 1.99371432E-02-7.13567060E-06 1.14951842E-09-6.87263886E-14 2 2.04411455E+04-3.86799524E+01 5.09714763E-01 2.58195980E-02 5.06504954E-05 3 -9.32593825E-08 4.15963672E-11 2.44318827E+04 2.30638077E+01 2.60142888E+04 4 CH3FC6H6 C 7 H 8 0 G 200.000 6000.000 1000.00 1!taken from mit generator 1.03174852E+01 3.24847573E-02-1.35962077E-05 2.62879262E-09-1.90942335E-13 2 2.07375519E+04-3.09795616E+01 1.28071345E-01 4.22624598E-02 3.39147422E-05 3 -8.34534998E-08 3.89211496E-11 2.39034974E+04 2.47936400E+01 4 C2H3FC6H6 C 8 H 8 0 G 200.000 6000.000 1000.00 1!taken from mit generator 1.16798706E+01 3.37109960E-02-1.35770373E-05 2.58863476E-09-1.87379573E-13 2 3.30143836E+04-3.74927552E+01 1.32997820E+00 3.32507322E-02 6.29620820E-05 3 -1.09023947E-07 4.57400149E-11 3.68000080E+04 2.19158094E+01 4 A1C2H3 Styrene C 8 H 8 0 G 200.000 6000.000 1000.00 1!taken from burcat 1.55820120E+01 2.66093018E-02-9.56144870E-06 1.54378205E-09-9.24814823E-14 2 1.03197319E+04-5.98622481E+01 1.12656107E+00 3.17044880E-02 7.38511452E-05 3 -1.29131757E-07 5.65307288E-11 1.57676346E+04 2.25936971E+01 1.79366548E+04 4 A1C2H3-R C 8 H 7 0 G 200.000 6000.000 1000.00 1!taken from Burcat 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 A1C2H5 C6H5C2H5 A11/04C 8.H 10. 0. 0.G 200.000 6000.000 1000.00 1!taken from burcat 1.56901336E+01 3.23663075E-02-1.16864578E-05 1.88989562E-09-1.13201791E-13 2 -4.38669907E+03-6.04442403E+01 1.24076722E+00 3.59132829E-02 7.54222474E-05 3 -1.31904301E-07 5.74746803E-11 1.18391719E+03 2.24682133E+01 3.58290266E+03 4 A1 C 6 H 6 0 G 298.000 5000.000 1000.00 1 1.10809576E+01 2.07176746E-02-7.52145991E-06 1.22320984E-09-7.36091279E-14 2 4.30641035E+03-4.00413310E+01 5.04818632E-01 1.85020642E-02 7.38345881E-05 3 -1.18135741E-07 5.07210429E-11 8.55247913E+03 2.16412893E+01 9.96811598E+03 4 A1- C 6 H 5 0 G 298.000 5000.000 1000.00 1 1.09540673E+01 1.82072569E-02-6.63331157E-06 1.08125690E-09-6.51736617E-14 2 3.51098413E+04-3.64320659E+01 4.91024498E-01 1.72669813E-02 7.02556406E-05 3 -1.13389805E-07 4.89202543E-11 3.92340510E+04 2.42505364E+01 4.05676342E+04 4 A1C2H C 8 H 6 0 G 298.000 5000.000 1000.00 1 2.40907590E+01 7.82324000E-04 1.14539640E-05-6.16205040E-09 9.33466850E-13 2 2.74294450E+04-1.04996310E+02-5.26450160E+00 8.45110420E-02-7.65978480E-05 3 3.32169780E-08-4.76730630E-12 3.55662420E+04 4.63788150E+01 4 N-A1C2H2 C 8 H 7 0 G 298.000 5000.000 1000.00 1 3.04331510E+01-1.39651820E-02 2.54169720E-05-1.13541740E-08 1.60920500E-12 2 3.57387190E+04-1.34164920E+02-4.48999310E+00 7.87507890E-02-6.23769590E-05 3 2.19521400E-08-1.69609550E-12 4.59029490E+04 4.79807590E+01 4 I-A1C2H2 C 8 H 7 0 G 298.000 5000.000 1000.00 1 2.43655240E+01 1.12621440E-03 1.29316700E-05-6.96411460E-09 1.05401450E-12 2 3.35491210E+04-1.04620670E+02-2.59715840E+00 6.34543900E-02-2.08523120E-05 3 -2.26046240E-08 1.51128690E-11 4.17073750E+04 3.78934170E+01 4 A1C2HAC C 10 H 7 0 G 298.000 5000.000 1000.00 1 1.21998720E+01 4.24216550E-02-2.18133560E-05 5.39916760E-09-5.22371160E-13 2 6.67337020E+04-3.55326290E+01-2.87461430E+00 9.35986380E-02-8.71626910E-05 3 4.21237400E-08-8.01506440E-12 7.03202060E+04 3.97275660E+01 4 A1C2H-M C 8 H 5 0 G 298.000 5000.000 1000.00 1 1.23595010E+01 2.54533570E-02-1.06065540E-05 1.89146030E-09-1.06306220E-13 2 6.09304610E+04-4.09002080E+01-4.44958590E+00 7.69950670E-02-6.66170380E-05 3 2.50386820E-08-1.97566010E-12 6.52259260E+04 4.44279480E+01 4 A1C2H-O C 8 H 5 0 G 298.000 5000.000 1000.00 1 2.86861570E+01-1.38698630E-02 2.27211860E-05-9.98822710E-09 1.40858510E-12 2 5.60473090E+04-1.27503340E+02-2.93242170E+00 6.60436750E-02-3.95004750E-05 3 -3.18303810E-09 8.53003870E-12 6.53240430E+04 3.80586850E+01 4 A1CH2 C 7 H 7 0 G 298.000 5000.000 1000.00 1 0.14723052E+02 0.23034244E-01-0.84847359E-05 0.13916962E-08-0.84247967E-13 2 0.17990189E+05-0.55950989E+02-0.12303836E+01 0.48986376E-01 0.13815518E-04 3 -0.62587233E-07 0.31595731E-10 0.23192877E+05 0.30555495E+02 4 A1CH2OH C 7 H 8 O 1 0 G 298.000 5000.000 1000.00 1 0.15281154E+02 0.27208501E-01-0.98584660E-05 0.16012183E-08-0.96278057E-13 2 -0.19700471E+05-0.59418673E+02 0.20642021E+01 0.22775140E-01 0.95972053E-04 3 -0.15085110E-06 0.64175832E-10-0.14285021E+05 0.18148312E+02 4 A1CH3 C 7 H 8 0 G 298.000 5000.000 1000.00 1!taken from burcat 0.12940034E+02 0.26691287E-01-0.96838505E-05 0.15738629E-08-0.94663601E-13 2 -0.69764908E+03-0.46728785E+02 0.16152663E+01 0.21099438E-01 0.85366018E-04 3 -0.13261066E-06 0.55956604E-10 0.40756300E+04 0.20282210E+02 4 A1CH3-M C 7 H 7 0 G 300.000 5000.000 1000.00 1! mEchanism of toluEnE 0.13686343E+02 0.22249535E-01-0.70373239E-05 0.10637213E-08-0.62992661E-13 2 0.28781602E+05-0.48606262E+02-0.35474486E+01 0.61160851E-01-0.31679134E-04 3 0.10949990E-08 0.28528477E-11 0.34182684E+05 0.43110756E+02 4 A1CHO C 7 H 6 O 1 0 G 298.000 5000.000 1000.00 1 0.13650737E+02 0.25680419E-01-0.10466729E-04 0.19413430E-08-0.13483792E-12 2 -0.11019744E+05-0.47965796E+02-0.31627334E+01 0.66369245E-01-0.34816353E-04 3 -0.62999377E-08 0.85807101E-11-0.61169349E+04 0.40231735E+02 4 A1CO C 7 H 5 O 1 0 G 298.000 5000.000 1000.00 1 0.81433082E+01 0.34110331E-01-0.17711658E-04 0.41818589E-08-0.34594436E-12 2 0.84360279E+04-0.16598921E+02-0.29176558E+01 0.70192315E-01-0.70195326E-04 3 0.45147097E-07-0.13848535E-10 0.11409764E+05 0.39687929E+02 4 A2 C 10 H 8 0 G 298.000 5000.000 1000.00 1!burcat 2.37840115E+01 2.73530459E-02-1.03680184E-05 1.73355559E-09-1.06305353E-13 2 3.30628508E+03-1.07165777E+02-5.69104980E+00 9.94857392E-02-5.72683504E-05 3 -8.03441375E-09 1.39043640E-11 1.19883022E+04 4.75115283E+01 1.41980706E+04 4 A2R5 C 12 H 8 0 G 298.000 5000.000 1000.00 1 1.16241070E+01 5.59622320E-02-2.94062870E-05 7.38432070E-09-7.21579440E-13 2 2.42476570E+04-4.09114210E+01-8.55541730E+00 1.18973580E-01-1.00444790E-04 3 4.06305920E-08-5.78493020E-12 2.93021080E+04 6.11754410E+01 4 A2R5- C 12 H 7 0 G 298.000 5000.000 1000.00 1 1.19638890E+01 5.23552400E-02-2.76726650E-05 6.97862290E-09-6.84095170E-13 2 5.57163890E+04-4.04511340E+01-7.54300090E+00 1.13547290E-01-9.76619570E-05 3 4.09841690E-08-6.40917110E-12 6.06006440E+04 5.81963650E+01 4 A2R5C2H C 14 H 8 0 G 298.000 5000.000 1000.00 1 1.58388230E+01 5.78825370E-02-3.03295900E-05 7.60020670E-09-7.41430480E-13 2 5.07097350E+04-6.07315310E+01-8.97450750E+00 1.44759500E-01-1.48216490E-04 3 8.18067270E-08-1.91513300E-11 5.65105670E+04 6.26063380E+01 4 A2R5C2H* C 14 H 7 0298.00 3000.00 1000.00 1!A2R5C2H* 1.61786050E+01 5.42755450E-02-2.85959680E-05 7.19450890E-09-7.03946210E-13 2 8.21784670E+04-6.09643920E+01-7.96209110E+00 1.39333210E-01-1.45433650E-04 3 8.21603030E-08-1.97755710E-11 8.78091030E+04 5.89341140E+01 4 A2-X C 10 H 7 0 G 298.000 5000.000 1000.00 1 9.14717570E+00 4.80582360E-02-2.53147210E-05 6.38292050E-09-6.26509890E-13 2 4.40011310E+04-2.59244170E+01-6.02056560E+00 9.04003210E-02-6.16294130E-05 3 1.13763900E-08 3.50244490E-12 4.80276680E+04 5.19691610E+01 4 A3R5 C 16 H 10 0 G 298.000 5000.000 1000.00 1 1.55539780E+01 7.34078440E-02-3.87733110E-05 9.77718460E-09-9.58539890E-13 2 2.90175880E+04-6.17922780E+01-1.04339240E+01 1.53855150E-01-1.28509620E-04 3 5.09825020E-08-6.91904230E-12 3.55847140E+04 6.99016630E+01 4 A3R5- C 16 H 9 0 G 298.000 5000.000 1000.00 1 1.58937590E+01 6.98008520E-02-3.70396900E-05 9.37148680E-09-9.21055620E-13 2 6.04853190E+04-6.20251390E+01-9.42150780E+00 1.48428860E-01-1.25726790E-04 3 5.13360780E-08-7.54328320E-12 6.68822500E+04 6.62294400E+01 4 A4 C 16 H 10 0 G 298.000 5000.000 1000.00 1 2.99100370E+01 4.26680281E-02-1.57338134E-05 2.58516829E-09-1.56679506E-13 2 1.27624176E+04-1.41870304E+02-4.04244612E+00 9.15520165E-02 5.14380972E-05 3 -1.52760613E-07 7.30856860E-11 2.40702419E+04 4.36665325E+01 2.71212615E+04 4 A4- C 16 H 9 0 G 298.000 5000.000 1000.00 1 3.00967288E+01 4.04689492E-02-1.56794422E-05 2.78941318E-09-1.87152786E-13 2 4.30760559E+04-1.40664006E+02-1.23929675E+01 1.57335952E-01-1.27644198E-04 3 4.00227668E-08 0.00000000E+00 5.51080673E+04 7.93826204E+01 5.73575593E+04 4 ANC2HAC C 16 H 9 0 G 298.000 5000.000 1000.00 1 1.89464560E+01 6.41642720E-02-3.35383250E-05 8.38773400E-09-8.16916880E-13 2 8.43251420E+04-7.16333520E+01-6.27555650E+00 1.51627170E-01-1.51260070E-04 3 8.20834280E-08-1.90607920E-11 9.02811390E+04 5.39878460E+01 4 C C 1 0 G 298.000 5000.000 1000.00 1 2.57694240E+00-1.39039440E-04 6.94818070E-08-6.74140210E-12-4.33890040E-17 2 8.54252200E+04 4.33581220E+00 2.52794760E+00-1.25194000E-04 2.25444960E-07 3 -1.84890240E-10 5.72917410E-14 8.54483740E+04 4.62747900E+00 4 C-C4H8-D2 C 4 H 8 0 G 200.000 6000.000 1000.00 1 !cis2-butEn burcat 7.37356737E+00 2.29134106E-02-8.26008983E-06 1.33374014E-09-7.96410694E-14 2 -5.01911609E+03-1.44525321E+01 5.44417817E+00-5.20451694E-03 9.62906577E-05 3 -1.20068814E-07 4.68194825E-11-2.91019842E+03 3.46050733E+00-8.82794055E+02 4 C2H-R1T1 C 2 H 1 0 G 298.000 5000.000 1000.00 1 0.45165185E+01 0.20703981E-02-0.52797084E-06 0.81878324E-10-0.60232424E-14 2 0.66368367E+05-0.17040235E+01 0.19856854E+01 0.13362670E-01-0.22374567E-04 3 0.20021588E-07-0.68605756E-11 0.66921246E+05 0.10476447E+02 4 C2H2 C 2 H 2 0 G 298.000 5000.000 1000.00 1 0.44367704E+01 0.53760391E-02-0.19128167E-05 0.32863789E-09-0.21567095E-13 2 0.25667664E+05-0.28003383E+01 0.20135622E+01 0.15190446E-01-0.16163189E-04 3 0.90789918E-08-0.19127460E-11 0.26124443E+05 0.88053780E+01 4 C2H3-R1D1 C 2 H 3 0 G 298.000 5000.000 1000.00 1 0.59334679E+01 0.40177456E-02-0.39667395E-06-0.14412666E-09 0.23786435E-13 2 0.31854346E+05-0.85303125E+01 0.24592764E+01 0.73714764E-02 0.21098729E-05 3 -0.13216421E-08-0.11847838E-11 0.33352250E+05 0.11556202E+02 4 C3H4O-Al1D2 C 3 H 4 O 1 0 G 298.000 5000.000 1393.00 1 1.04184960E+01 9.48963320E-03-3.29310530E-06 5.16279200E-10-3.01587290E-14 2 -1.49630280E+04-3.07235060E+01 2.92355160E-01 3.54321420E-02-2.94936320E-05 3 1.28100120E-08-2.26144110E-12-1.16521580E+04 2.28878280E+01 4 C3H3O-R1K1D2 C 3 H 3 O 1 298.000 5000.000 1393.00 1 9.99505310E+00 7.34623220E-03-2.56370220E-06 4.03462270E-10-2.36317330E-14 2 4.00522160E+03-2.67674020E+01 1.05143590E+00 3.06932970E-02-2.65560370E-05 3 1.18183990E-08-2.11589810E-12 6.87879550E+03 2.04173490E+01 4 C4H6O-K2D3 C 4 H 6 O 1 0 G 298.000 5000.000 1386.00 1 1.25571990E+01 1.49672650E-02-5.20015350E-06 8.15864370E-10-4.76824410E-14 2 -2.14622960E+04-4.01434300E+01 2.45578500E-01 4.26432050E-02-2.91126820E-05 3 1.03478390E-08-1.53551380E-12-1.70305380E+04 2.64430800E+01 4 C2H4-D1 C 2 H 4 0 G 298.000 5000.000 1000.00 1 0.35284188E+01 0.11485185E-01-0.44183853E-05 0.78446005E-09-0.52668485E-13 2 0.44282886E+04 0.22303891E+01-0.86148799E+00 0.27961628E-01-0.33886772E-04 3 0.27851522E-07-0.97378789E-11 0.55730459E+04 0.24211487E+02 4 C5H7O-R1K3D4 C 5 H 7 O 1 0 G 298.000 5000.000 1404.00 1 1.26732840E+01 2.02366190E-02-6.61089200E-06 9.93878750E-10-5.63457730E-14 2 7.74011220E+02-3.54543590E+01 7.62539680E-01 5.35805660E-02-4.36465020E-05 3 1.99232700E-08-3.73335390E-12 4.42260800E+03 2.66604750E+01 4 C5H9O-R1K3 C 5 H 9 O 1 0 G 298.000 5000.000 1376.00 1 1.62000830E+01 2.05106650E-02-6.96977980E-06 1.07826230E-09-6.24324410E-14 2 -1.45067220E+04-5.52272610E+01 2.39449460E+00 4.98731840E-02-3.07394390E-05 3 9.95080260E-09-1.37570830E-12-9.32123950E+03 2.01162810E+01 4 C2H4O-E12 C 2 H 4 O 1 0 G 298.000 5000.000 1372.00 1 8.34795960E+00 8.15801380E-03-2.90468990E-06 4.63272390E-10-2.73881080E-14 2 -1.05634810E+04-2.38497300E+01-8.04226710E-01 2.69991220E-02-1.65492750E-05 3 4.38231850E-09-3.47708820E-13-7.15368300E+03 2.61680010E+01 4 C2H5O2-R1HP2 C 2 H 5 O 2 0 G 298.000 5000.000 1396.00 1 1.16260430E+01 1.00826350E-02-3.47934360E-06 5.43394220E-10-3.16569290E-14 2 -9.10815200E+02-3.18535710E+01 8.13237800E-01 3.90063400E-02-3.40643860E-05 3 1.55066230E-08-2.84069840E-12 2.50785790E+03 2.49684460E+01 4 C2H5-R1 C 2 H 5 0 G 298.000 5000.000 1000.00 1 0.71904802E+01 0.64840773E-02-0.64280647E-06-0.23478794E-09 0.38808773E-13 2 0.10674549E+05-0.14780892E+02 0.26907017E+01 0.87191332E-02 0.44198387E-05 3 0.93387031E-09-0.39277735E-11 0.12870404E+05 0.12138195E+02 4 C4H6O-K1D1 C 4 H 6 O 1 0 G 298.000 5000.000 1400.00 1 1.34100540E+01 1.38766680E-02-4.74130140E-06 7.35504190E-10-4.26457750E-14 2 -1.83790840E+04-4.45295350E+01 2.76600650E-01 4.82966590E-02-4.02376930E-05 3 1.76564250E-08-3.14365360E-12-1.41717350E+04 2.47118670E+01 4 C3H6O-Al1 C 3 H 6 O 1 0 G 298.000 5000.000 1378.00 1 1.02427690E+01 1.39641990E-02-4.76248000E-06 7.38105710E-10-4.27759500E-14 2 -2.74143140E+04-2.85346840E+01 2.16308440E+00 2.95501260E-02-1.52446250E-05 3 3.49503950E-09-2.38896630E-13-2.42260140E+04 1.61153350E+01 4 C3H5O-R1K1 C 3 H 5 O 1 0 G 298.000 5000.000 1373.00 1 9.87882000E+00 1.17515680E-02-4.00614920E-06 6.20850620E-10-3.59835230E-14 2 -8.47292280E+03-2.49235200E+01 2.93313950E+00 2.47427910E-02-1.21222000E-05 3 2.34701050E-09-5.26843340E-14-5.69663060E+03 1.35958350E+01 4 C5H8O-K3D1 C 5 H 8 O 1 0 G 298.000 5000.000 1387.00 1 1.55916950E+01 1.96028300E-02-6.79737280E-06 1.06496020E-09-6.21767190E-14 2 -2.55988350E+04-5.53302820E+01 4.89126430E-01 5.49951820E-02-3.96989100E-05 3 1.55700370E-08-2.60070820E-12-2.02458500E+04 2.59411140E+01 4 C2H5COC2H5 C 5 H 10 O 1 0 G 298.000 5000.000 1376.00 1 1.67131900E+01 2.24769810E-02-7.61830160E-06 1.17658490E-09-6.80456890E-14 2 -3.96020450E+04-6.15362000E+01 1.59094610E+00 5.45541560E-02-3.33407640E-05 3 1.05931390E-08-1.42002910E-12-3.39282740E+04 2.09983080E+01 4 C4H7O-R1K2 C 4 H 7 O 1 0 G 298.000 5000.000 1380.00 1 1.24694370E+01 1.71022140E-02-5.92156730E-06 9.26816810E-10-5.40730500E-14 2 -1.32581060E+04-3.69081190E+01 2.40255610E+00 3.67294270E-02-1.97316510E-05 3 5.07323220E-09-4.99655280E-13-9.27035070E+03 1.87098570E+01 4 C2H5COCH3 C 4 H 8 O 1 0 G 298.000 5000.000 1466.00 1 1.81450720E+01 1.57522700E-02-5.67272530E-06 9.11569270E-10-5.41719470E-14 2 -3.50447160E+04-5.39091520E+01 2.65229580E+00 3.66061120E-02-4.75754780E-06 3 -9.64468830E-09 3.45604900E-12-2.82667530E+04 3.45156480E+01 4 C2H5O-O1 C 2 H 5 O 1 0 G 298.000 5000.000 1000.00 1 0.60114346E+01 0.12165219E-01-0.40449604E-05 0.59076588E-09-0.30969595E-13 2 -0.49366992E+04-0.68033428E+01 0.17302504E+01 0.16908489E-01 0.39996221E-05 3 -0.13711180E-07 0.57643603E-11-0.32922483E+04 0.17322952E+02 4 C2H5O2-P1 C 2 H 5 O 2 0 G 298.000 5000.000 1388.00 1 9.51092710E+00 1.22676900E-02-4.22364450E-06 6.58474990E-10-3.83095210E-14 2 -6.76035950E+03-2.23410600E+01 1.77950510E+00 3.04938090E-02-2.16376210E-05 3 8.68906300E-09-1.51788460E-12-3.99101970E+03 1.92919500E+01 4 C2H6O2-HP1 C 2 H 6 O 2 0 G 298.000 5000.000 1387.00 1 1.19434140E+01 1.25318010E-02-4.36306680E-06 6.85475480E-10-4.01001030E-14 2 -2.60583600E+04-3.61824080E+01 9.19554240E-01 3.86243360E-02-2.86589800E-05 3 1.13083370E-08-1.86975420E-12-2.22070710E+04 2.29982350E+01 4 C2H6O-OH1 C 2 H 6 O 1 0 G 298.000 5000.000 1000.00 1 7.90872860E+00 1.22277290E-02-3.51442490E-06 4.25720350E-10-1.54681770E-14 2 -3.19438670E+04-1.64268950E+01 1.64872260E+00 2.11396440E-02 3.26720330E-06 3 -1.63753990E-08 7.35217880E-12-2.96735980E+04 1.82714230E+01 4 C2H6 C 2 H 6 0 G 298.000 5000.000 1000.00 1 0.48259382E+01 0.13840429E-01-0.45572588E-05 0.67249672E-09-0.35981614E-13 2 -0.12717793E+05-0.52395067E+01 0.14625387E+01 0.15494667E-01 0.57805073E-05 3 -0.12578319E-07 0.45862671E-11-0.11239176E+05 0.14432295E+02 4 C2O-E12T1 C 2 O 1 0 G 298.000 5000.000 1000.00 1 4.84980900E+00 2.94758500E-03-1.09072860E-06 1.79256200E-10-1.11575850E-14 2 3.28205500E+04-6.45322500E-01 3.36885000E+00 8.24180300E-03-8.76514500E-06 3 5.56926200E-09-1.54000860E-12 3.31708100E+04 6.71331400E+00 4 C3H2-2R1T2 C 3 H 2 0 G 298.000 5000.000 1000.00 1 6.53085300E+00 5.87031600E-03-1.72077600E-06 2.12749800E-10-8.29191000E-15 2 5.11521300E+04-1.12272780E+01 2.69107700E+00 1.48036640E-02-3.25055100E-06 3 -8.64436300E-09 5.28487700E-12 5.21907200E+04 8.75739100E+00 4 C3H3-R1T2 T 7/11C 3 H 3 0 G 200.000 6000.000 1000.00 1 !burcat 7.14221719E+00 7.61902211E-03-2.67460030E-06 4.24914904E-10-2.51475443E-14 2 3.95709594E+04-1.25848690E+01 1.35110873E+00 3.27411291E-02-4.73827407E-05 3 3.76310220E-08-1.18541128E-11 4.07679941E+04 1.52058598E+01 4.22762135E+04 4 C3H4-D1D2 L 8/89C 3 H 4 0 G 200.000 6000.000 1000.00 1 !burcat 0.63168722E+01 0.11133728E-01-0.39629378E-05 0.63564238E-09-0.37875540E-13 2 0.20117495E+05-0.10995766E+02 0.26130445E+01 0.12122575E-01 0.18539880E-04 3 -0.34525149E-07 0.15335079E-10 0.21541567E+05 0.10226139E+02 0.22962267E+05 4 C3H4-T1 C 3 H 4 0 G 200.000 6000.000 1000.00 1 !burcat 0.60252400E+01 0.11336542E-01-0.40223391E-05 0.64376063E-09-0.38299635E-13 2 0.19620942E+05-0.86043785E+01 0.26803869E+01 0.15799651E-01 0.25070596E-05 3 -0.13657623E-07 0.66154285E-11 0.20802374E+05 0.98769351E+01 0.22302059E+05 4 C3H4O Acrolein T11/10C 3.H 4.O 1. 0.G 200.000 6000.000 1000.0 1 !Burcat 2-propenal 8.20654919E+00 1.28492916E-02-4.64285331E-06 7.51738738E-10-4.51298116E-14 2 -1.18838341E+04-1.49881933E+01 4.69868861E+00 4.99965957E-03 4.38587397E-05 3 -6.12883900E-08 2.48508985E-11-1.00875286E+04 7.29812046E+00-8.18629119E+03 4 C3H5-R1D2 Allyl T 5/14C 3.H 5. 0. 0.G 200.000 6000.000 1000.00 1 ! Burcat 02-06-2016 ! Added by Krishna for comparison purpose 6.74633155E+00 1.31071760E-02-4.60059113E-06 7.31029510E-10-4.32759674E-14 2 1.71151431E+04-1.25248814E+01 1.65533607E+00 1.63688750E-02 2.10544223E-05 3 -4.24018394E-08 1.92638759E-11 1.89454047E+04 1.61040987E+01 2.02778035E+04 4 C3H6-D1 propylene C 3.H 6. 0. 0.G 200.000 6000.000 1000.0 1 ! Burcat 02-06-2016 ! Added by Krishna for comparison purpose 6.03870234E+00 1.62963931E-02-5.82130800E-06 9.35936829E-10-5.58603143E-14 2 ! This is the recent data availble in Burcat -7.41715057E+02-8.43825992E+00 3.83464468E+00 3.29078952E-03 5.05228001E-05 3 -6.66251176E-08 2.63707473E-11 7.88717123E+02 7.53408013E+00 2.40543339E+03 4 C3H5O-O1D2 C 3 H 5 O 1 0 G 300.000 5000.000 1380.00 1 1.02551752E+01 1.14983720E-02-3.84645659E-06 5.88910346E-10-3.38557923E-14 2 6.26560810E+03-2.77655042E+01 1.19822582E+00 3.05579837E-02-1.80630276E-05 3 4.86150033E-09-4.19854562E-13 9.58217784E+03 2.15566221E+01 4 C3H6O-OH1D2 C 3 H 6 O 1 0 G 300.000 5000.000 1000.00 1 8.72477114E+00 1.63942712E-02-5.90852993E-06 9.53262253E-10-5.70318010E-14 2 -1.90496618E+04-1.97198674E+01 3.15011905E+00 1.28538274E-02 4.28438434E-05 3 -6.67818707E-08 2.80408237E-11-1.66413668E+04 1.35066359E+01-1.48710589E+04 4 C3H5-R2D1 T 6/96C 3 H 5 0 G 200.000 6000.000 1000.00 1 !Burcat 0.61101805E+01 0.14673395E-01-0.53676822E-05 0.86904932E-09-0.51932006E-13 2 0.25532442E+05-0.83555712E+01 0.25544033E+01 0.10986798E-01 0.30174305E-04 3 -0.47253568E-07 0.19771073E-10 0.27150242E+05 0.13207592E+02 0.28582707E+05 4 C4H7O-R1Al4 C 4 H 7 O 1 0 G 298.000 5000.000 1379.00 1 1.30322950E+01 1.62418370E-02-5.54388120E-06 8.59723680E-10-4.98459730E-14 2 -6.45915970E+03-3.92399020E+01 2.67672300E+00 3.73064130E-02-2.11281400E-05 3 5.80472680E-09-6.09688240E-13-2.49714180E+03 1.75750930E+01 4 C6H11O-R1K4 C 6 H 11 O 1 0 G 298.000 5000.000 1380.00 1 1.92391150E+01 2.51659150E-02-8.57508080E-06 1.32847260E-09-7.69774810E-14 2 -1.85404890E+04-7.00617030E+01 2.08958700E+00 6.24878110E-02-3.97257080E-05 3 1.33752940E-08-1.92193790E-12-1.21992560E+04 2.32035210E+01 4 C5H9O-R1K4 C 5 H 9 O 1 0 G 298.000 5000.000 1381.00 1 1.58052950E+01 2.12787460E-02-7.31842500E-06 1.14049350E-09-6.63446380E-14 2 -1.42827590E+04-5.34016680E+01 2.00033270E+00 4.96074570E-02-2.87470600E-05 3 8.26666830E-09-9.51074210E-13-9.01010840E+03 2.22761790E+01 4 C3H8 C 3 H 8 0 G 298.000 5000.000 1000.00 1!burcat 6.66919760E+00 2.06108751E-02-7.36512349E-06 1.18434262E-09-7.06914630E-14 2 -1.62754066E+04-1.31943379E+01 4.21093013E+00 1.70886504E-03 7.06530164E-05 3 -9.20060565E-08 3.64618453E-11-1.43810883E+04 5.61004451E+00-1.25900384E+04 4 C4H-R1T1T3 T11/07 C 4 H 1 0 G 200.000 6000.000 1000.00 1!takEn from burcat 7.71800442E+00 5.12536823E-03-1.83737720E-06 2.96241205E-10-1.77194924E-14 2 9.10681562E+04-1.51617127E+01 9.38092844E-01 3.85919898E-02-6.86754710E-05 3 6.13264695E-08-2.08965640E-11 9.23123334E+04 1.65009843E+01 9.38119023E+04 4 C4H10 n-butanE C 4 H 10 0 G 200.000 6000.000 1000.00 1 !takEn from burcat 9.44547835E+00 2.57856620E-02-9.23613194E-06 1.48631762E-09-8.87891206E-14 2 -2.01383773E+04-2.63477585E+01 6.14474013E+00 1.64500242E-04 9.67848789E-05 3 -1.25486208E-07 4.97846257E-11-1.75989467E+04-1.08058878E+00-1.51289733E+04 4 C4H2-T1T3 C 4 H 2 0 G 200.000 6000.000 1000.00 1!takEn from burcat 8.68978130E+00 6.69732229E-03-2.34774865E-06 3.72759231E-10-2.20554548E-14 2 5.19942624E+04-2.20010465E+01-5.84768273E-01 5.33506727E-02-9.50805952E-05 3 8.37959674E-08-2.80912179E-11 5.36111160E+04 2.09878997E+01 5.51203407E+04 4 C4H4-D1T3 C 4 H 4 0 G 200.000 6000.000 1000.00 1 ! takEn from burcat 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 C4H6-D1D3 C 4 H 6 0 G 200.000 6000.000 1000.00 1 !1,3-BUTADIENE CH2=CH-CH=CH2 ! Burcat 02/06/2017 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 C4H6-D1D2 C 4 H 6 0 G 200.000 6000.000 1000.00 1 !1,2-ButadiEnE CH2=C=CH-CH3 8.13872997E+00 1.68655431E-02-5.97324908E-06 9.54915173E-10-5.67693708E-14 2 1.55467985E+04-1.77959041E+01 2.90828336E+00 1.79025349E-02 2.61486503E-05 3 -4.81598832E-08 2.11295844E-11 1.75928783E+04 1.23118106E+01 1.94015186E+04 4 C4H7-R1D3 C 4 H 7 0 G 200.000 6000.000 1000.00 1 !takEn from burcat CH2=CH-CH2-CH2* 8.49073768E+00 1.91056974E-02-6.74370664E-06 1.07343267E-09-6.36251837E-14 2 2.04659294E+04-1.74555814E+01 5.07355313E+00 5.27619329E-03 6.23441322E-05 3 -8.54203458E-08 3.45890031E-11 2.24615054E+04 5.60318035E+00 2.46070249E+04 4 C4H7-R3D1 C 4 H 7 0 G 200.000 6000.000 1000.00 1!takEn from burcat CH2=CHC*HCH3 trans-1-MEthylallyl RADICAL 8.08107449E+00 1.95526544E-02-6.93149115E-06 1.10889183E-09-6.59584410E-14 2 1.22822959E+04-1.67137903E+01 4.54746808E+00 4.63771460E-03 6.61340221E-05 3 -8.97456502E-08 3.61716165E-11 1.43843217E+04 7.30313471E+00 1.63702936E+04 4 C4H7-R2D2 C 4 H 7 0 G 200.000 6000.000 1000.00 1!takEn from burcat CH3-CHC*CH3 7.26612168E+00 1.99858497E-02-7.12030976E-06 1.14276142E-09-6.81206632E-14 2 2.31915554E+04-1.09941637E+01 7.61389036E+00-9.06922602E-03 8.28486476E-05 3 -9.61203624E-08 3.59333528E-11 2.44971584E+04-5.90519467E+00 2.69231159E+04 4 C4H8-D1 C 4 H 8 0 G 200.000 6000.000 1000.00 1 !1-C4H8 1-butEn T05/09C burcat 7.86795262E+00 2.24448843E-02-8.07705438E-06 1.30179988E-09-7.77958472E-14 2 -4.23853340E+03-1.65662549E+01 5.13226136E+00 5.33862838E-03 6.02928960E-05 3 -7.60364685E-08 2.87324693E-11-2.16718358E+03 3.82936810E+00-3.72842176E+00 4 T-C4H8-D2 C 4 H 8 0 G 200.000 6000.000 1000.00 1!tr2-butEnE T 5/09C burcat 7.89114667E+00 2.24970532E-02-8.12143779E-06 1.31273568E-09-7.84451632E-14 2 -5.51643171E+03-1.76436027E+01 5.57278967E+00 3.76541017E-03 6.52226708E-05 3 -8.30909522E-08 3.20311342E-11-3.60128327E+03 5.37796708E-01-1.34523863E+03 4 C4H9-R1 n-butyl T 7/04 C 4 H 9 0 G 200.000 6000.000 1000.00 1! n-butyl radical takEn from burcat 8.97401527E+00 2.39704154E-02-8.48703645E-06 1.35644127E-09-8.06234913E-14 2 5.19161526E+03-2.31075609E+01 4.73737837E+00 9.69051565E-03 6.63846383E-05 3 -9.24799302E-08 3.74006099E-11 7.57382332E+03 4.91063455E+00 9.83838903E+03 4 C4H9-R2 s-butyl T 6/04 C 4 H 9 0 G 200.000 6000.000 1000.00 1 !sEc butyl radical takEn from burcat 7.72287211E+00 2.43427284E-02-8.65476475E-06 1.38712529E-09-8.26084187E-14 2 4.15004489E+03-1.43949625E+01 5.42089393E+00-9.12146870E-04 8.84998581E-05 3 -1.12115531E-07 4.38222782E-11 6.28927311E+03 5.04210029E+00 8.44598852E+03 4 C5H2-R1R3D1-D2T4 C 5 H 2 0 G 298.000 5000.000 1000.00 1 1.13291700E+01 7.42405700E-03-2.62818900E-06 4.08254100E-10-2.30133300E-14 2 7.87870600E+04-3.61711700E+01 3.06232200E+00 2.70999800E-02-1.00917000E-05 3 -1.27274500E-08 9.16721900E-12 8.11496900E+04 7.07107800E+00 4 C5H3-R3D1-D2T4 C 5 H 3 0 G 298.000 5000.000 1000.00 1 1.07876200E+01 9.53961900E-03-3.20674500E-06 4.73332300E-10-2.51213500E-14 2 6.39290400E+04-3.00544400E+01 4.32872000E+00 2.35248000E-02-5.85672300E-06 3 -1.21544900E-08 7.72647800E-12 6.58853100E+04 4.17325900E+00 4 C5H8-D1D3 C 5 H 8 G100.000 5000.000 1000.00 1 !C5H8-D1D3 5.65227570E+00 3.33028841E-02-1.44551986E-05 2.78513724E-09-1.99278432E-13 2 5.02297547E+03-3.07235506E+00 2.58003096E+00 2.59001845E-02 2.61863685E-05 3 -4.40009193E-08 1.64201553E-11 6.62200834E+03 1.66723695E+01 4 C5H8-D1D4 C 5 H 8 G100.000 5000.000 1000.00 1 !C5H8-D1D4 6.96977262E+00 3.06730758E-02-1.28570429E-05 2.46626647E-09-1.77252156E-13 2 7.10376737E+03-1.02607053E+01 2.56508048E+00 2.27827098E-02 3.72422081E-05 3 -5.64423688E-08 2.09271903E-11 9.26016253E+03 1.73666717E+01 4 C5H9 C 5 H 9 0 G 298.000 5000.000 1383.00 1 1.40840800E+01 2.08584950E-02-7.22620460E-06 1.13154430E-09-6.60424460E-14 2 5.42195060E+03-5.15386960E+01-6.97079540E-01 5.14354770E-02-3.04500500E-05 3 8.80925850E-09-9.94458080E-13 1.10172570E+04 2.93601360E+01 4 C6H-R1T1T3T5 C 6 H 1 0 G 298.000 5000.000 1000.00 1 1.23700550E+01 5.21776990E-03-1.68850090E-06 2.58071490E-10-1.54728510E-14 2 1.21587390E+05-3.49527970E+01-2.56302990E-01 6.37938270E-02-1.14401180E-04 3 1.01367440E-07-3.43618550E-11 1.24088550E+05 2.49307500E+01 4 C6H10-D1D5 H 10C 6 G 100.000 5000.000 920.45 1!RMG generator 8.78864636E+00 3.55052305E-02-1.42903168E-05 2.47239581E-09-1.62559418E-13 2 5.38056850E+03-1.67570341E+01 1.71222145E+00 4.08832150E-02 1.82959817E-05 3 -5.10787572E-08 2.25167205E-11 7.75814826E+03 2.26349274E+01 4 C6H2-T1T3T5 C 6 H 2 0 G 298.000 5000.000 1000.00 1 1.32262810E+01 7.39043020E-03-2.27153810E-06 2.58752170E-10-5.53567410E-15 2 8.05652580E+04-4.12011760E+01-1.59326240E+00 8.05301450E-02-1.48006490E-04 3 1.33000310E-07-4.53323130E-11 8.32732270E+04 2.79808730E+01 4 C6H3-R1T1D3-D5 C 6 H 3 0 G 298.000 5000.000 1000.00 1 5.81883430E+00 2.79334080E-02-1.78254270E-05 5.37025360E-09-6.17076270E-13 2 8.51882500E+04-9.21478270E-01 1.17906190E+00 5.55473600E-02-7.30761680E-05 3 5.20767360E-08-1.50469640E-11 8.56473120E+04 1.91791990E+01 4 C6H4-D3T1T5 C 6 H 4 0 G 298.000 5000.000 1000.00 1 1.27151820E+01 1.38396620E-02-4.37654400E-06 3.15416360E-10 4.66190260E-14 2 5.70311480E+04-3.94646000E+01 2.95902250E-01 5.80533180E-02-6.77667560E-05 3 4.33767620E-08-1.14188640E-11 6.00013710E+04 2.23189700E+01 4 C6H6-D1D3T5 C 6 H 6 0 G 298.000 5000.000 1000.00 1 1.08749180E+01 2.32933240E-02-9.44955350E-06 1.62553290E-09-8.47712000E-14 2 3.62240550E+04-3.03267560E+01 5.91144410E-02 5.57233390E-02-4.34852740E-05 3 1.44873910E-08-5.25125410E-13 3.90426880E+04 2.47967950E+01 4 C6H8-D1T5 C 6 H 8 0 G 298.000 5000.000 1000.00 1 0.28481979E+02-0.15702948E-01 0.26771697E-04-0.11780109E-07 0.16573427E-11 2 0.93346445E+04-0.12500226E+03 0.15850439E+01 0.40215142E-01 0.78439543E-05 3 -0.38761325E-07 0.18545207E-10 0.17949613E+05 0.19112625E+02 4 C6H9-R1D1D5 H 9C 6 G 100.000 5000.000 963.84 1 !RMG [CH]=CCCC=C 9.78156328E+00 3.15518675E-02-1.29515591E-05 2.36112873E-09-1.62023508E-13 2 3.49675145E+04-1.99323988E+01 1.49637048E+00 4.61284845E-02-4.81113681E-06 3 -2.45906640E-08 1.23589520E-11 3.74846871E+04 2.45065539E+01 4 C6H9-R2D1D5 H 9C 6 G 100.000 5000.000 1166.51 1 !RMG C=[C]CCC=C 1.18294601E+01 2.76784208E-02-1.08198167E-05 1.96852881E-09-1.35827450E-13 2 3.29531524E+04-3.12336868E+01 1.71627813E+00 4.74266418E-02-1.70153782E-05 3 -5.46259641E-09 3.80819576E-12 3.63283954E+04 2.34682389E+01 4 C4H8O-E13 C 4 H 8 O 1 0 G 300.000 5000.000 1401.00 1 1.35131704E+01 1.91666441E-02-6.53902359E-06 1.01366570E-09-5.87546671E-14 2 -2.00311488E+04-5.22146967E+01-5.27768230E+00 6.52482242E-02-5.00209030E-05 3 1.97452179E-08-3.15605813E-12-1.37706522E+04 4.78500688E+01 4 C-C6H7-R1D1D3D5 C 6 H 7 0 G 298.000 5000.000 1000.00 1 1.99968410E+01 1.11895430E-03 1.16497560E-05-6.27794710E-09 9.49395080E-13 2 1.67300590E+04-8.37469330E+01-3.03284930E+00 5.08045180E-02-6.91502920E-06 3 -2.97159740E-08 1.62963530E-11 2.38953830E+04 3.89091800E+01 4 CH C 1 H 1 0 G 298.000 5000.000 1000.00 1 0.21962233E+01 0.23403810E-02-0.70582013E-06 0.90075822E-10-0.38550401E-14 2 0.70867234E+05 0.91783733E+01 0.32002025E+01 0.20728756E-02-0.51344314E-05 3 0.57338903E-08-0.19555332E-11 0.70452594E+05 0.33315878E+01 4 CH2-1 C 1 H 2 0 G 298.000 5000.000 1000.00 1 0.35528886E+01 0.20667883E-02-0.19141160E-06-0.11046734E-09 0.20213496E-13 2 0.49849754E+05 0.16865701E+01 0.39712651E+01-0.16990888E-03 0.10253689E-05 3 0.24925508E-08-0.19812663E-11 0.49893676E+05 0.57532072E-01 4 CH2-3 C 1 H 2 0 G 298.000 5000.000 1000.00 1 0.36364078E+01 0.19330566E-02-0.16870163E-06-0.10098994E-09 0.18082558E-13 2 0.45341340E+05 0.21565607E+01 0.37622371E+01 0.11598191E-02 0.24895854E-06 3 0.88008356E-09-0.73324354E-12 0.45367906E+05 0.17125776E+01 4 C2H3O-R1OH2D1 C 2 H 3 O 1 0 G 300.00 5000.000 1401.000 1 8.20268447E+00 5.92989165E-03-1.99194448E-06 3.05794341E-10-1.76114732E-14 2 1.24881328E+04-1.89670436E+01 6.41642616E-01 2.61903633E-02-2.30385370E-05 3 1.02804704E-08-1.81971416E-12 1.48276951E+04 2.06750999E+01 4 C2H4O-OH1D1 C 2 H 4 O 1 298.00 3000.00 1000.00 1 7.49818166E+00 1.03957000E-02-3.66891058E-06 5.85205827E-10-3.47373827E-14 2 -1.81643092E+04-1.38388104E+01 2.28758479E+00 1.97013262E-02 1.96382662E-06 3 -1.94389758E-08 1.02616778E-11-1.65373421E+04 1.41333462E+01-1.49958566E+04 4 C3H5O-R1Al3 C 3 H 5 O 1 0 G 298.000 5000.000 1371.00 1 9.97669730E+00 1.15899380E-02-3.93593250E-06 6.08601510E-10-3.52246870E-14 2 -2.41115820E+03-2.36014420E+01 2.95202750E+00 2.48297050E-02-1.23487150E-05 3 2.49449870E-09-8.44820690E-14 3.85181940E+02 1.53181390E+01 4 C4H7O-R1K3 C 4 H 7 O 1 0 G 298.000 5000.000 1380.00 1 1.24694370E+01 1.71022140E-02-5.92156730E-06 9.26816810E-10-5.40730500E-14 2 -1.01378240E+04-3.62186370E+01 2.40255610E+00 3.67294270E-02-1.97316510E-05 3 5.07323220E-09-4.99655280E-13-6.15006890E+03 1.93993390E+01 4 C2H5O-R1OH2 C 2 H 5 O 1 0 G 200.000 6000.000 1000.00 1 7.01348674E+00 1.20204391E-02-4.21992012E-06 6.70675981E-10-3.97135273E-14 2 -6.16161779E+03-8.62052409E+00 4.20954137E+00 9.12964578E-03 2.47462263E-05 3 -3.92945764E-08 1.66541312E-11-4.91511371E+03 8.30445413E+00-3.10541451E+03 4 C2H3O-R1Al2 C 2 H 3 O 1 0 G 298.000 5000.000 1000.00 1 0.59756699E+01 0.81305914E-02-0.27436245E-05 0.40703041E-09-0.21760171E-13 2 0.49032178E+03-0.50452509E+01 0.34090624E+01 0.10738574E-01 0.18914925E-05 3 -0.71585831E-08 0.28673851E-11 0.15214766E+04 0.95582905E+01 4 C2H2O-K1D1 C 2 H 2 O 1 0 G 298.000 5000.000 1000.00 1 0.60388174E+01 0.58048405E-02-0.19209538E-05 0.27944846E-09-0.14588675E-13 2 -0.85834023E+04-0.76575813E+01 0.29749708E+01 0.12118712E-01-0.23450457E-05 3 -0.64666850E-08 0.39056492E-11-0.76326367E+04 0.86735525E+01 4 CH2O C 1 H 2 O 1 0 G 298.000 5000.000 1000.00 1 0.29956062E+01 0.66813212E-02-0.26289547E-05 0.47371529E-09-0.32125175E-13 2 -0.15320369E+05 0.69125724E+01 0.16527312E+01 0.12631439E-01-0.18881685E-04 3 0.20500314E-07-0.84132371E-11-0.14865404E+05 0.13784820E+02 4 CH2OH C 1 H 3 O 1 0 G 298.000 5000.000 1000.00 1 0.47235041E+01 0.61020441E-02-0.19132094E-05 0.27607427E-09-0.14548367E-13 2 -0.39329165E+04-0.85243821E-01 0.33368406E+01 0.65881237E-02 0.29979328E-05 3 -0.58719714E-08 0.21229572E-11-0.33168267E+04 0.80668154E+01 4 CH3 C 1 H 3 0 G 298.000 5000.000 1000.00 1 0.28440516E+01 0.61379741E-02-0.22303452E-05 0.37851608E-09-0.24521590E-13 2 0.16437809E+05 0.54526973E+01 0.24304428E+01 0.11124099E-01-0.16802203E-04 3 0.16218287E-07-0.58649526E-11 0.16423781E+05 0.67897940E+01 4 C3H4O-K1D1 C 3 H 4 O 1 0 G 298.000 5000.000 1400.00 1 1.00219120E+01 9.56966300E-03-3.26221640E-06 5.05231710E-10-2.92593260E-14 2 -1.42482740E+04-2.77829970E+01 1.48380120E+00 3.22203010E-02-2.70250030E-05 3 1.20499160E-08-2.18365930E-12-1.15276540E+04 1.71552070E+01 4 CH3CHCOCH3 C 4 H 7 O 1 0 G 298.000 5000.000 1685.00 1 1.07613640E+01 1.87333350E-02-6.59368440E-06 1.04870720E-09-6.20096740E-14 2 -1.51823520E+04-2.63491540E+01 2.49798070E+00 3.35071700E-02-1.38163700E-05 3 1.10802780E-09 3.83650090E-13-1.20439070E+04 1.94105900E+01 4 C2H4O-Al1 C 2 H 4 O 1 0 G 298.000 5000.000 1000.00 1 0.58686504E+01 0.10794241E-01-0.36455303E-05 0.54129123E-09-0.28968442E-13 2 -0.22645687E+05-0.60129461E+01 0.25056953E+01 0.13369907E-01 0.46719533E-05 3 -0.11281401E-07 0.42635661E-11-0.21245887E+05 0.13350887E+02 4 C2H5O-R1OH1 C 2 H 5 O 1 0 G 298.000 5000.000 1000.00 1 6.76654240E+00 1.16344360E-02-3.77906510E-06 5.38288750E-10-2.73153450E-14 2 -5.60929690E+03-9.41120720E+00 2.48133280E+00 1.67900360E-02 3.77554990E-06 3 -1.39234970E-08 6.00951930E-12-4.01200540E+03 1.45684590E+01 4 C2H3O-R1K1 C 2 H 3 O 1 0 G 298.000 5000.000 1000.00 1 0.56122789E+01 0.84498860E-02-0.28541472E-05 0.42383763E-09-0.22684037E-13 2 -0.51878633E+04-0.32749491E+01 0.31252785E+01 0.97782202E-02 0.45214483E-05 3 -0.90094616E-08 0.31937179E-11-0.41085078E+04 0.11228854E+02 4 C2H3O2-K1O1 C 2 H 3 O 2 0 G 300.000 5000.000 1395.00 1 8.54059736E+00 8.32951214E-03-2.84722010E-06 4.41927196E-10-2.56373394E-14 2 -2.97290678E+04-2.03883545E+01 1.37440768E+00 2.49115604E-02-1.74308894E-05 3 6.24799508E-09-9.09516835E-13-2.72330150E+04 1.81405454E+01 4 C2H3O3-OO1K1 C 2 H 3 O 3 0 G 300.000 5000.000 1391.00 1 1.12522498E+01 8.33652672E-03-2.89014530E-06 4.52781734E-10-2.64354456E-14 2 -2.60238584E+04-2.96370457E+01 3.60373432E+00 2.70080341E-02-2.08293438E-05 3 8.50541104E-09-1.43846110E-12-2.34205171E+04 1.12014914E+01 4 C2H4O3-K1HP1 C 2 H 4 O 3 0 G 300.000 5000.000 1391.00 1 1.25060485E+01 9.47789695E-03-3.30402246E-06 5.19630793E-10-3.04233568E-14 2 -4.59856703E+04-3.79195947E+01 2.24135876E+00 3.37963514E-02-2.53887482E-05 3 9.67583587E-09-1.49266157E-12-4.24677831E+04 1.70668133E+01 4 C3H5O-R1K2 C 3 H 5 O 1 0 G 298.000 5000.000 1391.00 1 1.02303980E+01 1.16494160E-02-4.01005540E-06 6.25205250E-10-3.63784360E-14 2 -8.44380460E+03-2.79197220E+01 1.80339190E+00 3.01407080E-02-1.93505550E-05 3 6.38199030E-09-8.66103180E-13-5.37233260E+03 1.78046410E+01 4 C3H6O-K2 C 3 H 6 O 1 0 G 298.000 5000.000 1374.00 1 9.91421980E+00 1.46030710E-02-5.06085760E-06 7.92682850E-10-4.62739640E-14 2 -3.11167420E+04-2.86113210E+01 1.30767160E+00 2.92021740E-02-1.19045620E-05 3 6.52150090E-10 4.67751200E-13-2.75328270E+04 1.96395020E+01 4 CH3O C 1 H 3 O 1 0 G 298.000 5000.000 1000.00 1 0.37707996E+01 0.78714974E-02-0.26563839E-05 0.39444314E-09-0.21126164E-13 2 0.12783252E+03 0.29295750E+01 0.21062040E+01 0.72165951E-02 0.53384720E-05 3 -0.73776363E-08 0.20756105E-11 0.97860107E+03 0.13152177E+02 4 CH3O2 C 1 H 3 O 2 0 G 298.000 5000.000 1000.00 1 0.66812963E+01 0.80057271E-02-0.27188507E-05 0.40631365E-09-0.21927725E-13 2 0.52621851E+03-0.99423847E+01 0.20986490E+01 0.15786357E-01 0.75683261E-07 3 -0.11274587E-07 0.56665133E-11 0.20695879E+04 0.15007068E+02 4 CH3O2H C 1 H 4 O 2 0 G 298.000 5000.000 1390.00 1 0.84311709E+01 0.80681791E-02-0.27709492E-05 0.43133224E-09-0.25069215E-13 2 -0.19667877E+05-0.18613792E+02 0.32344282E+01 0.19012977E-01-0.11338629E-04 3 0.34030665E-08-0.41183022E-12-0.17719793E+05 0.97595108E+01 4 CH3OH C 1 H 4 O 1 0 G 298.000 5000.000 1000.00 1 0.40290613E+01 0.93765929E-02-0.30502542E-05 0.43587933E-09-0.22247232E-13 2 -0.26157910E+05 0.23781958E+01 0.26601152E+01 0.73415078E-02 0.71700506E-05 3 -0.87931937E-08 0.23905704E-11-0.25353484E+05 0.11232631E+02 4 CH4 C 1 H 4 0 G 298.000 5000.000 1000.00 1 0.16834788E+01 0.10237236E-01-0.38751286E-05 0.67855849E-09-0.45034231E-13 2 -0.10080787E+05 0.96233950E+01 0.77874148E+00 0.17476683E-01-0.27834090E-04 3 0.30497080E-07-0.12239307E-10-0.98252285E+04 0.13722195E+02 4 CN HBH92 C 1 N 1 0 G 200.000 6000.000 1000.00 1 0.37459805E+01 0.43450775E-04 0.29705984E-06-0.68651806E-10 0.44134173E-14 2 0.51536188E+05 0.27867601E+01 0.36129351E+01-0.95551327E-03 0.21442977E-05 3 -0.31516323E-09-0.46430356E-12 0.51708340E+05 0.39804995E+01 4 CO C 1 O 1 0 G 298.000 5000.000 1000.00 1 0.30250780E+01 0.14426885E-02-0.56308270E-06 0.10185813E-09-0.69109510E-14 2 -0.14268350E+05 0.61082170E+01 0.32624510E+01 0.15119409E-02-0.38817550E-05 3 0.55819440E-08-0.24749510E-11-0.14310539E+05 0.48488970E+01 4 CO2 C 1 O 2 0 G 298.000 5000.000 1000.00 1 0.44536230E+01 0.31401680E-02-0.12784105E-05 0.23939960E-09-0.16690333E-13 2 -0.48966960E+05-0.95539590E+00 0.22757240E+01 0.99220720E-02-0.10409113E-04 3 0.68666860E-08-0.21172800E-11-0.48373140E+05 0.10188488E+02 4 CyC5H5-R1D2D4 C 5 H 5 0 G 298.000 5000.000 1000.00 1 1.02615305E+01 1.55578917E-02-5.54166182E-06 8.89865066E-10-5.30836089E-14 2 2.69644257E+04-2.92211926E+01 1.63934946E+00 1.69922044E-02 5.28961483E-05 3 -9.02286424E-08 3.98154820E-11 3.01960941E+04 2.00912008E+01 3.17479394E+04 4 CyC5H6-D1D3 C 5 H 6 0 G 298.000 5000.000 1000.00 1 9.88465785E+00 1.89943852E-02-6.87485480E-06 1.11556894E-09-6.70255571E-14 2 7.14353103E+03-3.17238367E+01 9.77484017E-01 1.39109570E-02 7.36279225E-05 3 -1.14340239E-07 4.88766069E-11 1.08333853E+04 2.08861411E+01 1.21907364E+04 4 CYC6H4-D1D3T5 C 6 H 4 0 G 298.000 5000.000 1000.00 1 1.38492090E+01 7.88079200E-03 1.82438360E-06-2.11691660E-09 3.74599770E-13 2 4.74463400E+04-5.04049530E+01-3.09912680E+00 5.40305640E-02-4.08390040E-05 3 1.07388370E-08 9.80784900E-13 5.22057110E+04 3.74152070E+01 4 H H 1 0 G 298.000 5000.000 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.25471620E+05-0.46011760E+00 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.25471620E+05-0.46011760E+00 4 H2 H 2 0 G 298.000 5000.000 1000.00 1 0.29914230E+01 0.70006440E-03-0.56338280E-07-0.92315780E-11 0.15827519E-14 2 -0.83503400E+03-0.13551101E+01 0.32981240E+01 0.82494410E-03-0.81430150E-06 3 -0.94754340E-10 0.41348720E-12-0.10125209E+04-0.32940940E+01 4 C4H2O-K1D1-D3 C 4 H 2 O 1 0 G 298.000 5000.000 1000.00 1 1.02688800E+01 4.89616400E-03-4.88508100E-07-2.70856600E-10 5.10701300E-14 2 2.34690300E+04-2.81598500E+01 4.81097100E+00 1.31399900E-02 9.86507300E-07 3 -6.12072000E-09 1.64000300E-12 2.54580300E+04 2.11342400E+00 4 H2CN 41687H 2 C 1 N 1 0 G 300.000 4000.000 1000.00 1 0.52097030E+01 0.29692911E-02-0.28555891E-06-0.16355500E-09 0.30432589E-13 2 0.27677109E+05-0.44444780E+01 0.28516610E+01 0.56952331E-02 0.10711400E-05 3 -0.16226120E-08-0.23511081E-12 0.28637820E+05 0.89927511E+01 4 H2O H 2 O 1 0 G 298.000 5000.000 1000.00 1 0.26721450E+01 0.30562930E-02-0.87302600E-06 0.12009964E-09-0.63916180E-14 2 -0.29899210E+05 0.68628170E+01 0.33868420E+01 0.34749820E-02-0.63546960E-05 3 0.69685810E-08-0.25065880E-11-0.30208110E+05 0.25902320E+01 4 H2O2 H 2 O 2 0 G 298.000 5000.000 1000.00 1 0.45731670E+01 0.43361360E-02-0.14746888E-05 0.23489030E-09-0.14316536E-13 2 -0.18006960E+05 0.50113690E+00 0.33887530E+01 0.65692260E-02-0.14850125E-06 3 -0.46258050E-08 0.24715140E-11-0.17663140E+05 0.67853630E+01 4 HCCO C 2 H 1 O 1 0 G 298.000 5000.000 1000.00 1 0.67580728E+01 0.20004003E-02-0.20276073E-06-0.10411318E-09 0.19651647E-13 2 0.19015133E+05-0.90712624E+01 0.50479651E+01 0.44534779E-02 0.22682828E-06 3 -0.14820946E-08 0.22507415E-12 0.19658918E+05 0.48184395E+00 4 HCN GRI/98H 1 C 1 N 1 0 G 200.000 6000.000 1000.00 1 0.38022392E+01 0.31464228E-02-0.10632185E-05 0.16619757E-09-0.97997570E-14 2 0.14407292E+05 0.15754601E+01 0.22589886E+01 0.10051170E-01-0.13351763E-04 3 0.10092349E-07-0.30089028E-11 0.14712633E+05 0.89164419E+01 4 HCNN SRI/94C 1 N 2 H 1 0 G 300.000 5000.000 1000.00 1 0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2 0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3 0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+02 4 HCNO BDEA94H 1 N 1 C 1O 1 G 300.000 5000.000 1382.00 1 6.59860456E+00 3.02778626E-03-1.07704346E-06 1.71666528E-10-1.01439391E-14 2 1.79661339E+04-1.03306599E+01 2.64727989E+00 1.27505342E-02-1.04794236E-05 3 4.41432836E-09-7.57521466E-13 1.92990252E+04 1.07332972E+01 4 HCO C 1 H 1 O 1 0 G 298.000 5000.000 1000.00 1 0.35572710E+01 0.33455720E-02-0.13350060E-05 0.24705720E-09-0.17138500E-13 2 0.39163240E+04 0.55522990E+01 0.28983290E+01 0.61991460E-02-0.96230840E-05 3 0.10898249E-07-0.45748850E-11 0.41599220E+04 0.89836140E+01 4 HNCO BDEA94H 1 N 1 C 1O 1 G 300.000 5000.000 1478.00 1 6.22395134E+00 3.17864004E-03-1.09378755E-06 1.70735163E-10-9.95021955E-15 2 -1.66599344E+04-8.38224741E+00 3.63096317E+00 7.30282357E-03-2.28050003E-06 3 -6.61271298E-10 3.62235752E-13-1.55873636E+04 6.19457727E+00 4 HNO And93 H 1 N 1 O 1 0 G 200.000 6000.000 1000.00 1 0.29792509E+01 0.34944059E-02-0.78549778E-06 0.57479594E-10-0.19335916E-15 2 0.11750582E+05 0.86063728E+01 0.45334916E+01-0.56696171E-02 0.18473207E-04 3 -0.17137094E-07 0.55454573E-11 0.11548297E+05 0.17498417E+01 4 HO2 H 1 O 2 0 G 298.000 5000.000 1000.00 1 0.40721910E+01 0.21312960E-02-0.53081450E-06 0.61122690E-10-0.28411640E-14 2 -0.15797270E+03 0.34760290E+01 0.29799630E+01 0.49966970E-02-0.37909970E-05 3 0.23541920E-08-0.80890240E-12 0.17622730E+03 0.92227240E+01 4 HO2CHO C 1 H 2 O 3 0 G 298.000 5000.000 1378.00 1 9.87503880E+00 4.64663710E-03-1.67230520E-06 2.68624410E-10-1.59595230E-14 2 -3.80502500E+04-2.24939150E+01 2.42464730E+00 2.19706380E-02-1.68705550E-05 3 6.25612190E-09-9.11645840E-13-3.54828010E+04 1.75027800E+01 4 C2H4O3-OO1OH2 C 2 H 5 O 3 0 G 300.000 5000.000 1395.00 1 9.22339915E 00 1.41346358E-02-4.75283025E-06 7.28795964E-10-4.18969629E-14 2 -2.35984031E 04-1.53847386E 01 3.58811609E 00 2.99414161E-02-2.35156549E-05 3 1.12635525E-08-2.28663686E-12-2.17409435E 04 1.42166729E 01 4 HOCH2O C 1 H 3 O 2 0 G 298.000 5000.000 1452.00 1 0.63952152E+01 0.74367304E-02-0.25042235E-05 0.38487971E-09-0.22177869E-13 2 -0.22555776E+05-0.66386558E+01 0.41118315E+01 0.75385070E-02 0.37733737E-05 3 -0.53874600E-08 0.14561589E-11-0.21247192E+05 0.74680725E+01 4 HOCHO C 1 H 2 O 2 0 G 298.000 5000.000 1000.00 1 0.66873301E+01 0.51428937E-02-0.18223851E-05 0.28971916E-09-0.17089220E-13 2 -0.48399540E+05-0.11310480E+02 0.14354818E+01 0.16336302E-01-0.10625742E-04 3 0.33213298E-08-0.40217610E-12-0.46461650E+05 0.17288580E+02 4 HOCN BDEA94H 1 N 1 C 1O 1G 300.000 5000.000 1368.00 1 5.89784885E+00 3.16789393E-03-1.11801064E-06 1.77243144E-10-1.04339177E-14 2 -3.70653331E+03-6.18167825E+00 3.78604952E+00 6.88667922E-03-3.21487864E-06 3 5.17195767E-10 1.19360788E-14-2.82698400E+03 5.63292162E+00 4 C5H10-D1Me2 C 5 H 10 G100.000 5000.000 1000.00 1 ! C5H10-M2D1 ! 2-Methyl-1-Butene 6.66448482E+00 3.77539201E-02-1.60770322E-05 3.08914919E-09-2.21509872E-13 2 -9.40299268E+03-8.88353478E+00 2.34733827E+00 2.76745565E-02 4.00639378E-05 3 -6.16861140E-08 2.28092934E-11-7.17216588E+03 1.87811893E+01 4 C5H8-D1D3Me2 C 5 H 8 G100.000 5000.000 1000.00 1 !C5H8-M2D1D3 !isoprene 6.95903408E+00 3.10173276E-02-1.31202543E-05 2.51214542E-09-1.79780424E-13 2 4.98784827E+03-9.89858622E+00 2.44483281E+00 2.70768018E-02 2.57865307E-05 3 -4.54230421E-08 1.73033492E-11 6.99055507E+03 1.73791582E+01 4 B13DE2M C 5H 8 0 0G 300.000 5000.000 1397.000 1 ! Cheng 2017 / Aramco 2.0 1.40757545E+01 1.82375566E-02-6.20747687E-06 9.60350919E-10-5.55741525E-14 2 2.40033881E+03-5.12988284E+01-4.72170009E-01 5.59413257E-02-4.50458826E-05 3 1.96181377E-08-3.52009647E-12 7.14960489E+03 2.56276807E+01 4 C5H8-D1-D2Me3 C 5 H 8 G100.000 5000.000 1000.00 1 !C5H8-M2D2D3 = C5H8-1 6.18087105E+00 3.27341798E-02-1.41910154E-05 2.72002307E-09-1.93628609E-13 2 6.53277600E+03-6.09778350E+00 2.37300197E+00 3.17660584E-02 1.15605634E-05 3 -3.06472939E-08 1.21981001E-11 8.10432971E+03 1.63228831E+01 4 I-A-C5H9P m2d1r4 C 5 H 9 0 G 300.000 5000.000 1391.00 1 ! calculatEd by amruta using FUN 0.14140583E+02 0.20397503E-01-0.69741116E-05 0.10823654E-08-0.62776911E-13 2 0.13266174E+05-0.47256607E+02 0.49216089E+00 0.50800993E-01-0.32968558E-04 3 0.11323044E-07-0.16409954E-11 0.18217282E+05 0.26674268E+02 4 I-A-C5H9S m2d1r3 C 5 H 9 0 G 300.000 5000.000 1391.00 1 !calculatEd by amruta using FUN 0.13983396E+02 0.20101959E-01-0.67876686E-05 0.10452645E-08-0.60317620E-13 2 0.11888194E+05-0.45982141E+02 0.95381572E+00 0.45591003E-01-0.23662646E-04 3 0.49949028E-08-0.16719387E-12 0.16907131E+05 0.25750018E+02 4 C4H6O-Al1D2Me2 C 4 H 6 O 1 0 G 298.000 5000.000 1396.00 1 1.36203960E+01 1.37917190E-02-4.73370120E-06 7.36655230E-10-4.20097970E-14 2 -2.00025270E+04-4.73184530E+01 6.27183790E-01 4.66780250E-02-3.74430630E-05 3 1.58330540E-08-2.73952160E-12-1.57203120E+04 2.16034290E+01 4 C4H5O-R1K1D2Me2 C 4 H 5 O 1 0 G 298.000 5000.000 1397.00 1 1.30667440E+01 1.16704240E-02-3.99106520E-06 6.19498150E-10-3.59348250E-14 2 -3.36519340E+03-4.35803090E+01 1.85097070E+00 4.18855850E-02-3.62553730E-05 3 1.65690660E-08-3.05850850E-12 1.70381440E+02 1.53014430E+01 4 C3H7-R2 C 3 H 7 0 G 298.000 5000.000 1000.00 1 5.30597255E+00 1.89854588E-02-6.74315384E-06 1.07993730E-09-6.42785036E-14 2 7.78748910E+03-2.23233935E+00 5.47421257E+00-8.42536682E-03 8.04607759E-05 3 -9.49287824E-08 3.59830971E-11 9.04939013E+03 3.40542323E+00 1.08473019E+04 4 C4H8O-R1K1Me2 C 4 H 8 O 1 0 G 298.000 5000.000 1391.00 1 1.37501660E+01 1.83126720E-02-6.28572630E-06 9.78250760E-10-5.68538650E-14 2 -3.26936770E+04-4.77270550E+01-2.73021380E-01 4.89696310E-02-3.12770050E-05 3 1.00052950E-08-1.27512070E-12-2.76054740E+04 2.83451140E+01 4 C3H7O-O2 C 3 H 7 O 1 0 G 298.000 5000.000 1396.00 1 1.11265530E+01 1.58407520E-02-5.42391590E-06 8.42560090E-10-4.88988740E-14 2 -1.24213330E+04-3.45968830E+01-9.69615600E-01 4.48455150E-02-3.26479820E-05 3 1.27420940E-08-2.07979340E-12-8.25420040E+03 3.01697990E+01 4 C3H7O2-OO2 C 3 H 7 O 2 0 G 298.000 5000.000 1392.00 1 1.32613160E+01 1.62501080E-02-5.58631800E-06 8.70057470E-10-5.05849470E-14 2 -1.31940580E+04-4.21041660E+01 1.03495450E+00 4.69942370E-02-3.66525520E-05 3 1.57084170E-08-2.81956120E-12-9.06344820E+03 2.29566920E+01 4 C3H8O-HP2 C 3 H 8 O 2 0 G 298.000 5000.000 1392.00 1 1.56704580E+01 1.65332160E-02-5.73195350E-06 8.97980100E-10-5.24269020E-14 2 -3.24772780E+04-5.57998960E+01 1.72544980E-01 5.52028090E-02-4.38798490E-05 3 1.84899350E-08-3.21179570E-12-2.72807180E+04 2.66615170E+01 4 C4H10-Me2 isObutanE C 4 H 10 0 G 200.000 6000.000 1000.00 1! takEn from burcat 9.76991697E+00 2.54997141E-02-9.14142587E-06 1.47328201E-09-8.80799697E-14 2 -2.14052667E+04-3.00329670E+01 4.45479140E+00 8.26058864E-03 8.29886433E-05 3 -1.14647616E-07 4.64569994E-11-1.84593929E+04 4.92740653E+00-1.62354727E+04 4 C4H3-R2D1T3 C 4 H 3 0 G 200.000 6000.000 1000.00 1 ! 02-06-2016 8.51181244E+00 9.03337808E-03-3.17602594E-06 5.05276458E-10-2.99379699E-14 2 5.71046116E+04-1.51017769E+01 3.37964170E+00 2.70498840E-02-2.90761572E-05 3 1.83027765E-08-4.81164203E-12 5.83688723E+04 1.05464883E+01 6.03558069E+04 4 C4H5-R2D1D3 C 4 H 5 0 G 200.000 6000.000 1000.00 1 !takEn from burcat 02-06-2016 8.58761100E+00 1.42683804E-02-5.04812095E-06 8.06555355E-10-4.79335634E-14 2 3.40836919E+04-1.96196761E+01 2.00881066E+00 2.50340684E-02 4.47930427E-06 3 -2.63989791E-08 1.34432880E-11 3.62069792E+04 1.59913722E+01 3.79123436E+04 4 CYC4H5 C 4 H 5 0 G 200.000 6000.000 1000.00 1!calculated by FUN 0.81463727E+01 0.20118873E-01-0.71774580E-05 0.11532457E-08-0.68808639E-13 2 -0.74306793E+04-0.23734649E+02 0.24314208E+01 0.61147730E-02 0.80658186E-04 3 -0.11451398E-06 0.47481823E-10-0.45855456E+04 0.12497202E+02 4 CYC4H6 C 4 H 6 0 G 200.000 6000.000 1000.00 1 !takEn from burcat 8.55486074E+00 1.72372200E-02-6.17736627E-06 9.95587026E-10-5.95285143E-14 2 1.99339457E+04-2.33150717E+01 1.75007180E+00 1.51267760E-02 4.91537637E-05 3 -8.00990941E-08 3.46192556E-11 2.26881601E+04 1.64974884E+01 2.41746056E+04 4 C4H5-R3T1 C 4H 5 0 0G 200.000 6000.000 1000.000 1 ! Burcat [1-Butayn-3yl] HC~C-*CH-CH3! 02-06-2016 9.21572256E+00 1.34939872E-02-4.82517726E-06 7.76676426E-10-4.64039105E-14 2 3.43129071E+04-2.25232815E+01 2.15189267E+00 3.05033422E-02-1.64053256E-05 3 -1.54978415E-11 2.38039347E-12 3.64447930E+04 1.47100046E+01 3.82983108E+04 4 C4H5-R1T3 C 4H 5 0 0G 200.000 6000.000 1000.000 1 ! Burcat [1-Butayn-4yl] HC~C-CH2CH2* 9.14742675E+00 1.31171343E-02-4.58508051E-06 7.26399139E-10-4.29081515E-14 2 4.14822768E+04-2.01678929E+01 1.19684515E+00 4.06756963E-02-4.17819232E-05 3 2.33234920E-08-5.05113871E-12 4.34048978E+04 1.95123319E+01 4.52442104E+04 4 C4H5-R1T2 C 4H 5 0 0G 200.000 6000.000 1000.000 1 ! 02-06-2016 !Burcat [2-Butayn-4-yl] CH3-C~C-CH2* 7.62618778E+00 1.47321922E-02-5.22511622E-06 8.36085367E-10-4.97358383E-14 2 3.33816425E+04-1.26664026E+01 4.41575788E+00 1.36823548E-02 1.76533170E-05 3 -3.06168262E-08 1.27850098E-11 3.47871254E+04 6.39669972E+00 3.68133184E+04 4 C4H6-T1 C 4H 6 0 0G 200.000 6000.000 1000.00 1 ! Burcat / 1-Butayne [Ethylacetylene] HCC-C2H5 7.81179394E+00 1.79733772E-02-6.61044149E-06 1.05501491E-09-6.19297169E-14 2 1.61770171E+04-1.59658015E+01 2.42819263E+00 2.49821955E-02 6.27370548E-06 3 -2.61747866E-08 1.26585079E-11 1.80248564E+04 1.36683982E+01 1.98688798E+04 4 C4H6-T2 C 4H 6 0 0G 300.000 5000.000 1000.000 1 ! Burcat / 2-BUTAYN (DIMETHYLACETYLENE) 02-06-2016 7.26055302E+00 1.80160845E-02-6.47062409E-06 1.04411453E-09-6.24741250E-14 2 1.39644246E+04-1.29484347E+01 5.39211846E+00 2.98346178E-03 5.22542032E-05 3 -6.64726627E-08 2.56305331E-11 1.55148209E+04 1.71080366E+00 1.75974868E+04 4 C4H7O-R1OH3MD2 C 4 H 7 O 1 0 G 298.000 5000.000 1390.00 1 1.40310930E+01 1.55317540E-02-5.32754960E-06 8.28785900E-10-4.81545260E-14 2 -7.69378230E+03-4.76555310E+01 8.63371230E-01 4.68711280E-02-3.43580340E-05 3 1.33031050E-08-2.13914980E-12-3.14948300E+03 2.29075520E+01 4 C4H7-R1D2Me2 C 4 H 7 0 G 200.000 6000.000 1000.00 1! 2-mEthylal T05/04 takEn from burcat 8.34970451E+00 1.92508033E-02-6.81360221E-06 1.08484853E-09-6.42422082E-14 2 1.24406647E+04-1.87060633E+01 2.38739541E+00 2.06784631E-02 2.89299685E-05 3 -5.37553477E-08 2.35670326E-11 1.47584145E+04 1.55529104E+01 1.65497991E+04 4 C5H7O-R1K1D3Me3 C 5 H 7 O 1 0 G 300.000 5000.000 1389.00 1 1.50719878E+01 1.73699154E-02-5.99945908E-06 9.37552201E-10-5.46431990E-14 2 -1.95861047E+03-4.99069151E+01 1.51384222E+00 4.77704979E-02-3.20899057E-05 3 1.12121124E-08-1.63036012E-12 2.92154531E+03 2.34347421E+01 4 C4H7O-O1D2Me2 C 4 H 7 O 1 0 G 298.000 5000.000 1386.00 1 1.33457620E+01 1.61218590E-02-5.44376400E-06 8.38199370E-10-4.83608280E-14 2 6.11443640E+02-4.36818840E+01 1.74700690E+00 4.07783440E-02-2.44750240E-05 3 7.06502960E-09-7.51570590E-13 4.86979230E+03 1.94536000E+01 4 C4H8O-OH1D2Me2 C 4 H 8 O 1 0 G 298.000 5000.000 1384.00 1 1.35043420E+01 1.78646970E-02-5.99304370E-06 9.18717640E-10-5.28435300E-14 2 -2.58255690E+04-4.44645710E+01 1.69099900E+00 4.27168890E-02-2.49281690E-05 3 7.00961520E-09-7.23262830E-13-2.14512330E+04 1.99500830E+01 4 C4H8-D1Me2 C 4 H 8 0 G 200.000 6000.000 1000.00 1 ! takEn from burcat 8.94232121E+00 2.12900129E-02-7.61851464E-06 1.22641473E-09-7.32634442E-14 2 -6.67292929E+03-2.46775148E+01 3.30612340E+00 1.33377057E-02 5.65726066E-05 3 -8.46898088E-08 3.52403438E-11-4.04128388E+03 9.92304633E+00-2.11365432E+03 4 C4H8O-E12Me2 C 4 H 8 O 1 0 G 298.000 5000.000 1399.00 1 1.44624830E+01 1.80562860E-02-6.18008790E-06 9.59941340E-10-5.57132300E-14 2 -2.30230620E+04-5.61190170E+01-2.97373740E+00 6.24618640E-02-5.04348210E-05 3 2.13345360E-08-3.67382820E-12-1.73274320E+04 3.62336360E+01 4 C4H9O2-R1HP3Me2 C 4 H 9 O 2 0 G 300.000 5000.000 1388.00 1 1.80246456E+01 1.93668264E-02-6.74676496E-06 1.06040129E-09-6.20506445E-14 2 -1.00858977E+04-6.57629693E+01 9.94784793E-01 5.89212240E-02-4.25202225E-05 3 1.61370574E-08-2.55904902E-12-4.08029057E+03 2.58950880E+01 4 C4H9O2-R2HP1Me2 C 4 H 9 O 2 0 G 300.000 5000.000 1397.00 1 1.52395012E+01 2.06496983E-02-6.94791927E-06 1.06651097E-09-6.13782754E-14 2 -1.02271199E+04-4.70908585E+01 3.77633001E+00 4.50889269E-02-2.62423875E-05 3 7.74736900E-09-9.11520393E-13-5.98295842E+03 1.53503399E+01 4 C4H9O-R2OH1Me2 C 4 H 9 O 1 0 G 300.000 5000.000 1376.00 1 1.25605997E+01 2.10637488E-02-7.15019648E-06 1.10439262E-09-6.38428695E-14 2 -1.86203249E+04-3.67889430E+01 3.29612707E+00 3.47649647E-02-1.02505618E-05 3 -2.04641931E-09 1.18879408E-12-1.45627247E+04 1.58606320E+01 4 C4H9-R1Me2 C 4 H 9 0 G 200.000 6000.000 1000.00 1!iso-BUTYL RADICAL CH3CH(CH3)CH2* 9.61250942E+00 2.28581786E-02-8.06391309E-06 1.28556553E-09-7.62730799E-14 2 4.15218608E+03-2.66485099E+01 3.34476784E+00 2.31869650E-02 3.28261040E-05 3 -5.96398514E-08 2.58980820E-11 6.66201200E+03 9.68860372E+00 8.87422590E+03 4 C4H9O-O1Me2 C 4 H 9 O 1 0 G 298.000 5000.000 1393.00 1 1.44410210E+01 2.00236380E-02-6.82123480E-06 1.05619660E-09-6.11656750E-14 2 -1.53881180E+04-5.12226530E+01-7.35144480E-01 5.47496860E-02-3.71858990E-05 3 1.31728310E-08-1.92762150E-12-1.00286210E+04 3.05677180E+01 4 C4H9O2-OO1Me2 C 4 H 9 O 2 0 G 298.000 5000.000 1393.00 1 1.59741220E+01 2.13534740E-02-7.39001100E-06 1.15624410E-09-6.74408050E-14 2 -1.72329300E+04-5.65302410E+01 1.21434290E+00 5.45388310E-02-3.67001590E-05 3 1.34131040E-08-2.11741790E-12-1.18482450E+04 2.34153050E+01 4 C4H10O2-HP1Me2 C 4 H 10 O 2 0 G 298.000 5000.000 1000.00 1 1.84308790E+01 2.15337610E-02-7.48623970E-06 1.17499240E-09-6.86890790E-14 2 -3.51483280E+04-7.08030850E+01 2.44181900E-01 6.34027840E-02-4.49162380E-05 3 1.67406880E-08-2.61216480E-12-2.86959810E+04 2.72156230E+01 4 C6H5-R3T1T5 C 6 H 5 0 G 298.000 5000.000 1000.00 1 2.25016630E+01-8.10099770E-03 1.59556950E-05-7.23103710E-09 1.03104240E-12 2 5.84734100E+04-9.12247770E+01-7.85854340E-01 6.02218250E-02-6.28902640E-05 3 3.63107300E-08-8.70002590E-12 6.49422700E+04 2.86589050E+01 4 C6H7-R3D1D3D5 C 6 H 7 0 G 298.000 5000.000 1000.00 1 2.04815060E+01 7.94396970E-04 1.14507610E-05-6.09911770E-09 9.17567240E-13 2 3.77284260E+04-8.18120730E+01-1.70990940E+00 6.24860340E-02-5.42907070E-05 3 2.69596820E-08-5.89990900E-12 4.40866210E+04 3.33447720E+01 4 C4H9O3-OO2OH1Me2 C 4 H 9 O 3 0 G 300.000 5000.000 1000.00 1 1.79798208E+01 2.13452115E-02-7.29108198E-06 1.13068846E-09-6.55402236E-14 2 -3.85769917E+04-6.23553522E+01 2.88826008E+00 5.80363124E-02-4.26690874E-05 3 1.71759332E-08-2.91842186E-12-3.33881503E+04 1.83381149E+01 4 N L 6/88N 1 0 G 200.000 6000.000 1000.00 1 0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226245E-10-0.20360982E-14 2 0.56133773E+05 0.46496096E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.56104637E+05 0.41939087E+01 4 N2 N 2 0 G 298.000 5000.000 1000.00 1 0.29266400E+01 0.14879768E-02-0.56847600E-06 0.10097038E-09-0.67533510E-14 2 -0.92279770E+03 0.59805280E+01 0.32986770E+01 0.14082404E-02-0.39632220E-05 3 0.56415150E-08-0.24448540E-11-0.10208999E+04 0.39503720E+01 4 N2O L 7/88N 2 O 1 0 G 200.000 6000.000 1000.00 1 0.48230729E+01 0.26270251E-02-0.95850874E-06 0.16000712E-09-0.97752303E-14 2 0.80734048E+04-0.22017207E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04 3 0.96819806E-08-0.29307182E-11 0.87417744E+04 0.10757992E+02 4 C3H7-R1 C 3 H 7 0 G 298.000 5000.000 1000.00 1 !burcat 6.49636579E+00 1.77337992E-02-6.24898046E-06 9.95389495E-10-5.90199770E-14 2 8.85973885E+03-8.56389710E+00 4.08211458E+00 5.23240341E-03 5.13554466E-05 3 -6.99343598E-08 2.81819493E-11 1.04074558E+04 8.39534919E+00 1.21859256E+04 4 C5H8O-K1D1 C 5 H 8 O 1 0 G 300.000 5000.000 1000.00 1 1.66895213E+01 1.71553097E-02-5.63973470E-06 8.53281780E-10-4.86482271E-14 2 -1.12942513E+04-8.51653290E+01-3.14593335E+00 6.81692275E-02-5.57166755E-05 3 2.30473767E-08-3.78069172E-12-5.01537387E+03 1.94672015E+01 4 N-C3H7COC2H3 C 6 H 10 O 1 0 G 300.000 5000.000 1000.00 1 1.87183592E+01 2.41363189E-02-8.35497476E-06 1.30748276E-09-7.62747475E-14 2 -2.96755853E+04-7.06699930E+01 3.14273123E-01 6.70372965E-02-4.78379133E-05 3 1.84750498E-08-3.03547113E-12-2.31437069E+04 2.84247632E+01 4 N-C3H7COC2H5 C 6 H 12 O 1 0 G 298.000 5000.000 1000.00 1 1.99627890E+01 2.68078450E-02-9.08527270E-06 1.40288330E-09-8.11176350E-14 2 -4.37215720E+04-7.68702770E+01 1.28300490E+00 6.70849880E-02-4.19984980E-05 3 1.36804260E-08-1.86987160E-12-3.68039430E+04 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C4H5-R1D1D3 C 4 H 5 0 G 200.000 6000.000 1000.00 1 !takEn from burcat 02-06-2016 8.11183574E+00 1.42276370E-02-5.02419535E-06 8.00816580E-10-4.75459802E-14 2 4.00134524E+04-1.52704514E+01 3.28605952E+00 1.43352325E-02 2.78456642E-05 3 -4.84612551E-08 2.10628469E-11 4.19222504E+04 1.26653969E+01 4.36993353E+04 4 N-C4H9COC2H3 C 7 H 12 O 1 0 G 300.000 5000.000 1388.00 1 2.18818919E+01 2.86391260E-02-9.90229082E-06 1.54844346E-09-9.02839943E-14 2 -3.37726101E+04-8.62339534E+01 1.26153359E-01 7.90711038E-02-5.58451599E-05 3 2.12476290E-08-3.43373278E-12-2.60381588E+04 3.09817177E+01 4 N-C4H9COC3H6 C 8 H 15 O 1 0 G 300.000 5000.000 1383.00 1 2.54583317E+01 3.43402731E-02-1.17414395E-05 1.82273018E-09-1.05752320E-13 2 -2.66900665E+04-1.00582601E+02 1.59052176E+00 8.71428219E-02-5.67022155E-05 3 1.95736520E-08-2.87151800E-12-1.79703663E+04 2.88793991E+01 4 C6H11O-R1K2 C 6 H 11 O 1 0 G 298.000 5000.000 1387.00 1 1.98575870E+01 2.52406370E-02-8.72522620E-06 1.36422050E-09-7.95374880E-14 2 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5000.000 1385.00 1 2.26023399E+01 2.96151495E-02-1.01247644E-05 1.57160977E-09-9.11755572E-14 2 -2.48746050E+04-8.75433844E+01 1.93694615E+00 7.39274486E-02-4.56214373E-05 3 1.42542568E-08-1.80627748E-12-1.72369679E+04 2.49577995E+01 4 N-C6H13COC2H4 C 9 H 17 O 1 0 G 300.000 5000.000 1384.00 1 2.86428785E+01 3.87988606E-02-1.32678075E-05 2.05983952E-09-1.19514158E-13 2 -3.07916295E+04-1.16257313E+02 1.34352750E+00 9.94279787E-02-6.50576373E-05 3 2.25354183E-08-3.30599781E-12-2.08557172E+04 3.17107321E+01 4 C6H5-R1T2T4 C 6 H 5 0 G 298.000 5000.000 1000.00 1 1.60700680E+01 8.18995390E-03 1.73251650E-06-2.06241850E-09 3.62923450E-13 2 6.46168670E+04-5.61637420E+01-6.11357690E-01 6.50826100E-02-7.82623970E-05 3 5.30308280E-08-1.49466830E-11 6.88053750E+04 2.76354680E+01 4 C6H7-R1D1D3D5 C 6 H 7 0 G 298.000 5000.000 1000.00 1 2.25774690E+01-3.07375170E-03 1.42252340E-05-6.98808480E-09 1.02328740E-12 2 4.12289800E+04-9.15686190E+01 1.32480320E-01 5.71033660E-02-4.37126440E-05 3 1.55386030E-08-1.29763560E-12 4.77305120E+04 2.53390810E+01 4 NCO EA 93 N 1 C 1 O 1 0 G 200.000 6000.000 1000.00 1 0.51521845E+01 0.23051761E-02-0.88033153E-06 0.14789098E-09-0.90977996E-14 2 0.14004123E+05-0.25442660E+01 0.28269308E+01 0.88051688E-02-0.83866134E-05 3 0.48016964E-08-0.13313595E-11 0.14682477E+05 0.95504646E+01 4 NH And94 N 1 H 1 0 G 200.000 6000.000 1000.00 1 0.27836928E+01 0.13298430E-02-0.42478047E-06 0.78348501E-10-0.55044470E-14 2 0.42120848E+05 0.57407799E+01 0.34929085E+01 0.31179198E-03-0.14890484E-05 3 0.24816442E-08-0.10356967E-11 0.41880629E+05 0.18483278E+01 4 NH2 And89 N 1 H 2 0 G 200.000 6000.000 1000.00 1 0.28347421E+01 0.32073082E-02-0.93390804E-06 0.13702953E-09-0.79206144E-14 2 0.22171957E+05 0.65204163E+01 0.42040029E+01-0.21061385E-02 0.71068348E-05 3 -0.56115197E-08 0.16440717E-11 0.21885910E+05-0.14184248E+00 4 NH3 J 6/77N 1 H 3 0 G 200.000 6000.000 1000.00 1 0.26344521E+01 0.56662560E-02-0.17278676E-05 0.23867161E-09-0.12578786E-13 2 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0.25420590E+01-0.27550610E-04-0.31028030E-08 0.45510670E-11-0.43680510E-15 2 0.29230800E+05 0.49203080E+01 0.29464280E+01-0.16381665E-02 0.24210310E-05 3 -0.16028431E-08 0.38906960E-12 0.29147640E+05 0.29639950E+01 4 O2 O 2 0 G 298.000 5000.000 1000.00 1 0.36975780E+01 0.61351970E-03-0.12588420E-06 0.17752810E-10-0.11364354E-14 2 -0.12339301E+04 0.31891650E+01 0.32129360E+01 0.11274864E-02-0.57561500E-06 3 0.13138773E-08-0.87685540E-12-0.10052490E+04 0.60347370E+01 4 O2CHO C 1 H 1 O 3 0 G 298.000 5000.000 1368.00 1 7.24075140E+00 4.63312950E-03-1.63694000E-06 2.59706690E-10-1.52964700E-14 2 -1.87027620E+04-6.49547210E+00 3.96059310E+00 1.06002280E-02-5.25713350E-06 3 1.01716730E-09-2.87487600E-14-1.73599380E+04 1.17807480E+01 4 OA1 C 6 H 5 O 1 0 G 298.000 5000.000 1000.00 1 0.13833984E+02 0.17618403E-01-0.60696257E-05 0.91988173E-09-0.50449181E-13 2 -0.69212549E+03-0.50392990E+02-0.18219433E+01 0.48122510E-01-0.46792302E-05 3 -0.34018594E-07 0.18649637E-10 0.42429180E+04 0.33526199E+02 4 OA1CH3-M C 7 H 7 O 1 0 G 298.000 5000.000 1000.00 1 0.10917032E+02 0.36539082E-01-0.18510803E-04 0.43533521E-08-0.36014575E-12 2 -0.42022636E+04-0.35912075E+02-0.11590799E+02 0.13111545E+00-0.19069955E-03 3 0.15503305E-06-0.50919638E-10 0.85560379E+03 0.73497819E+02 4 OCHO C 1 H 1 O 2 0 G 298.000 5000.000 1690.00 1 0.61262878E+01 0.37560293E-02-0.14201035E-05 0.23642920E-09-0.14416765E-13 2 -0.21769847E+05-0.80157469E+01 0.13521345E+01 0.15008200E-01-0.10989614E-04 3 0.37367984E-08-0.48101450E-12-0.20225365E+05 0.17437315E+02 4 CyC5H4O-K1D2D4 C 5 H 4 O 1 0 G 298.000 5000.000 1000.00 1 4.79272420E+00 2.92216800E-02-1.59974860E-05 4.20690490E-09-4.28151790E-13 2 2.28492860E+03-3.01318930E+00-2.39153550E+00 4.73636800E-02-3.07281710E-05 3 7.80315520E-09-2.51457290E-13 4.37401520E+03 3.45943370E+01 4 CyC5H5O-O1D1D3 C 5 H 5 O 1 0 G 298.000 5000.000 1000.00 1 1.26064220E+01 1.67472600E-02-6.10985740E-06 9.96765570E-10-6.01132010E-14 2 3.93134550E+03-4.26042770E+01 2.30428350E-01 3.23226910E-02 2.89004430E-05 3 -7.06799770E-08 3.34068910E-11 8.07530820E+03 2.53309740E+01 4 OH H 1 O 1 0 G 298.000 5000.000 1000.00 1 0.28827300E+01 0.10139743E-02-0.22768770E-06 0.21746830E-10-0.51263050E-15 2 0.38868880E+04 0.55957120E+01 0.36372660E+01 0.18509100E-03-0.16761646E-05 3 0.23872020E-08-0.84314420E-12 0.36067810E+04 0.13588605E+01 4 OHA1 C 6 H 6 O 1 0 G 298.000 5000.000 1000.00 1 0.14912073E+02 0.18378135E-01-0.61983128E-05 0.91983221E-09-0.49209565E-13 2 -0.18375199E+05-0.55924103E+02-0.16956539E+01 0.52271299E-01-0.72024050E-05 3 -0.35859603E-07 0.20449073E-10-0.13284121E+05 0.32542160E+02 4 OHA1CH3-M C 7 H 8 O 1 0 G 298.000 5000.000 1000.00 1 0.15932987E+02 0.27011160E-01-0.99448722E-05 0.16296689E-08-0.98513298E-13 2 -0.23592065E+05-0.59732841E+02 0.42258267E+00 0.45551636E-01 0.32012513E-04 3 -0.81121959E-07 0.37665658E-10-0.18202621E+05 0.26032903E+02 4 CyC5H5O-OH1D2D4 C 5 H 5 O 1 0 G 298.000 5000.000 1000.00 1 1.33679120E+01 1.52057850E-02-5.45922580E-06 8.81348660E-10-5.27744540E-14 2 3.84115060E+03-4.59208390E+01-1.28222360E+00 4.90411600E-02-1.36889970E-05 3 -2.91338580E-08 1.90069640E-11 8.00870980E+03 3.07983580E+01 4 C3H7O-R2OH2 C 3 H 7 O 1 0 G 300.000 5000.000 1389.00 1 1.01256920E+01 1.61868427E-02-5.52405957E-06 8.56051932E-10-4.95935542E-14 2 -1.70083112E+04-2.59254163E+01 2.31803956E+00 3.17304980E-02-1.69638706E-05 3 4.59998773E-09-5.18285520E-13-1.39382712E+04 1.71105868E+01 4 C4H9O2-R1HP2Me2 C 4 H 9 O 2 0 G 300.000 5000.000 1405.00 1 1.78060253E+01 1.84952716E-02-6.21268423E-06 9.52753962E-10-5.48010330E-14 2 -1.17555816E+04-6.40180236E+01 1.57469723E+00 6.04648659E-02-4.84991814E-05 3 2.05236181E-08-3.52974722E-12-6.54190901E+03 2.16852700E+01 4 C4H9-R2Me2 C 4 H 9 0 G 200.000 6000.000 1000.00 1! T-C4H9 (CH3)3C* 6.72557390E+00 2.53649194E-02-9.05306262E-06 1.45474620E-09-8.67934112E-14 2 2.57430692E+03-8.89920414E+00 6.45910754E+00-1.02015930E-02 1.06310577E-04 3 -1.25717030E-07 4.75543216E-11 4.43420391E+03 1.30648608E+00 6.61981524E+03 4 C4H9O-O2Me2 C 4 H 9 O 1 0 G 298.000 5000.000 1394.00 1 1.50398980E+01 1.96255850E-02-6.70664280E-06 1.04053820E-09-6.03398340E-14 2 -1.90243900E+04-5.66523940E+01-7.70464070E-01 5.81926660E-02-4.36197920E-05 3 1.74942220E-08-2.91836040E-12-1.36502810E+04 2.77576510E+01 4 C4H9O2-OO12Me2 C 4 H 9 O 2 0 G 298.000 5000.000 1388.00 1 1.67061560E+01 2.07327780E-02-7.17596170E-06 1.12282470E-09-6.54941390E-14 2 -2.04046920E+04-6.35558610E+01 1.08742580E+00 5.82780710E-02-4.33292700E-05 3 1.76892540E-08-3.06769610E-12-1.49456640E+04 2.01871960E+01 4 C4H10O2-HP2Me2 C 4 H 10 O 2 0 G 298.000 5000.000 1390.00 1 1.91617040E+01 2.09157250E-02-7.27346820E-06 1.14180990E-09-6.67577130E-14 2 -3.83201690E+04-7.78230870E+01 1.14505930E-01 6.71507850E-02-5.15578410E-05 3 2.10256370E-08-3.56467020E-12-3.17928730E+04 2.40011030E+01 4 TOLA2 C 14 H 14 0 G 298.000 5000.000 1000.00 1 0.72920350E+01 0.92502000E-01-0.51686410E-04 0.13627090E-07-0.13811480E-11 2 0.10316730E+05-0.11327380E+02-0.13889580E+02 0.17209840E+00-0.17006600E-03 3 0.96018880E-07-0.23732530E-10 0.15032340E+05 0.92707360E+02 4 AR AR 1 0 G 298.000 5000.000 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74537500E+03 0.43660000E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74537500E+03 0.43660000E+01 4 A1C2H- C 8 H 5 0 G 298.000 5000.000 1000.00 1 1.23595010E+01 2.54533570E-02-1.06065540E-05 1.89146030E-09-1.06306220E-13 2 6.09304610E+04-4.09002080E+01-4.44958590E+00 7.69950670E-02-6.66170380E-05 3 2.50386820E-08-1.97566010E-12 6.52259260E+04 4.44279480E+01 4 A1C2H* C 8 H 5 0 G 298.000 5000.000 1000.00 1 2.86861570E+01-1.38698630E-02 2.27211860E-05-9.98822710E-09 1.40858510E-12 2 5.60473090E+04-1.27503340E+02-2.93242170E+00 6.60436750E-02-3.95004750E-05 3 -3.18303810E-09 8.53003870E-12 6.53240430E+04 3.80586850E+01 4 A1CHCHA1 A 8/05C 14 H 12 0 G 200.000 6000.000 1 ! sourcE: from thE rEviEw papEr, by Chao 2.76375532E+01 4.24921182E-02-1.55591594E-05 2.54398669E-09-1.53646182E-13 2 1.36607137E+04-1.22903898E+02-3.74515101E-01 7.65060608E-02 6.07336685E-05 3 -1.49456020E-07 6.95516583E-11 2.32938089E+04 3.16766006E+01 2.68566638E+04 4 A1R5 INDENE T 9/96C 9 H 8 0 G 200.000 6000.000 1000 1 !IndEnE A1R5 1.73186757E+01 2.89827586E-02-1.06050551E-05 1.73345448E-09-1.04679146E-13 2 1.11514275E+04-7.15553836E+01-6.81899560E-01 4.16587045E-02 7.07413209E-05 3 -1.34308856E-07 5.99158843E-11 1.77050360E+04 2.97813474E+01 1.97411898E+04 4 A1R5- INDENYL R T 9/96C 9 H 7 0 G 200.000 6000.000 1000 1 !IndEnyl rad. A1R5- 1.85549761E+01 2.50350502E-02-9.14573755E-06 1.49348099E-09-9.01328268E-14 2 2.57211482E+04-7.63004782E+01-2.66986010E+00 6.21770959E-02 1.50674040E-05 3 -7.96461960E-08 4.09191931E-11 3.23869684E+04 3.78611069E+01 3.43495696E+04 4 A3C2H HW /94C 16 H 10 0 G 300.000 3000.000 1 ! sourcE: from thE rEviEw papEr, by Chao 0.52165146E+02-0.13197318E-01 0.34353056E-04-0.16283892E-07 0.23677362E-11 2 0.34235055E+05-0.25406651E+03-0.11602674E+02 0.16824394E+00-0.16432030E-03 3 0.86394380E-07-0.19310567E-10 0.52172836E+05 0.75515366E+02 4 A3C2H2 HW /94C 16 H 11 0 G 300.000 3000.000 1 ! sourcE: from thE rEviEw papEr, by Chao 0.47582428E+02-0.12822752E-02 0.25647692E-04-0.13378838E-07 0.20086545E-11 2 0.46191215E+05-0.22653258E+03-0.95893555E+01 0.15080631E+00-0.11617327E-03 3 0.36814228E-07-0.12802901E-11 0.62701906E+05 0.71309311E+02 4 C4H10O2-HP1 T03/09C 4 H 10 O 2 0 G 200.000 6000.000 1000.00 1 !Burcat n-C4H10O2 n-pErox 1.28219158E+01 2.86823803E-02-1.02147914E-05 1.63572769E-09-9.73133952E-14 2 -3.07798233E+04-3.94377500E+01 8.00936535E+00-2.66942443E-04 1.16727305E-04 3 -1.51711952E-07 6.00701432E-11-2.75032149E+04-4.64152531E+00-2.43672606E+04 4 C4H10O2-HP2 T02/10C 4 H 10 O 2 0 G 200.000 6000.000 1000.00 1 !Burcat C4H10O2 t-pErox 1.52702114E+01 2.56462637E-02-9.02796199E-06 1.43759278E-09-8.52381573E-14 2 -3.58539067E+04-5.44966764E+01 3.96033042E+00 4.06267078E-02 1.85652131E-05 3 -5.72128820E-08 2.73014984E-11-3.20467014E+04 7.55565609E+00-2.89963507E+04 4 C4H8O3-Al1HP2 THERMC 4 H 8 O 3 0 G 300.000 5000.000 1388.00 1 !llnl NC4KET12 7/19/ 0 2.02458485E+01 1.76440360E-02-6.19054598E-06 9.77688024E-10-5.74053258E-14 2 -4.58141511E+04-7.52145443E+01 8.05387149E-01 6.52375119E-02-5.18373651E-05 3 2.13454896E-08-3.59860255E-12-3.92395961E+04 2.84908472E+01 4 C4H8O3-Al1HP3 THERMC 4 H 8 O 3 0 G 300.000 5000.000 1386.00 1 !llnl NC4KET13 7/19/ 0 1.96430808E+01 1.80940566E-02-6.33063232E-06 9.97860399E-10-5.85076458E-14 2 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2.03085220E-08-3.35952497E-12-4.28779359E+04 3.00153676E+01 4 C4H8O3-K3HP1 THERMC 4 H 8 O 3 0 G 300.000 5000.000 1380.00 1 !llnl NC4KET24 7/19/ 0 1.87707201E+01 1.89490823E-02-6.65182145E-06 1.05080860E-09-6.17069393E-14 2 -4.72319802E+04-6.73335107E+01 2.93007283E+00 5.39296076E-02-3.66164919E-05 3 1.30880106E-08-1.99245456E-12-4.14118815E+04 1.86567511E+01 4 C4H8O-E12 THERMC 4 H 8 O 1 0 G 300.000 5000.000 1399.00 1 !llnl C4H8O1-2 4/ 3/ 0 1.39197290E+01 1.85551492E-02-6.36014179E-06 9.88844645E-10-5.74274779E-14 2 -2.09452548E+04-5.06788231E+01-2.42033073E+00 5.79308508E-02-4.30236499E-05 3 1.66679793E-08-2.64714350E-12-1.53950880E+04 3.66425242E+01 4 C4H8O-E14 THERMC 4 H 8 O 1 0 G 300.000 5000.000 1361.00 1 !llnl C4H8O1-4 1/22/95 1.42360731E+01 1.81176105E-02-6.46263809E-06 1.03194372E-09-6.10557331E-14 2 -2.99478670E+04-5.52081041E+01-3.28505561E+00 5.04800902E-02-2.51998984E-05 3 3.65743744E-09 3.94863161E-13-2.30067422E+04 4.19349253E+01 4 C4H8O-E23 THERMC 4 H 8 O 1 0 G 300.000 5000.000 1384.00 1 !llnl C4H8O2-3 1/22/95 1.58263859E+01 1.64400938E-02-5.80680311E-06 9.21146000E-10-5.42511002E-14 2 -2.35334573E+04-6.34844562E+01-2.98701197E+00 6.32678880E-02-5.20855777E-05 3 2.24064364E-08-3.95416618E-12-1.71957196E+04 3.66920390E+01 4 C4H9O-O1 THERMC 4 H 9 O 1 0 G 300.000 5000.000 1393.00 1 !llnl pC4H9O 1.49315588E+01 1.95927054E-02-6.66958265E-06 1.03222635E-09-5.97583630E-14 2 -1.46178979E+04-5.25561919E+01-4.99964924E-01 5.37157310E-02-3.44426650E-05 3 1.08145957E-08-1.29600044E-12-9.11644218E+03 3.09183423E+01 4 C4H9O-O2 THERMC 4 H 9 O 1 0 G 300.000 5000.000 1393.00 1 !llnl sC4H9O 1.43323395E+01 2.04542365E-02-7.12271896E-06 1.12545447E-09-6.62697853E-14 2 -1.60006806E+04-5.02030895E+01-4.09000900E-01 5.38573427E-02-3.39105695E-05 3 1.01023834E-08-1.11268025E-12-1.11109627E+04 2.88554742E+01 4 C4H9O2-R2HP1 THERMC 4 H 9 O 2 0 G 300.000 5000.000 1393.00 1 !llnl C4H8OOH1-2 1.58327906E+01 2.07220436E-02-7.09869028E-06 1.10302045E-09-6.40251984E-14 2 -8.53034314E+03-5.04399828E+01 1.51698234E+00 5.44584331E-02-3.84524319E-05 3 1.48145523E-08-2.42809434E-12-3.49728423E+03 2.64916926E+01 4 C4H9O2-R3HP1 THERMC 4 H 9 O 2 0 G 300.000 5000.000 1377.00 1!llnl C4H8OOH1-3 7/19/ 0 1.76442170E+01 1.91706536E-02-6.57168641E-06 1.02246571E-09-5.94304735E-14 2 -1.01859280E+04-6.17115813E+01 1.94106276E+00 5.18789351E-02-3.10411683E-05 3 8.63568881E-09-8.42841994E-13-4.34315962E+03 2.40230471E+01 4 C4H9O2-R1HP4 THERMC 4 H 9 O 2 0 G 300.000 5000.000 1386.00 1 !llnl C4H8OOH1-4 7/19/ 0 1.78623700E+01 1.95212501E-02-6.80351173E-06 1.06960529E-09-6.26000540E-14 2 -8.87923008E+03-6.34393359E+01 1.45017084E+00 5.72418991E-02-4.06431218E-05 3 1.52821793E-08-2.42123218E-12-3.02905522E+03 2.50737890E+01 4 C4H9O2-R1HP2 THERMC 4 H 9 O 2 0 G 300.000 5000.000 1390.00 1 !llnl C4H8OOH2-1 7/19/ 0 1.84555673E+01 1.89543719E-02-6.59381457E-06 1.03538370E-09-6.05467101E-14 2 -1.13637100E+04-6.69839138E+01 1.01711681E+00 6.10560866E-02-4.65789185E-05 3 1.88024138E-08-3.15265575E-12-5.37391474E+03 2.63059691E+01 4 C4H9O2-R2HP3 THERMC 4 H 9 O 2 0 G 300.000 5000.000 1387.00 1 !llnl C4H8OOH2-3 7/19/ 0 1.79338472E+01 1.92153623E-02-6.64486961E-06 1.03940007E-09-6.06239862E-14 2 -1.25767913E+04-6.36194089E+01 1.45436266E+00 5.63121286E-02-3.84161425E-05 3 1.34229297E-08-1.92382914E-12-6.68916116E+03 2.54247554E+01 4 C4H9O2-R1HP3 THERMC 4 H 9 O 2 0 G 300.000 5000.000 1390.00 1 !llnl C4H8OOH2-4 7/19/ 0 1.84555673E+01 1.89543719E-02-6.59381457E-06 1.03538370E-09-6.05467101E-14 2 -1.13637100E+04-6.69839138E+01 1.01711681E+00 6.10560866E-02-4.65789185E-05 3 1.88024138E-08-3.15265575E-12-5.37391474E+03 2.63059691E+01 4 C4H9O2-OO1 T04/09C 4 H 9 O 2 0 G 200.000 6000.000 1000.00 1 !Burcat C4H9O2 n-Butyl P 1.23429985E+01 2.62571448E-02-9.56671199E-06 1.55186643E-09-9.30636032E-14 2 -1.38631285E+04-3.51216207E+01 7.72177591E+00-5.24480169E-03 1.23509561E-04 3 -1.57237681E-07 6.17433797E-11-1.05195922E+04-7.64797505E-01-7.64084185E+03 4 C4H9O2-OO2 T04/09C 4 H 9 O 2 0 G 200.000 6000.000 1000.00 1 !Burcat C4H9O2 s-Butyl P 1.32050457E+01 2.48733258E-02-9.02931866E-06 1.46076060E-09-8.74286907E-14 2 -1.64965836E+04-3.96133038E+01 6.28258160E+00 9.26838632E-03 8.83567395E-05 3 -1.23824125E-07 5.03388028E-11-1.29976940E+04 4.27236502E+00-1.01528994E+04 4 C4H904-OO2HP1 TRMC 4 H 9 O 4 0 G 300.000 5000.000 1387.00 1 !llnl C4H8OOH1-2O2 7/19/ 0 2.23244015E+01 2.05474775E-02-7.19076348E-06 1.13361536E-09-6.64744383E-14 2 -3.05468277E+04-8.32666070E+01 2.22400728E+00 7.04994620E-02-5.66978827E-05 3 2.42627751E-08-4.29715459E-12-2.37391490E+04 2.38371533E+01 4 C4H904-OO3HP1 TRMC 4 H 9 O 4 0 G 300.000 5000.000 1387.00 1 !llnl C4H8OOH1-3O2 7/19/ 0 2.23244015E+01 2.05474775E-02-7.19076348E-06 1.13361536E-09-6.64744383E-14 2 -3.05468277E+04-8.32666070E+01 2.22400728E+00 7.04994620E-02-5.66978827E-05 3 2.42627751E-08-4.29715459E-12-2.37391490E+04 2.38371533E+01 4 C4H904-OO4HP1 TRMC 4 H 9 O 4 0 G 300.000 5000.000 1383.00 1 !llnl C4H8OOH1-4O2 7/19/ 0 2.17116470E+01 2.11216172E-02-7.40101448E-06 1.16772959E-09-6.85139846E-14 2 -2.80483124E+04-7.95885249E+01 3.12351717E+00 6.46725908E-02-4.78357914E-05 3 1.89656817E-08-3.18025828E-12-2.14664300E+04 2.04322494E+01 4 C4H9O4-OO1HP2 TRMC 4 H 9 O 4 0 G 300.000 5000.000 1387.00 1 !llnl C4H8OOH2-1O2 7/19/ 0 2.23244015E+01 2.05474775E-02-7.19076348E-06 1.13361536E-09-6.64744383E-14 2 -3.05468277E+04-8.32666070E+01 2.22400728E+00 7.04994620E-02-5.66978827E-05 3 2.42627751E-08-4.29715459E-12-2.37391490E+04 2.38371533E+01 4 C4H9O4-OO2HP3 TRMC 4 H 9 O 4 0 G 300.000 5000.000 1389.00 1 !llnl C4H8OOH2-3O2 7/19/ 0 2.29951044E+01 1.99238919E-02-6.96326765E-06 1.09677832E-09-6.42747281E-14 2 -3.30095408E+04-8.71461958E+01 2.19248006E+00 7.36763430E-02-6.24428300E-05 3 2.79371307E-08-5.10126013E-12-2.61773538E+04 2.29568752E+01 4 C4H9O4-OO1HP3 TRMC 4 H 9 O 4 0 G 300.000 5000.000 1387.00 1 !llnl C4H8OOH2-4O2 7/19/ 0 2.23244015E+01 2.05474775E-02-7.19076348E-06 1.13361536E-09-6.64744383E-14 2 -3.05468277E+04-8.32666070E+01 2.22400728E+00 7.04994620E-02-5.66978827E-05 3 2.42627751E-08-4.29715459E-12-2.37391490E+04 2.38371533E+01 4 C4H6O-E13MD2 C 4 H 6 O 1 0 G 298.000 5000.000 1388.00 1 0.13115005E+02 0.14343224E-01-0.48581903E-05 0.74933080E-09-0.43277368E-13 2 -0.75532248E+04-0.46645261E+02-0.10225291E+01 0.51048275E-01-0.42028329E-04 3 0.18052851E-07-0.31349969E-11-0.30260404E+04 0.27952248E+02 4 C4H7O2-R1HP3MD2 C 4 H 7 O 2 0 G 298.000 5000.000 1388.00 1 0.16677168E+02 0.15653764E-01-0.54248674E-05 0.84979075E-09-0.49614783E-13 2 0.53839395E+04-0.56289213E+02 0.29459931E+01 0.47507635E-01-0.34113730E-04 3 0.12855372E-07-0.20202177E-11 0.10221101E+05 0.17613700E+02 4 C4H6O3-Al1HP3MD2 C 4 H 6 O 3 0 G 298.000 5000.000 1387.00 1 0.18407038E+02 0.14633172E-01-0.50779394E-05 0.79615716E-09-0.46512453E-13 2 -0.38179233E+05-0.68753465E+02-0.83765600E-02 0.65846992E-01-0.61473255E-04 3 0.29409765E-07-0.55804611E-11-0.32532189E+05 0.27362949E+02 4 C4H7O2-OO1D2Me2 C 4 H 7 O 2 0 G 298.000 5000.000 1388.00 1 0.14626644E+02 0.17640412E-01-0.60681134E-05 0.94563356E-09-0.55004943E-13 2 -0.17630928E+04-0.47056485E+02 0.31655512E+01 0.43125242E-01-0.28293667E-04 3 0.10131419E-07-0.15785866E-11 0.24531461E+04 0.15133917E+02 4 C4H8O2-HP1D2Me2 C 4 H 8 O 2 0 G 300.000 5000.000 1392.00 1 1.69234564E+01 1.78396769E-02-6.14273279E-06 9.57895028E-10-5.57438304E-14 2 -2.00040686E+04-5.94746070E+01 2.99117402E+00 5.03349278E-02-3.56280061E-05 3 1.33952154E-08-2.11053409E-12-1.51095046E+04 1.54537413E+01 4 C4H7O4-OO1HP3MD2 C 4 H 7 O 4 0 G 298.000 5000.000 1387.00 1 0.20713227E+02 0.17442830E-01-0.60676344E-05 0.95269906E-09-0.55708153E-13 2 -0.21906056E+05-0.77941275E+02 0.11027426E+01 0.73189602E-01-0.69531758E-04 3 0.34329926E-07-0.67253680E-11-0.15915934E+05 0.24147427E+02 4 C4H8O3-Al1HP2Me2 C 4 H 8 O 3 0 G 298.000 5000.000 1387.00 1 0.19754516E+02 0.18346234E-01-0.63998370E-05 0.10067677E-08-0.58948315E-13 2 -0.53649070E+05-0.78227221E+02-0.19595849E+01 0.77260581E-01-0.69879747E-04 3 0.32691450E-07-0.61192924E-11-0.46833580E+05 0.35644337E+02 4 C4H9O4-OO2HP1Me2 C 4 H 9 O 4 0 G 298.000 5000.000 1387.00 1 0.22060705E+02 0.21155892E-01-0.73895320E-05 0.11633096E-08-0.68144015E-13 2 -0.37375893E+05-0.87415031E+02-0.84846574E+00 0.84603191E-01-0.77938250E-04 3 0.37611611E-07-0.72641993E-11-0.30217325E+05 0.32428815E+02 4 P2C2H2-U C 14 H 11 0 G 298.000 5000.000 1000.00 1 3.31857800E+01 1.60892600E-02 1.02105980E-05-7.63519250E-09 1.25097370E-12 2 4.28372000E+04-1.42959350E+02-1.10920450E+01 1.33963210E-01-9.76988020E-05 3 2.74127790E-08 5.16177100E-13 5.55327510E+04 8.74828940E+01 4 P2CH3 C 13 H 12 0 G 298.000 5000.000 1000.00 1 2.49334730E+01 3.42625560E-02-5.89439630E-06-1.50308710E-09 4.18814600E-13 2 8.37977790E+03-1.01997610E+02-5.79234840E+00 8.08902090E-02 3.97261910E-05 3 -1.17645670E-07 5.50389260E-11 1.86964900E+04 6.58701080E+01 4 P2CH3- C 13 H 11 0 G 298.000 5000.000 1000.00 1 2.44420500E+01 3.35624920E-02-5.83805800E-06-1.49385550E-09 4.17231850E-13 2 3.70557820E+04-9.84726170E+01-6.59047240E+00 8.00652650E-02 4.05404920E-05 3 -1.17550920E-07 5.46254390E-11 4.75499810E+04 7.13340840E+01 4 P2CH3C2H2U C 15 H 13 0 G 298.000 5000.000 1000.00 1 2.88788200E+01 3.89385310E-02-7.75087470E-06-1.16521760E-09 3.95664760E-13 2 3.94749460E+04-1.17742960E+02-4.57691020E+00 9.52557110E-02 2.43773030E-05 3 -1.08471930E-07 5.27126930E-11 5.04259240E+04 6.36694620E+01 4 A3CH3 C 15 H 12 0 G 298.000 5000.000 1000.00 1 2.63788200E+01 3.89385310E-02-7.75087470E-06-1.16521760E-09 3.95664760E-13 2 1.22112760E+04-1.11232840E+02-7.07691020E+00 9.52557110E-02 2.43773030E-05 3 -1.08471930E-07 5.27126930E-11 2.31622540E+04 7.01795800E+01 4 A3CH3- C 15 H 11 0 G 298.000 5000.000 1000.00 1 2.58873970E+01 3.82384670E-02-7.69453640E-06-1.15598600E-09 3.94082010E-13 2 4.08872800E+04-1.07707850E+02-7.87503420E+00 9.44307670E-02 2.51916050E-05 3 -1.08377180E-07 5.22992060E-11 5.20157450E+04 7.56435560E+01 4 P2 C 12 H 10 0 G 298.000 5000.000 1000.00 1!from blanquart_Pitsch_2009 5.73686527E+00 7.54659445E-02-4.38684869E-05 1.21616109E-08-1.30012291E-12 2 1.66022411E+04-7.75535705E+00-1.19438051E+01 1.42163159E-01-1.33497449E-04 3 6.20505718E-08-1.05766664E-11 2.01936932E+04 7.81851355E+01 4 P2- C 12 H 9 0 G 298.000 5000.000 1000.00 1!from blanquart_Pitsch_2009 3.97670430E+00 7.79432070E-02-4.74482168E-05 1.36376082E-08-1.49857832E-12 2 5.02964162E+04 3.31269296E+00-9.50091731E+00 1.25210503E-01-9.83718223E-05 3 2.75934175E-08 1.67954345E-12 5.29903482E+04 6.91608446E+01 4 A3- C14H9 C 14 H 9 0 G 300.000 3000.00 1000.00 1!from blanquart_Pitsch_2009 4.71264594E+00 8.67230002E-02-5.26011632E-05 1.50459549E-08-1.64563976E-12 2 5.37939644E+04-2.69867594E+00-1.08881743E+01 1.41187077E-01-1.13531428E-04 3 3.59175357E-08-4.50212032E-13 5.70158539E+04 7.38129777E+01 4 A3 C14H10 C 14 H 10 0 G 300.000 6000.00 1000.00 1 2.66042825E+01 3.97675990E-02-1.45710303E-05 2.38414417E-09-1.44083321E-13 2 1.15427370E+04-1.22473909E+02-3.36413181E+00 8.50677802E-02 3.75500017E-05 3 -1.26667049E-07 6.14543114E-11 2.14305029E+04 4.07973319E+01 2.43189316E+04 4 !----------------------------------------------------------------- !n-propanol path takEn from ExpErimEntaland DEtailEd kinEtic ModEling Study of thE Oxidation of 1-Propanol in a PrEssurizEd JEt-StirrEd REactor(JSR) and a Combustion Bomb-by B. GalmichE, P.Dagaut .Etc(2011) !------------------------------------------------------------------------------ N-C3H7OH C 3 H 8 O 1 0 G 300.000 5000.000 1000.00 1 0.71674681E+01 0.22466624E-01-0.76292372E-05 0.12097231E-08-0.73884075E-13 2 -0.34686773E+05-0.95393562E+01 0.12350693E+01 0.34453284E-01-0.10589133E-04 3 -0.54856804E-08 0.35146994E-11-0.32804938E+05 0.22268148E+02 4 CC3H6OH C 3 H 7 O 1 0 G 300.000 5000.000 1000.00 1 0.11129050E+02 0.13060917E-01-0.33221684E-05 0.43202319E-09-0.23235532E-13 2 -0.11337852E+05-0.29346313E+02 0.98580189E-01 0.45494240E-01-0.43997876E-04 3 0.27192735E-07-0.74989806E-11-0.81605010E+04 0.27702703E+02 4 BC3H6OH C 3 H 7 O 1 0 G 300.000 5000.000 1000.00 1 0.10579231E+02 0.13463373E-01-0.34337299E-05 0.44589790E-09-0.23875670E-13 2 -0.12237251E+05-0.26102432E+02 0.92868620E+00 0.40545311E-01-0.35908270E-04 3 0.21230528E-07-0.57421108E-11-0.93553379E+04 0.24217850E+02 4 AC3H6OH C 3 H 7 O 1 0 G 300.000 5000.000 1000.00 1 0.10517202E+02 0.13545802E-01-0.34749182E-05 0.45485615E-09-0.24579019E-13 2 -0.14079100E+05-0.25763641E+02 0.97753668E+00 0.40171083E-01-0.35214354E-04 3 0.20709663E-07-0.56010253E-11-0.11220676E+05 0.24020985E+02 4 C3H5OHZ C 3 H 6 O 1 0 G 300.000 5000.000 1000.00 1 0.66587510E+01 0.17900810E-01-0.61280152E-05 0.98370656E-09-0.60947585E-13 2 -0.18719455E+05-0.44618568E+01 0.33254557E+01 0.25153963E-01-0.16305565E-04 3 0.12160903E-07-0.50080729E-11-0.17425094E+05 0.13910403E+02 4 !------------------------------------------------------------------------------- !DME !------------------------------------------------------------------------------- C2H6O-E1 T03/10C 2 H 6 O 1 0 G 200.000 6000.000 1000.00 1 5.64844274E+00 1.63381875E-02-5.86802189E-06 9.46836384E-10-5.66504295E-14 2 -2.50864216E+04-5.96267354E+00 5.30562273E+00-2.14253958E-03 5.30873092E-05 3 -6.23146897E-08 2.30730916E-11-2.39655820E+04 7.13244569E-01-2.21221696E+04 4 C2H5O-R1E1 THERMC 2 H 5 O 1 0 G 300.000 5000.000 1376.000 1 8.17137842E+00 1.10086181E-02-3.82352277E-06 5.99637202E-10-3.50317513E-14 2 -3.41941605E+03-1.78650856E+01 2.91327415E+00 2.03364659E-02-9.59712342E-06 3 2.07478525E-09-1.71343362E-13-1.18844240E+03 1.16066817E+01 4 CH3OCH2OO 7/20/98 thErmC 2 H 5 O 3 0 G 300.000 5000.000 1389.00 1 1.24249729E+01 1.18705986E-02-4.07906532E-06 6.35310809E-10-3.69427867E-14 2 -2.29679238E+04-3.53740145E+01 2.21029612E+00 3.68877454E-02-2.82561555E-05 3 1.15730533E-08-1.97130470E-12-1.94940940E+04 1.91463601E+01 4 C2H5O3-R1E1HP2 thErmC 2 H 5 O 3 0 G 300.000 5000.000 1393.00 1 1.51191783E+01 9.23718883E-03-3.19127505E-06 4.99114678E-10-2.91162488E-14 2 -1.84114867E+04-4.85706618E+01 2.52895507E+00 4.24128290E-02-3.73406386E-05 3 1.66639333E-08-2.96443312E-12-1.44293306E+04 1.76899251E+01 4 CH3OCH2OOH 7/20/98 thErmC 2 H 6 O 3 0 G 300.000 5000.000 1392.00 1 1.49370964E+01 1.19465829E-02-4.12746359E-06 6.45422590E-10-3.76427939E-14 2 -4.11001068E+04-4.99552737E+01 1.19855761E+00 4.59060764E-02-3.66252420E-05 3 1.49318970E-08-2.46057445E-12-3.65363161E+04 2.31339904E+01 4 C2H5O3-OO1E1 C 2H 5O 3 0 300.000 5000.000 1441.000 1 1.19179361e+01 1.19412867e-02-3.93526185e-06 5.95756132e-10-3.39597705e-14 2 -2.34231833e+04-3.20096863e+01 3.39930541e+00 3.09460407e-02-1.92548181e-05 3 5.76033887e-09-6.16081571e-13-2.04433218e+04 1.39429608e+01 4 C2H4O4-Al1E1HP2 tHErmC 2 H 4 O 4 0 G 300.000 5000.000 1387.00 1 1.64584298E+01 8.52683511E-03-3.04113500E-06 4.85596908E-10-2.87316334E-14 2 -6.23959608E+04-5.38924139E+01 3.47935703E+00 4.02952392E-02-3.30109296E-05 3 1.34360117E-08-2.18601580E-12-5.80629934E+04 1.52521392E+01 4 C4H8O-Al1 C 4 H 8 O 1 298.00 5000.00 1378.00 1 1.35988070E+01 1.81652470E-02-6.17844460E-06 9.55980210E-10-5.53442960E-14 2 -3.15845350E+04-4.51790230E+01 1.87415960E+00 4.19240320E-02-2.35148780E-05 3 6.26913670E-09-6.09443910E-13-2.71032190E+04 1.91568570E+01 4 !------------------------------------------------------------------------------- !iso-octanE A-A-I-C8H16O C 8 H 16 O 1 0 G 298.000 5000.000 1402.00 1 2.76609620E+01 3.54374920E-02-1.20270460E-05 1.85781050E-09-1.07416030E-13 2 -3.72560160E+04-1.22979950E+02-5.82996280E+00 1.17708720E-01-8.97428360E-05 3 3.53445610E-08-5.64033760E-12-2.61196790E+04 5.53022890E+01 4 A-C8H17 C 8 H 17 0 G 298.000 5000.000 1396.00 1 2.67069780E+01 3.57660600E-02-1.22178700E-05 1.89536630E-09-1.09907840E-13 2 -1.57229690E+04-1.17001110E+02-3.41944740E+00 1.06803190E-01-7.65411560E-05 3 2.85341680E-08-4.36478650E-12-5.33514200E+03 4.45471730E+01 4 A-C8H17O C 8 H 17 O 1 0 G 298.000 5000.000 1398.00 1 2.88343930E+01 3.63403150E-02-1.23814100E-05 1.91748100E-09-1.11063220E-13 2 -3.29777130E+04-1.26786650E+02-3.80491310E+00 1.15184610E-01-8.57614190E-05 3 3.31877930E-08-5.24475390E-12-2.19418050E+04 4.75187920E+01 4 A-C8H17O2 C 8 H 17 O 2 0 G 298.000 5000.000 1393.00 1 3.02815960E+01 3.78729070E-02-1.30468380E-05 2.03524210E-09-1.18471270E-13 2 -3.48032460E+04-1.31647040E+02-1.78614070E+00 1.14754900E-01-8.50604720E-05 3 3.34040940E-08-5.45173230E-12-2.37742060E+04 4.00275510E+01 4 A-C8H17O2H C 8 H 18 O 2 0 G 298.000 5000.000 1394.00 1 3.26877470E+01 3.81543350E-02-1.31904020E-05 2.06264160E-09-1.20273300E-13 2 -5.27061160E+04-1.45649370E+02-2.60590170E+00 1.22975250E-01-9.23792420E-05 3 3.62352040E-08-5.84914180E-12-4.06451690E+04 4.31271540E+01 4 A-C-I-C8H16O C 8 H 16 O 1 0 G 298.000 5000.000 1403.00 1 2.76798010E+01 3.59323010E-02-1.23072660E-05 1.91269210E-09-1.11054250E-13 2 -4.05912130E+04-1.25295690E+02-7.80049040E+00 1.23580880E-01-9.58621530E-05 3 3.83545260E-08-6.21761430E-12-2.88197650E+04 6.34400050E+01 4 A-D-I-C8H16O C 8 H 16 O 1 0 G 298.000 5000.000 1401.00 1 2.74247600E+01 3.63922170E-02-1.24291520E-05 1.92815280E-09-1.11818460E-13 2 -5.27913840E+04-1.27246040E+02-9.59187280E+00 1.28236480E-01-1.00326480E-04 3 4.03884960E-08-6.57333730E-12-4.05657070E+04 6.94955340E+01 4 A-E-I-C8H16O C 8 H 16 O 1 0 G 298.000 5000.000 1397.00 1 2.74697930E+01 3.70247040E-02-1.27040470E-05 1.97715110E-09-1.14923610E-13 2 -5.22136870E+04-1.30075000E+02-1.00898550E+01 1.26532110E-01-9.39774610E-05 3 3.53987470E-08-5.36309550E-12-3.94622650E+04 7.08239450E+01 4 A-O-I-OCTOOH-A C 8 H 16 O 3 0 G 298.000 5000.000 1393.00 1 3.37853570E+01 3.48956990E-02-1.21173470E-05 1.90061450E-09-1.11065190E-13 2 -6.30868050E+04-1.46707040E+02-1.64582760E+00 1.20217050E-01-9.16818440E-05 3 3.60846240E-08-5.80275880E-12-5.10311150E+04 4.26871800E+01 4 A-O-I-OCTOOH-C C 8 H 16 O 3 0 G 298.000 5000.000 1394.00 1 3.47134000E+01 3.41945220E-02-1.18952720E-05 1.86805500E-09-1.09255880E-13 2 -6.57745820E+04-1.53035860E+02-2.37786750E+00 1.24999270E-01-9.81048340E-05 3 3.95573280E-08-6.48097450E-12-5.33254850E+04 4.46667300E+01 4 A-O-I-OCTOOH-D C 8 H 16 O 3 0 G 298.000 5000.000 1393.00 1 3.45066720E+01 3.43206250E-02-1.19269340E-05 1.87169280E-09-1.09412650E-13 2 -6.62608600E+04-1.53281050E+02-1.79570220E+00 1.24085300E-01-9.85298870E-05 3 4.05270270E-08-6.79640100E-12-5.41257970E+04 3.99674080E+01 4 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1.52783880E-09-8.87609930E-14 2 -6.27646160E+03-7.18043430E+01-7.21275520E-01 7.04218950E-02-4.41509020E-05 3 1.42843120E-08-1.91164470E-12 7.89482150E+02 3.26985380E+01 4 NEOC5H10O C 5 H 10 O 1 0 G 300.000 5000.000 1403.00 1 1.76460110E+01 2.26810717E-02-7.71282279E-06 1.19323852E-09-6.90742459E-14 2 -2.67804002E+04-7.31948416E+01-6.21847733E+00 8.10795749E-02-6.22501526E-05 3 2.42500217E-08-3.78360032E-12-1.88653812E+04 5.38517819E+01 4 NEOC5H10OOH C 5 H 11 O 2 0 G 300.000 5000.000 1393.00 1 2.25938496E+01 2.26535559E-02-7.87044393E-06 1.23486461E-09-7.21749471E-14 2 -1.60940953E+04-9.13887696E+01-6.05220938E-01 7.95912576E-02-6.23765713E-05 3 2.53893962E-08-4.22581104E-12-8.28955104E+03 3.22696177E+01 4 NEOC5H11O C 5 H 11 O 1 0 G 300.000 5000.000 1399.00 1 1.91195281E+01 2.30837786E-02-7.83941709E-06 1.21152000E-09-7.00727365E-14 2 -2.15314869E+04-7.85283647E+01-2.41265702E+00 7.56872456E-02-5.73116804E-05 3 2.24731318E-08-3.58123651E-12-1.43300707E+04 3.62184819E+01 4 NEOC5H11O2 C 5 H 11 O 2 0 G 300.000 5000.000 1392.00 1 2.05483317E+01 2.46304650E-02-8.50918788E-06 1.32989124E-09-7.75131681E-14 2 -2.32426335E+04-8.32803718E+01-3.91775516E-01 7.52300028E-02-5.65787545E-05 3 2.26724856E-08-3.78445370E-12-1.60564398E+04 2.87221556E+01 4 NEOC5H11O2H C 5 H 12 O 2 0 G 300.000 5000.000 1393.00 1 2.30055594E+01 2.48094574E-02-8.60476532E-06 1.34851605E-09-7.87533536E-14 2 -4.11576544E+04-9.75546111E+01-1.35552468E+00 8.40709229E-02-6.47631200E-05 3 2.59805766E-08-4.27483246E-12-3.29053072E+04 3.24915628E+01 4 NEOC5H12 C 5 H 12 0 G 298.000 5000.000 1397.00 1 1.74489300E+01 2.45462380E-02-8.35182480E-06 1.29219710E-09-7.47942850E-14 2 -2.92380330E+04-7.54173940E+01-2.88372770E+00 7.22417690E-02-5.11106170E-05 3 1.87342410E-08-2.80628310E-12-2.22171070E+04 3.36765460E+01 4 NEOC6H13CHO C 7 H 14 O 1 0 G 298.000 5000.000 1390.00 1 2.48969600E+01 2.98733080E-02-1.01450450E-05 1.56812990E-09-9.07200140E-14 2 -4.70628380E+04-1.05562720E+02-1.07662030E+00 9.06315440E-02-6.44711220E-05 3 2.36973090E-08-3.55917230E-12-3.80746420E+04 3.38641360E+01 4 T-C3H6OCHO C 4 H 7 O 2 0 G 300.000 5000.000 1394.00 1 1.70371287E+01 1.54400645E-02-5.28332886E-06 8.21085347E-10-4.76898429E-14 2 -2.75871941E+04-6.37271230E+01 3.70830259E-01 5.38475661E-02-3.82477565E-05 3 1.32882237E-08-1.79228730E-12-2.18391262E+04 2.58142112E+01 4 T-C4H8COC2H5 C 7 H 13 O 1 0 G 300.000 5000.000 1392.00 1 2.38716283E+01 2.88997528E-02-9.95637975E-06 1.55335028E-09-9.04327880E-14 2 -2.53210694E+04-9.78558263E+01-1.56581379E+00 8.96020058E-02-6.62908845E-05 3 2.57733725E-08-4.14672273E-12-1.65673043E+04 3.83858873E+01 4 T-C4H9COC2H4 C 7 H 13 O 1 0 G 298.000 5000.000 1394.00 1 2.44311780E+01 2.85604760E-02-9.86991070E-06 1.54307560E-09-8.99661770E-14 2 -3.02612030E+04-1.04211610E+02-2.86500440E+00 9.45587400E-02-7.18382510E-05 3 2.84095910E-08-4.60883990E-12-2.09863390E+04 4.16255790E+01 4 T-C4H9COC2H5 C 7 H 14 O 1 0 G 298.000 5000.000 1392.00 1 2.43139140E+01 3.09986190E-02-1.06645070E-05 1.66226160E-09-9.67097100E-14 2 -5.03935540E+04-1.03085400E+02-2.34985890E+00 9.42069280E-02-6.88140380E-05 3 2.64112100E-08-4.19878070E-12-4.11774520E+04 3.98705620E+01 4 T-C6H11 C 6 H 11 0 G 298.000 5000.000 1397.00 1 1.90679020E+01 2.29697450E-02-7.76782360E-06 1.19718930E-09-6.91168610E-14 2 1.22301060E+04-7.79377130E+01-1.79052000E+00 7.31749970E-02-5.40628620E-05 3 2.06333930E-08-3.19855900E-12 1.92749290E+04 3.34750990E+01 4 T-C6H12 C 6 H 12 0 G 298.000 5000.000 1398.00 1 1.97012900E+01 2.49282970E-02-8.43267150E-06 1.29989940E-09-7.50557890E-14 2 -1.69324900E+04-8.35619320E+01-3.56898990E+00 8.16665280E-02-6.15853250E-05 3 2.40142730E-08-3.80041410E-12-9.14831350E+03 4.04711010E+01 4 T-C-C6H13 C 6 H 13 0 G 298.000 5000.000 1390.00 1 2.00983090E+01 2.64273080E-02-8.89430920E-06 1.36679970E-09-7.87612860E-14 2 -9.64324890E+03-8.34925530E+01-1.92822450E+00 7.49679480E-02-4.80272340E-05 3 1.48963900E-08-1.73201410E-12-1.79782880E+03 3.56787690E+01 4 T-C-C7H13 C 7 H 13 0 G 298.000 5000.000 1395.00 1 2.26129890E+01 2.77467440E-02-9.53846370E-06 1.48614490E-09-8.64439680E-14 2 -4.57539210E+03-9.91958450E+01-3.83147860E+00 9.09425890E-02-6.75926150E-05 3 2.58774990E-08-4.03534930E-12 4.43731470E+03 4.22753580E+01 4 T-C-C7H15 C 7 H 15 0 G 298.000 5000.000 1390.00 1 2.33667410E+01 3.07319560E-02-1.03508110E-05 1.59137520E-09-9.17310560E-14 2 -1.37695380E+04-9.96212010E+01-2.19681830E+00 8.73134080E-02-5.63690700E-05 3 1.77635550E-08-2.12899350E-12-4.67937080E+03 3.86153470E+01 4 T-D-C6H13 C 6 H 13 0 G 298.000 5000.000 1397.00 1 2.02634240E+01 2.67379790E-02-9.08984490E-06 1.40565480E-09-8.13342970E-14 2 -8.27920570E+03-8.48427820E+01-2.36606550E+00 7.99561660E-02-5.68809640E-05 3 2.09107560E-08-3.13360360E-12-4.88330000E+02 3.65109590E+01 4 T-D-C7H13 C 7 H 13 0 G 298.000 5000.000 1395.00 1 2.26129890E+01 2.77467440E-02-9.53846370E-06 1.48614490E-09-8.64439680E-14 2 -4.57539210E+03-9.91958450E+01-3.83147860E+00 9.09425890E-02-6.75926150E-05 3 2.58774990E-08-4.03534930E-12 4.43731470E+03 4.22753580E+01 4 T-E-C7H15 C 7 H 15 0 G 298.000 5000.000 1397.00 1 2.35128170E+01 3.10371540E-02-1.05393960E-05 1.62859660E-09-9.41860830E-14 2 -1.23839750E+04-1.00832630E+02-2.68778640E+00 9.26426580E-02-6.58335470E-05 3 2.41758100E-08-3.61820830E-12-3.36453910E+03 3.96723570E+01 4 C5H10-M2D2B 2MB-2-ene C 5.H 10. 0. 0.G 200.000 6000.000 1000. 1 ! Burcat 02/06/2016 included by Krishna for testing 8.68767295E+00 2.88066020E-02-1.02545416E-05 1.64495843E-09-9.80249125E-14 2 -9.66135150E+03-1.94356921E+01 8.57165202E+00-1.08173231E-02 1.16249570E-04 3 -1.36476697E-07 5.12594651E-11-7.64248930E+03-9.06119919E+00-4.78609371E+03 4 BC5H10 9/ 8/14 C 5H 10 0 0G 300.000 5000.000 1389.000 1 ! Cheng 2017/ Aramco 2.0 1.40426423E+01 2.27915348E-02-7.74902598E-06 1.19814522E-09-6.93127003E-14 2 -1.32160483E+04-5.14469569E+01 6.04882839E-01 4.96635256E-02-2.66571142E-05 3 6.47312078E-09-4.84017883E-13-8.06312207E+03 2.23818263E+01 4 C5H10-D2Me2 C 5 H 10 G100.000 5000.000 1000.00 1 ! C5H10-M2D2 ! 2-Methyl-2-Butene 5.35682696E+00 4.04665140E-02-1.77434909E-05 3.42128406E-09-2.44381906E-13 2 -1.07638583E+04-5.03216104E-01 2.33767169E+00 3.16488619E-02 2.68243970E-05 3 -4.71849144E-08 1.76307360E-11-9.11531360E+03 1.92860311E+01 4 C5H10-D1Me3 C 5 H 10 G100.000 5000.000 1000.00 1 ! C5H10-M3D1 ! 3-Methyl-1-Butene 6.44101804E+00 3.81384936E-02-1.63021807E-05 3.13419769E-09-2.24650819E-13 2 -7.38430116E+03-8.84577427E+00 2.36236999E+00 2.77580064E-02 3.93111691E-05 3 -6.06364482E-08 2.23917805E-11-5.23381758E+03 1.75051148E+01 4 C5H10O3-M2HP1K3 C 5 H 10 O 3 0 G 300.000 5000.000 1386.00 1 2.23936225E+01 2.30830714E-02-8.07739965E-06 1.27340111E-09-7.46743612E-14 2 -5.25460012E+04-8.64630973E+01 5.01026913E-01 7.32093413E-02-5.22315114E-05 3 1.91893861E-08-2.91025524E-12-4.47901692E+04 3.15622880E+01 4 C5H10O3-M2HP2K1 C 5 H 10 O 3 0 G 300.000 5000.000 1389.00 1 2.40842006E+01 2.16434154E-02-7.58091068E-06 1.19599268E-09-7.01732329E-14 2 -5.18763832E+04-9.75616536E+01 9.90030235E-01 7.52486642E-02-5.50772372E-05 3 2.03582394E-08-3.04665058E-12-4.38361216E+04 2.65683915E+01 4 C5H10O3-M2HP2K3 C 5 H 10 O 3 0 G 300.000 5000.000 1387.00 1 2.38381050E+01 2.19492828E-02-7.70845830E-06 1.21824528E-09-7.15652458E-14 2 -5.56527505E+04-9.76513664E+01 2.97401995E-01 7.64035840E-02-5.58642785E-05 3 2.06570759E-08-3.10185324E-12-4.74239290E+04 2.89698043E+01 4 C5H10O3-M2HP2K4 C 5 H 10 O 3 0 G 300.000 5000.000 1386.00 1 2.30963831E+01 2.24125490E-02-7.82820477E-06 1.23251010E-09-7.22086331E-14 2 -5.19506233E+04-9.19136638E+01 2.39215811E+00 7.23979537E-02-5.56527262E-05 3 2.27957429E-08-3.89778838E-12-4.48011749E+04 1.89118954E+01 4 C5H10O3-M2HP3K4 C 5 H 10 O 3 0 G 300.000 5000.000 1390.00 1 2.35511020E+01 2.20370496E-02-7.70229869E-06 1.21333612E-09-7.11148382E-14 2 -5.11090402E+04-9.29911716E+01 4.19611403E-02 7.96221577E-02-6.28755971E-05 3 2.57640021E-08-4.32179573E-12-4.31706563E+04 3.23917806E+01 4 C5H10O3-M2HP4K1 C 5 H 10 O 3 300.000 5000.000 1388.00 1 2.27018201E+01 2.27623983E-02-7.95317701E-06 1.25254826E-09-7.33995564E-14 2 -4.88049225E+04-8.74481434E+01 5.36600103E-01 7.50896887E-02-5.59977257E-05 3 2.17307506E-08-3.48563492E-12-4.11064564E+04 3.14936271E+01 4 C5H10O3-M2HP4K3 C 5 H 10 O 3 300.000 5000.000 1383.00 1 2.22445195E+01 2.32429375E-02-8.13939936E-06 1.28375132E-09-7.53028874E-14 2 -5.25016214E+04-8.53496595E+01 2.27135608E+00 6.77725287E-02-4.64127889E-05 3 1.65517953E-08-2.47901257E-12-4.52485605E+04 2.28504134E+01 4 C5H10O-M2E12 C 5 H 10 O 1 300.000 5000.000 1382.00 1 1.86652877E+01 2.13598734E-02-7.52975880E-06 1.19287800E-09-7.01891378E-14 2 -2.77496616E+04-7.75749394E+01-2.76334033E+00 7.23487211E-02-5.55616263E-05 3 2.25658441E-08-3.82992076E-12-2.02677933E+04 3.74075826E+01 4 C5H10O-M2E13 C 5 H 10 O 1 300.000 5000.000 1373.00 1 1.87148832E+01 2.16122625E-02-7.68638433E-06 1.22492227E-09-7.23734176E-14 2 -2.74336223E+04-7.86661849E+01-3.51633623E+00 6.86975884E-02-4.46579237E-05 3 1.40670556E-08-1.74934766E-12-1.91663581E+04 4.25589840E+01 4 C5H10O-M2E14 C 5 H 10 O 1 300.000 5000.000 1368.00 1 1.73081373E+01 2.28491250E-02-8.12276465E-06 1.29408434E-09-7.64438847E-14 2 -3.52062516E+04-7.10628522E+01-4.14429760E+00 6.51989562E-02-3.73536626E-05 3 9.22783007E-09-6.73298964E-13-2.69163477E+04 4.70167331E+01 4 C5H10O-M2E23 C 5 H 10 O 1 300.000 5000.000 1385.00 1 1.92598600E+01 2.08099611E-02-7.32974772E-06 1.16055317E-09-6.82613470E-14 2 -3.00830774E+04-8.18004129E+01-3.37535249E+00 7.70352310E-02-6.28442248E-05 3 2.69389203E-08-4.75190161E-12-2.24367836E+04 3.87826632E+01 4 C5H10O-M2E24 C 5 H 10 O 1 300.000 5000.000 1373.00 1 1.87653667E+01 2.15362849E-02-7.65224713E-06 1.21871934E-09-7.19753198E-14 2 -2.85747158E+04-8.06460279E+01-2.73108687E+00 6.70391324E-02-4.35138990E-05 3 1.38175873E-08-1.75593164E-12-2.05593275E+04 3.66133237E+01 4 C5H10O-M2E34 C 5 H 10 O 1 300.000 5000.000 1383.00 1 1.85201884E+01 2.14489156E-02-7.55266486E-06 1.19562146E-09-7.03146400E-14 2 -2.65081886E+04-7.62917959E+01-3.17722836E+00 7.29625837E-02-5.57042158E-05 3 2.23478002E-08-3.73315078E-12-1.89470828E+04 4.01292996E+01 4 C5H10OOH-M2HP1R2 C 5 H 11 O 2 300.000 5000.000 1396.00 1 1.83971804E+01 2.51599624E-02-8.49818403E-06 1.30795807E-09-7.54165072E-14 2 -1.43214038E+04-6.12419736E+01 3.58789128E+00 5.71245256E-02-3.42556446E-05 3 1.05253611E-08-1.31115444E-12-8.87735184E+03 1.92877629E+01 4 C5H10OOH-M2HP1R3 C 5 H 11 O 2 300.000 5000.000 1379.00 1 2.12375512E+01 2.31283536E-02-7.89600878E-06 1.22535095E-09-7.11019018E-14 2 -1.55928844E+04-8.04254070E+01 9.16725969E-01 6.72427603E-02-4.31327712E-05 3 1.34482819E-08-1.60817257E-12-8.23140321E+03 2.98515047E+01 4 C5H10OOH-M2HP1R4 C 5 H 11 O 2 300.000 5000.000 1388.00 1 2.11791318E+01 2.38906528E-02-8.30419248E-06 1.30323110E-09-7.61802631E-14 2 -1.41812331E+04-8.05905291E+01 8.29191858E-01 7.08644395E-02-5.04079129E-05 3 1.88497696E-08-2.94703078E-12-6.97837519E+03 2.90353800E+01 4 C5H10OOH-M2HP2R1 C 5 H 11 O 2 300.000 5000.000 1390.00 1 2.19189546E+01 2.32732351E-02-8.09345412E-06 1.27055477E-09-7.42859874E-14 2 -1.73602442E+04-8.72651740E+01 5.11498358E-01 7.54442595E-02-5.82826916E-05 3 2.38983670E-08-4.06813453E-12-1.00467158E+04 2.71001483E+01 4 C5H10OOH-M2HP2R3 C 5 H 11 O 2 300.000 5000.000 1387.00 1 2.14861952E+01 2.33370570E-02-8.05076237E-06 1.25735030E-09-7.32587422E-14 2 -1.85948986E+04-8.43704486E+01 9.24581905E-01 7.06635159E-02-4.98634535E-05 3 1.82112320E-08-2.74283122E-12-1.13548266E+04 2.63586978E+01 4 C5H10OOH-M2HP2R4 C 5 H 11 O 2 300.000 5000.000 1390.00 1 2.19189546E+01 2.32732351E-02-8.09345412E-06 1.27055477E-09-7.42859874E-14 2 -1.73602442E+04-8.72651740E+01 5.11498358E-01 7.54442595E-02-5.82826916E-05 3 2.38983670E-08-4.06813453E-12-1.00467158E+04 2.71001483E+01 4 C5H10OOH-M2HP3R1 C 5 H 11 O 2 300.000 5000.000 1391.00 1 2.19354136E+01 2.32306883E-02-8.07273382E-06 1.26671388E-09-7.40385402E-14 2 -1.67498552E+04-8.58152001E+01-1.63294785E-01 7.72022052E-02-5.98591721E-05 3 2.44432949E-08-4.12159119E-12-9.24143418E+03 3.21519047E+01 4 C5H10OOH-M2HP3R2 C 5 H 11 O 2 300.000 5000.000 1383.00 1 2.05037039E+01 2.44417681E-02-8.48903925E-06 1.33151458E-09-7.78033634E-14 2 -1.85742448E+04-7.74485218E+01 3.35857532E+00 5.91592771E-02-3.38846200E-05 3 9.18399374E-09-9.16127182E-13-1.20054171E+04 1.66606404E+01 4 C5H10OOH-M2HP3R4 C 5 H 11 O 2 300.000 5000.000 1391.00 1 2.19354136E+01 2.32306883E-02-8.07273382E-06 1.26671388E-09-7.40385402E-14 2 -1.67498552E+04-8.58152001E+01-1.63294785E-01 7.72022052E-02-5.98591721E-05 3 2.44432949E-08-4.12159119E-12-9.24143418E+03 3.21519047E+01 4 C5H10OOH-M2HP4R1 C 5 H 11 O 2 300.000 5000.000 1388.00 1 2.11791318E+01 2.38906528E-02-8.30419248E-06 1.30323110E-09-7.61802631E-14 2 -1.41812331E+04-8.16876605E+01 8.29191858E-01 7.08644395E-02-5.04079129E-05 3 1.88497696E-08-2.94703078E-12-6.97837519E+03 2.79382486E+01 4 C5H10OOH-M2HP4R2 C 5 H 11 O 2 300.000 5000.000 1378.00 1 1.97619617E+01 2.51237235E-02-8.73586300E-06 1.37125464E-09-8.01665463E-14 2 -1.60405748E+04-7.30602183E+01 3.96384200E+00 5.42183007E-02-2.62672446E-05 3 4.65724194E-09 3.00460518E-14-9.67478947E+03 1.47219740E+01 4 C5H10OOH-M2HP4R3 C 5 H 11 O 2 300.000 5000.000 1379.00 1 2.12375512E+01 2.31283536E-02-7.89600878E-06 1.22535095E-09-7.11019018E-14 2 -1.55928844E+04-8.11148886E+01 9.16725969E-01 6.72427603E-02-4.31327712E-05 3 1.34482819E-08-1.60817257E-12-8.23140321E+03 2.91620231E+01 4 C5H11-R1Me2 C 5 H 11 G100.000 5000.000 1000.00 1 ! C5H11-M2R1 6.98973018E+00 4.08448206E-02-1.75155764E-05 3.36657649E-09-2.41082550E-13 2 -3.93455624E+03-1.02448187E+01 2.12663291E+00 3.28337667E-02 3.56961690E-05 3 -5.95713634E-08 2.23592632E-11-1.58876464E+03 2.00826752E+01 4 C5H11-R2Me2 C 5 H 11 G100.000 5000.000 1000.00 1 ! C5H11-M2R2 5.59134127E+00 4.33972882E-02-1.90192968E-05 3.67066335E-09-2.62515408E-13 2 -9.59509258E+03-5.13647104E-01 2.22944156E+00 3.30384262E-02 3.22286875E-05 3 -5.43011204E-08 2.01820457E-11-7.73238960E+03 2.16571909E+01 4 C5H11-R2Me3 C 5 H 11 G100.000 5000.000 1000.00 1 ! C5H11-M2R3 6.18177919E+00 4.23540172E-02-1.84124332E-05 3.54603834E-09-2.53567426E-13 2 -7.13327268E+03-4.32212156E+00 2.16316061E+00 3.37602300E-02 3.14806400E-05 3 -5.43842721E-08 2.03960756E-11-5.09613588E+03 2.12324555E+01 4 C5H11-R1Me3 C 5 H 11 G100.000 5000.000 1000.00 1 ! C5H11-M2R4 7.10602454E+00 4.06521795E-02-1.74042739E-05 3.34356425E-09-2.39417356E-13 2 -4.41816362E+03-1.14200651E+01 2.11119423E+00 3.30574750E-02 3.53488213E-05 3 -5.93991917E-08 2.23397780E-11-2.04049627E+03 1.95706103E+01 4 C5H11O2H-M2HP1 C 5 H 12 O 2 300.000 5000.000 1389.00 1 2.15869555E+01 2.60547378E-02-9.04237813E-06 1.41759111E-09-8.28040951E-14 2 -3.92453114E+04-8.56421742E+01 4.44069067E-02 7.54766150E-02-5.29823124E-05 3 1.95568070E-08-3.02181540E-12-3.15882975E+04 3.05187853E+01 4 C5H11O2H-M2HP2 C 5 H 12 O 2 300.000 5000.000 1390.00 1 2.23401401E+01 2.54352935E-02-8.83297551E-06 1.38533290E-09-8.09425716E-14 2 -4.24295728E+04-9.23957723E+01-3.97508721E-01 8.06823461E-02-6.18334513E-05 3 2.52285752E-08-4.28329298E-12-3.46399602E+04 2.91428737E+01 4 C5H11O2H-M2HP3 C 5 H 12 O 2 300.000 5000.000 1391.00 1 2.23595350E+01 2.53908945E-02-8.81185324E-06 1.38146156E-09-8.06948998E-14 2 -4.18265064E+04-9.09747015E+01-9.88450790E-01 8.19484869E-02-6.25711181E-05 3 2.52160156E-08-4.20884962E-12-3.38441892E+04 3.38309021E+01 4 C5H11O2H-M2HP4 C 5 H 12 O 2 300.000 5000.000 1389.00 1 2.15869555E+01 2.60547378E-02-9.04237813E-06 1.41759111E-09-8.28040951E-14 2 -3.92453114E+04-8.63316558E+01 4.44069067E-02 7.54766150E-02-5.29823124E-05 3 1.95568070E-08-3.02181540E-12-3.15882975E+04 2.98293036E+01 4 C5H11O2-M2P1 C 5 H 11 O 2 300.000 5000.000 1387.00 1 1.91305682E+01 2.58734361E-02-8.94564539E-06 1.39874818E-09-8.15496670E-14 2 -2.13288691E+04-7.13684976E+01 1.04508498E+00 6.64953216E-02-4.46034597E-05 3 1.61325645E-08-2.50633537E-12-1.47457019E+04 2.65731566E+01 4 C5H11O2-M2P2 C 5 H 11 O 2 300.000 5000.000 1389.00 1 1.98915257E+01 2.52452528E-02-8.73274408E-06 1.36589254E-09-7.96512543E-14 2 -2.45148127E+04-7.81645112E+01 5.49333341E-01 7.19635121E-02-5.38513921E-05 3 2.20477878E-08-3.82067005E-12-1.77899294E+04 2.54413184E+01 4 C5H11O2-M2P3 C 5 H 11 O 2 300.000 5000.000 1390.00 1 1.98562654E+01 2.52285636E-02-8.71686439E-06 1.36237600E-09-7.94050428E-14 2 -2.38775750E+04-7.64008223E+01-4.18072125E-02 7.33312133E-02-5.49267268E-05 3 2.23135986E-08-3.81632892E-12-1.69961470E+04 3.01128849E+01 4 C5H11O2-M2P4 C 5 H 11 O 2 300.000 5000.000 1387.00 1 1.91305682E+01 2.58734361E-02-8.94564539E-06 1.39874818E-09-8.15496670E-14 2 -2.13288691E+04-7.20579792E+01 1.04508498E+00 6.64953216E-02-4.46034597E-05 3 1.61325645E-08-2.50633537E-12-1.47457019E+04 2.58836750E+01 4 C5H11O4-M2HP1P2 C 5 H 11 O 4 300.000 5000.000 1387.00 1 2.57755531E+01 2.48880708E-02-8.70043618E-06 1.37061896E-09-8.03312626E-14 2 -3.65351712E+04-1.02781946E+02 2.02757055E+00 8.36374442E-02-6.66559936E-05 3 2.83390094E-08-4.99889009E-12-2.84620740E+04 2.38579305E+01 4 C5H11O4-M2HP1P4 C 5 H 11 O 4 300.000 5000.000 1386.00 1 2.50520466E+01 2.55131460E-02-8.91854409E-06 1.40493521E-09-8.23407399E-14 2 -3.33670748E+04-9.68999345E+01 2.05922284E+00 8.03984990E-02-6.08275771E-05 3 2.45850093E-08-4.16820391E-12-2.53523898E+04 2.64187695E+01 4 C5H11O4-M2HP3P1 C 5 H 11 O 4 300.000 5000.000 1388.00 1 2.56730505E+01 2.49303331E-02-8.70500104E-06 1.37028133E-09-8.02689026E-14 2 -3.58640167E+04-1.01305605E+02 1.45756134E+00 8.49861310E-02-6.78807784E-05 3 2.87769313E-08-5.04418958E-12-2.76727431E+04 2.77305067E+01 4 C5H11O4-M2HP3P2 C 5 H 11 O 4 300.000 5000.000 1390.00 1 2.63952675E+01 2.43055030E-02-8.48674313E-06 1.33591350E-09-7.82551637E-14 2 -3.90346893E+04-1.07185707E+02 1.10269679E+00 8.96149117E-02-7.57659375E-05 3 3.37962095E-08-6.15184496E-12-3.07320340E+04 2.66826386E+01 4 C5H11O4-M2HP3P4 C 5 H 11 O 4 300.000 5000.000 1388.00 1 2.56730505E+01 2.49303331E-02-8.70500104E-06 1.37028133E-09-8.02689026E-14 2 -3.58640167E+04-1.01305605E+02 1.45756134E+00 8.49861310E-02-6.78807784E-05 3 2.87769313E-08-5.04418958E-12-2.76727431E+04 2.77305067E+01 4 C5H11O4-M2HP4P2 C 5 H 11 O 4 300.000 5000.000 1387.00 1 2.57755531E+01 2.48880708E-02-8.70043618E-06 1.37061896E-09-8.03312626E-14 2 -3.65351712E+04-1.03471427E+02 2.02757055E+00 8.36374442E-02-6.66559936E-05 3 2.83390094E-08-4.99889009E-12-2.84620740E+04 2.31684489E+01 4 C5H11O4-M2HP4P3 C 5 H 11 O 4 300.000 5000.000 1388.00 1 2.56730505E+01 2.49303331E-02-8.70500104E-06 1.37028133E-09-8.02689026E-14 2 -3.58640167E+04-1.01305605E+02 1.45756134E+00 8.49861310E-02-6.78807784E-05 3 2.87769313E-08-5.04418958E-12-2.76727431E+04 2.77305067E+01 4 C5H11O-M2O1 C 5 H 11 O 1 300.000 5000.000 1393.00 1 1.75869049E+01 2.45367427E-02-8.37092452E-06 1.29739442E-09-7.51829993E-14 2 -1.95805248E+04-6.59883636E+01-9.19732265E-01 6.67848684E-02-4.52387295E-05 3 1.59896239E-08-2.33753316E-12-1.30295529E+04 3.37952790E+01 4 C5H11O-M2O2 C 5 H 11 O 1 300.000 5000.000 1394.00 1 1.82069801E+01 2.41156964E-02-8.24753836E-06 1.28029203E-09-7.42707701E-14 2 -2.31211937E+04-7.15376167E+01-9.58911487E-01 7.02275401E-02-5.16299649E-05 3 2.02646116E-08-3.31507815E-12-1.65446528E+04 3.10108152E+01 4 C5H11O-M2O3 C 5 H 11 O 1 300.000 5000.000 1394.00 1 1.79690528E+01 2.45047519E-02-8.42212090E-06 1.31167041E-09-7.62623929E-14 2 -2.18981212E+04-6.91606112E+01-1.17934351E+00 6.99941133E-02-5.06899867E-05 3 1.96175724E-08-3.17877376E-12-1.52526970E+04 3.35279941E+01 4 C5H11O-M2O4 C 5 H 11 O 1 300.000 5000.000 1393.00 1 1.75869049E+01 2.45367427E-02-8.37092452E-06 1.29739442E-09-7.51829993E-14 2 -1.95805248E+04-6.66778452E+01-9.19732265E-01 6.67848684E-02-4.52387295E-05 3 1.59896239E-08-2.33753316E-12-1.30295529E+04 3.31057974E+01 4 C5H12-Me2 C 5 H 12 G100.000 5000.000 1000.00 1 ! iso-pentane 6.11030589E+00 4.49223310E-02-1.92815304E-05 3.71603844E-09-2.66755187E-13 2 -2.14781866E+04-7.85643981E+00 2.27439644E+00 2.81129400E-02 5.41620993E-05 3 -7.73994102E-08 2.80503642E-11-1.91033533E+04 1.86878631E+01 4 C5H9-R1MD2 C 5 H 9 G100.000 5000.000 1000.00 1 ! C5H9-M2-yl-D1 8.37451968E+00 3.21046366E-02-1.33778237E-05 2.55986986E-09-1.83858292E-13 2 4.22070343E+03-1.82603593E+01 2.21986264E+00 2.94358477E-02 3.15564853E-05 3 -5.46837532E-08 2.09489017E-11 6.81600569E+03 1.82541574E+01 4 C5H9-M2D1R3 C 5 H 9 300.000 5000.000 1391.00 1 1.39833960E+01 2.01019590E-02-6.78766860E-06 1.04526450E-09-6.03176200E-14 2 1.18881940E+04-4.59821410E+01 9.53815720E-01 4.55910030E-02-2.36626460E-05 3 4.99490280E-09-1.67193870E-13 1.69071310E+04 2.57500180E+01 4 C5H9-R1D3Me3 C 5 H 9 G100.000 5000.000 1000.00 1 !C5H9-M2D1R4 7.65699636E+00 3.34712311E-02-1.41880494E-05 2.71458759E-09-1.94057297E-13 2 7.85716184E+03-1.24794169E+01 2.19072312E+00 3.23915731E-02 2.18485639E-05 3 -4.42545722E-08 1.72844204E-11 1.00976540E+04 1.96283794E+01 4 CC5H9-A 9/ 8/14 C 5H 9 0 0G 300.000 5000.000 1393.000 1 ! Cheng 2017 1.38635892E+01 2.06362872E-02-7.05717373E-06 1.09539676E-09-6.35381849E-14 2 1.36104251E+04-4.65612373E+01-6.78909715E-01 5.37496002E-02-3.61116825E-05 3 1.28563411E-08-1.92155723E-12 1.87974429E+04 3.19298199E+01 4 C5H9-R1D2Me2 C 5 H 9 G100.000 5000.000 1000.00 1 !C5H9-M2D2R1 7.30783431E+00 3.42649007E-02-1.46941047E-05 2.82240111E-09-2.01977666E-13 2 1.79244015E+03-1.11300367E+01 2.22591912E+00 3.21733437E-02 2.20720574E-05 3 -4.41075914E-08 1.71353249E-11 3.92978407E+03 1.89920708E+01 4 AC5H9-C 9/ 8/14 C 5H 9 0 0G 300.000 5000.000 1392.000 1 ! Cheng 2017 / Aramco 2.0 1.37918110E+01 2.09644966E-02-7.13793293E-06 1.10480881E-09-6.39628018E-14 2 5.09555600E+03-5.01391436E+01-8.41372657E-01 5.27157283E-02-3.27334707E-05 3 1.01974035E-08-1.26084730E-12 1.04321036E+04 2.93316754E+01 4 C5H9-R1D2Me3 C 5 H 9 G100.000 5000.000 1000.00 1 !C5H9-M2D2R4 6.86358000E+00 3.50447416E-02-1.51492902E-05 2.91550331E-09-2.08629715E-13 2 1.21163896E+03-9.37203962E+00 2.27205462E+00 3.17657838E-02 2.22367356E-05 3 -4.36535733E-08 1.68449043E-11 3.21219701E+03 1.81906810E+01 4 CC5H9-B 9/ 8/14 C 5H 9 0 0G 300.000 5000.000 1392.000 1 ! Cheng 2017 / Aramco 2.0 1.35249511E+01 2.14363755E-02-7.35304116E-06 1.14368637E-09-6.64363518E-14 2 5.41381916E+03-5.00302394E+01-6.91501860E-01 5.09804846E-02-2.96448293E-05 3 8.28273022E-09-8.57575066E-13 1.07478467E+04 2.76711552E+01 4 C5H9-M3D1R4R C 5 H 9 G100.000 5000.000 1000.00 1 ! RMG calculated 7.38356774E+00 3.39265970E-02-1.44522278E-05 2.76812273E-09-1.97847743E-13 2 1.02962779E+04-1.13613642E+01 2.21741078E+00 3.22024217E-02 2.17172401E-05 3 -4.37336590E-08 1.70247985E-11 1.24489495E+04 1.91595576E+01 4 C5H9-M3D1R4MP C 5 H 9 300.0 5000.00 1000.00 1 ! MOPAC calculated 3.66718970E+00 4.32731000E-02-2.24824350E-05 5.59521240E-09-5.42844180E-13 2 1.13620710E+04 6.50390850E+00 1.38908690E+00 3.82006640E-02 8.02452650E-06 3 -3.21402780E-08 1.40246210E-11 1.25291910E+04 2.10008100E+01 4 C5H9-R1D3Me2 C 5 H 9 G100.000 5000.000 1000.00 1 !C5H9-M3D1R4 7.38356774E+00 3.39265970E-02-1.44522278E-05 2.76812273E-09-1.97847743E-13 2 1.02962779E+04-1.13613642E+01 2.21741078E+00 3.22024217E-02 2.17172401E-05 3 -4.37336590E-08 1.70247985E-11 1.24489495E+04 1.91595576E+01 4 C5H9-M3D1R3 C 5 H 9 298.000 5000.000 1000.00 1 ! 02-06-2016 Burcat 1.21888983E+01 2.32916297E-02-8.33562402E-06 1.33990815E-09-7.99715091E-14 2 6.43095243E+03-3.92932338E+01 3.05576237E+00 2.61558863E-02 4.11031309E-05 3 -7.33043055E-08 3.13943666E-11 1.00185609E+04 1.32254203E+01 1.23252858E+04 4 !MTBE C3H4O2-M2K1K2 C 3 H 4 O 2 300.000 5000.000 1000.00 1 1.04962923E+01 1.20559957E-02-4.34149310E-06 6.99425892E-10-4.18003976E-14 2 -4.37332461E+04-2.75425657E+01 1.24227207E+00 3.00698605E-02-1.48206586E-06 3 -2.42738150E-08 1.33121686E-11-4.08667843E+04 2.19242842E+01 4 C3H4O2-M2K2 C 3 H 4 O 2 300.000 5000.000 1000.00 1 1.04962923E+01 1.20559957E-02-4.34149310E-06 6.99425892E-10-4.18003976E-14 2 -4.37332461E+04-2.75425657E+01 1.24227207E+00 3.00698605E-02-1.48206586E-06 3 -2.42738150E-08 1.33121686E-11-4.08667843E+04 2.19242842E+01 4 C3H6O-M1K1 C 3 H 6 O 1 300.000 5000.000 1000.00 1 7.29796974E+00 1.75656913E-02-6.31678065E-06 1.02025553E-09-6.10903592E-14 2 -2.95368927E+04-1.27591704E+01 5.55638920E+00-2.83863547E-03 7.05722951E-05 3 -8.78130984E-08 3.40290951E-11-2.78325393E+04 2.31960221E+00 4 C4H7O2-M2E12K1 C 4 H 7 O 2 300.000 5000.000 1000.00 1 1.16984062E+01 2.10248619E-02-7.55756577E-06 1.21709883E-09-7.26550518E-14 2 -3.38378080E+04-2.89274491E+01 5.38956137E+00 1.82580893E-02 4.29217298E-05 3 -6.95887493E-08 2.93295149E-11-3.11509807E+04 8.43103849E+00 4 C4H7O-E12D2 C 4 H 7 O 1 300.000 5000.000 1000.00 1 1.03339303E+01 1.95406168E-02-7.01164426E-06 1.12731154E-09-6.72051720E-14 2 -4.49324110E+03-2.21268017E+01 3.72145037E+00 2.17170204E-02 3.04529867E-05 3 -5.70409297E-08 2.50724815E-11-1.94305028E+03 1.57463647E+01 4 C4H8O-M2E12D2 C 4 H 8 O 1 300.000 5000.000 1000.00 1 8.51493000E+00 2.46786000E-02-8.59220000E-06 1.38637000E-09-8.56917000E-14 2 -2.14037000E+04-1.61753000E+01 2.83583000E+00 3.50566000E-02-9.00815000E-06 3 -6.74033000E-09 3.74329000E-12-1.95091000E+04 1.46363000E+01 4 C4H9O4-DM2P1HP2 C 4 H 9 O 4 300.000 5000.000 1000.00 1 2.12733000E+01 1.81942000E-02-4.69529000E-06 6.05599000E-10-3.17543000E-14 2 -2.96275000E+04-7.74389000E+01 5.61494000E+00 4.70521000E-02 2.36694000E-06 3 -3.75137000E-08 1.78800000E-11-2.48047000E+04 6.56493000E+00 4 C4H9O-M2E12R2 C 4 H 9 O 1 300.000 5000.000 1000.00 1 1.50398980E+01 1.96255850E-02-6.70664280E-06 1.04053820E-09-6.03398340E-14 2 -1.90243900E+04-5.66523940E+01-7.70464070E-01 5.81926660E-02-4.36197920E-05 3 1.74942220E-08-2.91836040E-12-1.36502810E+04 2.77576510E+01 4 C5H10O2-M2E12E13 C 5 H 10 O 2 300.000 5000.000 1000.00 1 1.55088000E+01 2.82516000E-02-9.64408000E-06 1.53448000E-09-9.39221000E-14 2 -5.31419000E+04-5.93589000E+01-6.80362000E+00 9.78303000E-02-8.45064000E-05 3 3.11668000E-08-2.17586000E-12-4.76564000E+04 5.32656000E+01 4 C5H10O2-M2E12E33 C 5 H 10 O 2 300.000 5000.000 1000.00 1 1.55088000E+01 2.82516000E-02-9.64408000E-06 1.53448000E-09-9.39221000E-14 2 -5.31419000E+04-5.93589000E+01-6.80362000E+00 9.78303000E-02-8.45064000E-05 3 3.11668000E-08-2.17586000E-12-4.76564000E+04 5.32656000E+01 4 C5H11O3-DM2E12P1 C 5 H 11 O 3 300.000 5000.000 1000.00 1 2.09204000E+01 2.43084000E-02-6.81648000E-06 9.37068000E-10-5.15375000E-14 2 -3.59163000E+04-7.80044000E+01-2.53208000E-01 8.25537000E-02-6.39146000E-05 3 2.33976000E-08-2.51219000E-12-2.99557000E+04 3.16898000E+01 4 C5H11O3-DM2E12P3 C 5 H 11 O 3 300.000 5000.000 1000.00 1 2.07950000E+01 2.35722000E-02-6.43984000E-06 8.69397000E-10-4.72549000E-14 2 -3.98836000E+04-7.93138000E+01-3.81562000E+00 9.31177000E-02-7.20442000E-05 3 2.09254000E-08 5.62902000E-13-3.33136000E+04 4.71091000E+01 4 C5H11O3-M2E12HP1 C 5 H 11 O 3 300.000 5000.000 1000.00 1 2.17180000E+01 2.26748000E-02-6.12615000E-06 8.20093000E-10-4.42997000E-14 2 -2.94972000E+04-7.77708000E+01-9.49232000E-03 8.91976000E-02-8.48781000E-05 3 4.41249000E-08-9.40494000E-12-2.37346000E+04 3.30757000E+01 4 C5H11O3-MT-HP3R1 C 5 H 11 O 3 300.000 5000.000 1000.00 1 2.15295000E+01 2.20629000E-02-5.82810000E-06 7.70750000E-10-4.14705000E-14 2 -3.36937000E+04-7.83304000E+01-3.31555000E+00 9.79662000E-02-8.86545000E-05 3 3.72722000E-08-4.76900000E-12-2.73713000E+04 4.78176000E+01 4 C5H11O3-MT-HP3R3 C 5 H 11 O 3 300.000 5000.000 1000.00 1 2.15295000E+01 2.20629000E-02-5.82810000E-06 7.70750000E-10-4.14705000E-14 2 -3.36937000E+04-7.83304000E+01-3.31555000E+00 9.79662000E-02-8.86545000E-05 3 3.72722000E-08-4.76900000E-12-2.73713000E+04 4.78176000E+01 4 C5H11O-DM2E12R1 C 5 H 11 O 1 300.000 5000.000 1000.00 1 1.69994000E+01 2.29874000E-02-6.45552000E-06 8.88452000E-10-4.89064000E-14 2 -1.83038000E+04-6.15910000E+01-2.15523000E+00 8.13023000E-02-7.73437000E-05 3 4.23708000E-08-9.82108000E-12-1.30934000E+04 3.64692000E+01 4 C5H11O-DM2E12R3 C 5 H 11 O 1 300.000 5000.000 1000.00 1 1.69994000E+01 2.29874000E-02-6.45552000E-06 8.88452000E-10-4.89064000E-14 2 -2.22793000E+04-6.26895000E+01-2.15523000E+00 8.13023000E-02-7.73437000E-05 3 4.23708000E-08-9.82108000E-12-1.70689000E+04 3.53707000E+01 4 C5H12O-MTBE C 5 H 12 O 1 200.000 6000.00 1000.00 1 !valuE from Burcat HF=-283,2KJ 1.34771015E+01 3.23561794E-02-1.15860180E-05 1.86586396E-09-1.11493093E-13 2 -4.14118700E+04-4.59085571E+01 4.65588001E+00 3.30754356E-02 4.06415266E-05 3 -7.36683177E-08 3.12971093E-11-3.77576332E+04 5.51916362E+00-3.46711251E+04 4 DM2E1K1HP3 C 5 H 10 O 4 300.000 5000.000 1000.00 1 1.94928000E+01 2.81592000E-02-9.15571000E-06 1.40330000E-09-8.34627000E-14 2 -7.41300000E+04-6.43613000E+01-4.62869000E-01 8.89495000E-02-7.29121000E-05 3 2.57956000E-08-1.59578000E-12-6.91130000E+04 3.68231000E+01 4 M2E12HP1P3 C 5 H 11 O 5 300.000 5000.000 1000.00 1 2.58868000E+01 2.36053000E-02-6.31044000E-06 8.34731000E-10-4.45198000E-14 2 -4.72128000E+04-9.55877000E+01 1.87200000E+00 9.06290000E-02-7.19826000E-05 3 2.57919000E-08-2.36211000E-12-4.05949000E+04 2.83735000E+01 4 M2E12HP3P1 C 5 H 11 O 5 300.000 5000.000 1000.00 1 2.57188000E+01 2.29845000E-02-6.03515000E-06 7.94627000E-10-4.26241000E-14 2 -5.14198000E+04-9.69635000E+01-1.58925000E+00 1.00469000E-01-7.83252000E-05 3 2.14963000E-08 1.36804000E-12-4.42151000E+04 4.30806000E+01 4 M2E12HP3P3 C 5 H 11 O 5 300.000 5000.000 1000.00 1 2.57188000E+01 2.29845000E-02-6.03515000E-06 7.94627000E-10-4.26241000E-14 2 -5.14198000E+04-9.69635000E+01-1.58925000E+00 1.00469000E-01-7.83252000E-05 3 2.14963000E-08 1.36804000E-12-4.42151000E+04 4.30806000E+01 4 M2E12K3HP1 C 5 H 10 O 4 300.000 5000.000 1000.00 1 1.94928000E+01 2.81592000E-02-9.15571000E-06 1.40330000E-09-8.34627000E-14 2 -7.41300000E+04-6.43613000E+01-4.62869000E-01 8.89495000E-02-7.29121000E-05 3 2.57956000E-08-1.59578000E-12-6.91130000E+04 3.68231000E+01 4 M2E12K3HP3 C 5 H 10 O 4 300.000 5000.000 1000.00 1 1.94928000E+01 2.81592000E-02-9.15571000E-06 1.40330000E-09-8.34627000E-14 2 -7.41300000E+04-6.43613000E+01-4.62869000E-01 8.89495000E-02-7.29121000E-05 3 2.57956000E-08-1.59578000E-12-6.91130000E+04 3.68231000E+01 4 !xylEnE C8H9-A1M1M3R5 C 8 H 9 300.000 5000.000 1000.00 1 1.92006320E+01 2.15412210E-02-6.07720450E-06 8.43705380E-10-4.69775080E-14 2 2.40253200E+04-7.72640380E+01-6.09234210E-01 6.26526250E-02-2.97797140E-05 3 1.00320590E-09 2.18237820E-12 3.06945780E+04 2.97070200E+01 4 A1CHO- C 7 H 5 O 1 300.000 5000.000 1000.00 1 2.81608300E+01 3.03247570E-03-3.85835650E-07 3.04087900E-11-1.23424520E-15 2 0.00000000E+00-1.27286870E+02-2.10146260E+00 5.80275730E-02-2.45193950E-05 3 -3.28959860E-09 2.71615130E-12 0.00000000E+00 3.92566450E+01 4 A1M1CH2O C 8 H 9 O 1 300.000 5000.000 1000.00 1 1.82460920E+01 2.71641590E-02-8.41996830E-06 1.25455080E-09-7.35591190E-14 2 9.99937500E+02-7.04360730E+01-6.36627770E+00 8.78569860E-02-5.95085220E-05 3 1.75001030E-08-1.32712820E-12 8.48473630E+03 5.93298150E+01 4 A1M1CH2OH C 8 H 10 O 1 300.000 5000.000 1000.00 1 1.68570790E+01 3.23443110E-02-1.11204770E-05 1.78407880E-09-1.10141430E-13 2 -2.44024340E+04-6.19327700E+01-4.92333940E+00 8.31348670E-02-4.71374040E-05 3 6.51808300E-09 2.13093190E-12-1.76433690E+04 5.36006620E+01 4 A1M1CH2OOH C 8 H 10 O 2 300.000 5000.000 1000.00 1 1.92425980E+01 3.25113160E-02-1.10888810E-05 1.76906660E-09-1.08795890E-13 2 -1.70930450E+04-7.06665190E+01-3.68166180E+00 8.83075520E-02-5.33045130E-05 3 9.05926710E-09 1.91382870E-12-1.02221020E+04 5.00645140E+01 4 A1M1OH3- C 7 H 7 O 1 300.000 5000.000 1000.00 1 8.25869750E+00 3.60331090E-02-1.35157610E-05 2.30648990E-09-1.48718790E-13 2 -1.19109960E+03-1.60832670E+01-3.60511920E+00 7.99243820E-02-6.54644460E-05 3 2.49123250E-08-2.86959430E-12 9.36026490E+02 4.10970920E+01 4 A1M1OHCH2O C 8 H 9 O 2 300.000 5000.000 1000.00 1 1.48925680E+01 3.65162450E-02-1.25521390E-05 2.01452970E-09-1.24459100E-13 2 -1.87465700E+04-4.79996870E+01-5.45673420E+00 9.58360430E-02-7.00058440E-05 3 2.14028760E-08-1.05867790E-12-1.35661740E+04 5.57461470E+01 4 A1M1OHCH2OO C 8 H 9 O 3 300.000 5000.000 1000.00 1 1.72587720E+01 3.66636850E-02-1.24885730E-05 1.98897170E-09-1.22089720E-13 2 -1.95891640E+04-5.73272550E+01-3.89364840E+00 9.87219660E-02-7.10252640E-05 3 1.90931310E-08 3.69340790E-13-1.43279790E+04 5.01743090E+01 4 C5H4O C 5 H 4 O 1 298.000 5000.000 1000.00 1 4.79272420E+00 2.92216800E-02-1.59974860E-05 4.20690490E-09-4.28151790E-13 2 2.28492860E+03-3.01318930E+00-2.39153550E+00 4.73636800E-02-3.07281710E-05 3 7.80315520E-09-2.51457290E-13 4.37401520E+03 3.45943370E+01 4 C5H5 C 5 H 5 298.000 5000.000 1000.00 1 1.08440660E+01 1.53928370E-02-5.56304210E-06 9.01893710E-10-5.41565310E-14 2 2.69005660E+04-3.52549480E+01-9.59037180E-01 3.13968590E-02 2.67237940E-05 3 -6.89418720E-08 3.33018560E-11 3.07291200E+04 2.90728160E+01 4 C5H6 C 5 H 6 298.000 5000.000 1000.00 1 1.06243200E+01 1.77354480E-02-6.23304460E-06 9.73083170E-10-5.55001300E-14 2 1.07721880E+04-3.57734220E+01-2.89789580E+00 4.34847770E-02-3.35110050E-06 3 -3.11037560E-08 1.69124440E-11 1.50847420E+04 3.68947600E+01 4 C6H5O C 6 H 5 O 1 298.000 5000.000 1000.00 1 1.38339840E+01 1.76184030E-02-6.06962570E-06 9.19881730E-10-5.04491810E-14 2 -6.92125490E+02-5.03929900E+01-1.82194330E+00 4.81225100E-02-4.67923020E-06 3 -3.40185940E-08 1.86496370E-11 4.24291800E+03 3.35261990E+01 4 C6H5OH C 6 H 6 O 1 298.000 5000.000 1000.00 1 1.49120730E+01 1.83781350E-02-6.19831280E-06 9.19832210E-10-4.92095650E-14 2 -1.83751990E+04-5.59241030E+01-1.69565390E+00 5.22712990E-02-7.20240500E-06 3 -3.58596030E-08 2.04490730E-11-1.32841210E+04 3.25421600E+01 4 C7H7-A1M1* C 7 H 7 300.000 5000.000 1000.00 1 1.36863430E+01 2.22495350E-02-7.03732390E-06 1.06372130E-09-6.29926610E-14 2 2.87816020E+04-4.86062620E+01-3.54744860E+00 6.11608510E-02-3.16791340E-05 3 1.09499900E-09 2.85284770E-12 3.41826840E+04 4.31107560E+01 4 C7H7O-A1M1O3 C 7 H 7 O 1 300.000 5000.000 1000.00 1 7.32618330E+00 3.57398990E-02-1.30889220E-05 2.19569030E-09-1.39846730E-13 2 -1.70641800E+03-1.04706800E+01-3.60089950E+00 7.23814220E-02-4.82283360E-05 3 9.06832740E-09 2.36844480E-12 3.93222050E+02 4.30211640E+01 4 OHA1CH3-R C 7 H 7 O 1 300.000 5000.000 1000.00 1 6.65370370E+00 3.69330940E-02-1.36814520E-05 2.31391420E-09-1.48238530E-13 2 1.20065940E+04-5.72143550E+00-2.51219010E+00 6.80317280E-02-4.14330530E-05 3 4.35104400E-09 3.58878470E-12 1.36170200E+04 3.87581830E+01 4 C7H8O-A1M1OH3 C 7 H 8 O 1 300.000 5000.000 1000.00 1 5.10226200E+00 4.41360400E-02-1.80760450E-05 3.28251800E-09-2.21211570E-13 2 -1.84283980E+04 1.46706390E+00-3.46551420E+00 7.59825710E-02-5.11145440E-05 3 1.11172350E-08 1.62748480E-12-1.70994750E+04 4.22501370E+01 4 C8H10-A1M1M3 C 8 H 10 300.000 5000.000 1000.00 1 !KINGAS 1.68423610E+01 2.86883250E-02-9.57633260E-06 1.50310900E-09-9.13173620E-14 2 -6.37325780E+03-6.61286620E+01-3.38223170E+00 7.46369140E-02-4.23703900E-05 3 7.59098120E-09 8.66673810E-13 9.48261720E+01 4.17575340E+01 4 C8H10-A1M1M2 C 8 H 10 300.000 5000.000 1000.00 1!burcat 1.38533968E+01 3.30836404E-02-1.18974456E-05 1.92231652E-09-1.15153932E-13 2 -5.17475507E+03-5.00163449E+01 2.96890501E+00 2.10981093E-02 9.87221885E-05 3 -1.46214604E-07 6.02721557E-11-2.13940788E+02 1.61289213E+01 2.22069515E+03 4 C8H10-A1M1M4 C 8 H 10 300.000 5000.000 1000.00 1!burcat 1.44578336E+01 3.30377214E-02-1.19949332E-05 1.95030065E-09-1.17336908E-13 2 -5.40996093E+03-5.58419555E+01 1.26946426E+00 2.55982907E-02 1.00236463E-04 3 -1.54616298E-07 6.48456649E-11 2.36707443E+02 2.25319203E+01 2.36360868E+03 4 C8H10O-A1M1M3OH C 8 H 10 O 1 300.000 5000.000 1000.00 1 2.97772000E+00 5.70970030E-02-2.36588780E-05 4.33090590E-09-2.93486480E-13 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3.16223380E+01 4 C7H15O4-HP2P6 C 7 H 15 O 4 298.000 5000.000 1390.00 1 3.28358300E+01 3.32767280E-02-1.15833280E-05 1.81958640E-09-1.06434420E-13 2 -4.52873000E+04-1.35975710E+02 1.40912480E+00 1.10720830E-01-8.71178070E-05 3 3.63662750E-08-6.28350690E-12-3.46304790E+04 3.16223380E+01 4 C7H15O4-HP3P1 C 7 H 15 O 4 298.000 5000.000 1388.00 1 3.20144350E+01 3.40056000E-02-1.18415860E-05 1.86060350E-09-1.08851010E-13 2 -4.27171860E+04-1.31118240E+02 1.89718000E+00 1.06229800E-01-8.02770220E-05 3 3.23649090E-08-5.45850470E-12-3.22790230E+04 3.02474610E+01 4 C7H15O4-HP3P2 C 7 H 15 O 4 298.000 5000.000 1390.00 1 3.28358300E+01 3.32767280E-02-1.15833280E-05 1.81958640E-09-1.06434420E-13 2 -4.52873000E+04-1.35975710E+02 1.40912480E+00 1.10720830E-01-8.71178070E-05 3 3.63662750E-08-6.28350690E-12-3.46304790E+04 3.16223380E+01 4 C7H15O4-HP3P4 C 7 H 15 O 4 298.000 5000.000 1390.00 1 3.28358300E+01 3.32767280E-02-1.15833280E-05 1.81958640E-09-1.06434420E-13 2 -4.52873000E+04-1.35975710E+02 1.40912480E+00 1.10720830E-01-8.71178070E-05 3 3.63662750E-08-6.28350690E-12-3.46304790E+04 3.16223380E+01 4 C7H15O4-HP3P5 C 7 H 15 O 4 298.000 5000.000 1390.00 1 3.28358300E+01 3.32767280E-02-1.15833280E-05 1.81958640E-09-1.06434420E-13 2 -4.52873000E+04-1.35975710E+02 1.40912480E+00 1.10720830E-01-8.71178070E-05 3 3.63662750E-08-6.28350690E-12-3.46304790E+04 3.16223380E+01 4 C7H15O4-HP3P6 C 7 H 15 O 4 298.000 5000.000 1390.00 1 3.28358300E+01 3.32767280E-02-1.15833280E-05 1.81958640E-09-1.06434420E-13 2 -4.52873000E+04-1.35975710E+02 1.40912480E+00 1.10720830E-01-8.71178070E-05 3 3.63662750E-08-6.28350690E-12-3.46304790E+04 3.16223380E+01 4 C7H15O4-HP3P7 C 7 H 15 O 4 298.000 5000.000 1388.00 1 3.20144350E+01 3.40056000E-02-1.18415860E-05 1.86060350E-09-1.08851010E-13 2 -4.27171860E+04-1.31118240E+02 1.89718000E+00 1.06229800E-01-8.02770220E-05 3 3.23649090E-08-5.45850470E-12-3.22790230E+04 3.02474610E+01 4 C7H15O4-HP4P1 C 7 H 15 O 4 298.000 5000.000 1388.00 1 3.20144350E+01 3.40056000E-02-1.18415860E-05 1.86060350E-09-1.08851010E-13 2 -4.27171860E+04-1.31118240E+02 1.89718000E+00 1.06229800E-01-8.02770220E-05 3 3.23649090E-08-5.45850470E-12-3.22790230E+04 3.02474610E+01 4 C7H15O4-HP4P2 C 7 H 15 O 4 298.000 5000.000 1390.00 1 3.28358300E+01 3.32767280E-02-1.15833280E-05 1.81958640E-09-1.06434420E-13 2 -4.52873000E+04-1.35975710E+02 1.40912480E+00 1.10720830E-01-8.71178070E-05 3 3.63662750E-08-6.28350690E-12-3.46304790E+04 3.16223380E+01 4 C7H15O4-HP4P3 C 7 H 15 O 4 298.000 5000.000 1390.00 1 3.28358300E+01 3.32767280E-02-1.15833280E-05 1.81958640E-09-1.06434420E-13 2 -4.52873000E+04-1.35975710E+02 1.40912480E+00 1.10720830E-01-8.71178070E-05 3 3.63662750E-08-6.28350690E-12-3.46304790E+04 3.16223380E+01 4 C7H15O-O1 C 7 H 15 O 1 298.000 5000.000 1391.00 1 2.36489940E+01 3.38195860E-02-1.15717690E-05 1.79692110E-09-1.04265760E-13 2 -2.65280210E+04-9.48882290E+01-4.59189930E-01 8.74464650E-02-5.69015130E-05 3 1.93195910E-08-2.68753460E-12-1.78233110E+04 3.56475170E+01 4 C7H15O-O2 C 7 H 15 O 1 298.000 5000.000 1395.00 1 2.43070970E+01 3.31267820E-02-1.13034020E-05 1.75198880E-09-1.01526940E-13 2 -2.88623480E+04-9.87360860E+01-1.09087920E+00 9.23217020E-02-6.44477840E-05 3 2.36808470E-08-3.61067570E-12-1.99926670E+04 3.77738320E+01 4 C7H15O-O3 C 7 H 15 O 1 298.000 5000.000 1395.00 1 2.43070970E+01 3.31267820E-02-1.13034020E-05 1.75198880E-09-1.01526940E-13 2 -2.88623480E+04-9.87360860E+01-1.09087920E+00 9.23217020E-02-6.44477840E-05 3 2.36808470E-08-3.61067570E-12-1.99926670E+04 3.77738320E+01 4 C7H15O-O4 C 7 H 15 O 1 298.000 5000.000 1395.00 1 2.43070970E+01 3.31267820E-02-1.13034020E-05 1.75198880E-09-1.01526940E-13 2 -2.88623480E+04-9.94255680E+01-1.09087920E+00 9.23217020E-02-6.44477840E-05 3 2.36808470E-08-3.61067570E-12-1.99926670E+04 3.70843510E+01 4 C7H15-R1 C 7 H 15 298.000 5000.000 1390.00 1 2.17940710E+01 3.26280240E-02-1.11138240E-05 1.72067150E-09-9.96367000E-14 2 -9.20938220E+03-8.64954310E+01-4.99570410E-01 8.08826470E-02-5.00532750E-05 3 1.56549310E-08-1.96616230E-12-1.04590220E+03 3.46564010E+01 4 C7H15-R2 C 7 H 15 298.000 5000.000 1382.00 1 2.16368840E+01 3.23324800E-02-1.09273810E-05 1.68357060E-09-9.71774090E-14 2 -1.05873620E+04-8.52209650E+01-3.79155770E-02 7.56726570E-02-4.07473630E-05 3 9.32678940E-09-4.92360750E-13-2.35605300E+03 3.37321510E+01 4 C7H15-R3 C 7 H 15 298.000 5000.000 1382.00 1 2.16368840E+01 3.23324800E-02-1.09273810E-05 1.68357060E-09-9.71774090E-14 2 -1.05873620E+04-8.52209650E+01-3.79155770E-02 7.56726570E-02-4.07473630E-05 3 9.32678940E-09-4.92360750E-13-2.35605300E+03 3.37321510E+01 4 C7H15-R4 C 7 H 15 298.000 5000.000 1382.00 1 2.16368840E+01 3.23324800E-02-1.09273810E-05 1.68357060E-09-9.71774090E-14 2 -1.05873620E+04-8.59104470E+01-3.79155770E-02 7.56726570E-02-4.07473630E-05 3 9.32678940E-09-4.92360750E-13-2.35605300E+03 3.30426690E+01 4 C7H16O2-HP1 C 7 H 16 O 2 298.000 5000.000 1391.00 1 2.73495730E+01 3.52545290E-02-1.21399640E-05 1.89323260E-09-1.10181890E-13 2 -4.68079340E+04-1.11768750E+02 1.50495380E+00 9.18579070E-02-5.89020050E-05 3 1.93151330E-08-2.59456020E-12-3.73847360E+04 2.84884190E+01 4 C7H16O2-HP2 C 7 H 16 O 2 298.000 5000.000 1393.00 1 2.77098160E+01 3.48487880E-02-1.19777000E-05 1.86556340E-09-1.08475520E-13 2 -4.86088480E+04-1.14402220E+02 6.29165040E-01 9.70053640E-02-6.68336690E-05 3 2.41186250E-08-3.61669840E-12-3.90326610E+04 3.15310040E+01 4 C7H16O2-HP3 C 7 H 16 O 2 298.000 5000.000 1393.00 1 2.77098160E+01 3.48487880E-02-1.19777000E-05 1.86556340E-09-1.08475520E-13 2 -4.86088480E+04-1.14402220E+02 6.29165040E-01 9.70053640E-02-6.68336690E-05 3 2.41186250E-08-3.61669840E-12-3.90326610E+04 3.15310040E+01 4 C7H16O2-HP4 C 7 H 16 O 2 298.000 5000.000 1393.00 1 2.77098160E+01 3.48487880E-02-1.19777000E-05 1.86556340E-09-1.08475520E-13 2 -4.86088480E+04-1.15091700E+02 6.29165040E-01 9.70053640E-02-6.68336690E-05 3 2.41186250E-08-3.61669840E-12-3.90326610E+04 3.08415230E+01 4 C4H7O-R1K1 C 4 H 7 O 1 298.000 5000.000 1380.00 1 1.30026330E+01 1.63104880E-02-5.57642900E-06 8.65670630E-10-5.02255670E-14 2 -1.25523380E+04-4.02608520E+01 2.67256830E+00 3.71198820E-02-2.06862860E-05 3 5.48873890E-09-5.35864180E-13-8.58050890E+03 1.64848950E+01 4 C6H11O-R1K3 C 6 H 11 O 1 298.000 5000.000 1380.00 1 1.92391150E+01 2.51659150E-02-8.57508080E-06 1.32847260E-09-7.69774810E-14 2 -1.85404890E+04-7.00617030E+01 2.08958700E+00 6.24878110E-02-3.97257080E-05 3 1.33752940E-08-1.92193790E-12-1.21992560E+04 2.32035210E+01 4 C5H10O-Al1 C 5 H 10 O 1 298.000 5000.000 1381.00 1 1.67965160E+01 2.25684520E-02-7.67631590E-06 1.18769370E-09-6.87545550E-14 2 -3.56826080E+04-6.09063310E+01 1.59663470E+00 5.43541420E-02-3.21020650E-05 3 9.35773560E-09-1.06688930E-12-2.99841030E+04 2.21281500E+01 4 C5H9O-R1K1 C 5 H 9 O 1 298.000 5000.000 1382.00 1 1.61782940E+01 2.07991920E-02-7.11787890E-06 1.10559970E-09-6.41697190E-14 2 -1.66537750E+04-5.58943580E+01 2.43530240E+00 4.93682380E-02-2.89883080E-05 3 8.42863810E-09-9.68287170E-13-1.14675540E+04 1.92695880E+01 4 C6H12O-Al1 C 6 H 12 O 1 298.000 5000.000 1384.00 1 1.98891040E+01 2.71869340E-02-9.27391510E-06 1.43744160E-09-8.33090760E-14 2 -3.97523440E+04-7.60741670E+01 1.37517190E+00 6.65669690E-02-4.04423050E-05 3 1.23836270E-08-1.52905860E-12-3.28740990E+04 2.48343930E+01 4 C6H11O-R1K1 C 6 H 11 O 1 298.000 5000.000 1383.00 1 1.94783810E+01 2.50466030E-02-8.54861350E-06 1.32557940E-09-7.68503300E-14 2 -2.07923940E+04-7.21995580E+01 2.14479070E+00 6.17863560E-02-3.74134690E-05 3 1.13283800E-08-1.36917700E-12-1.43451170E+04 2.23128040E+01 4 N-C7H16 C 7 H 16 298.000 5000.000 1391.00 1 2.22148970E+01 3.47675750E-02-1.18407130E-05 1.83298480E-09-1.06130270E-13 2 -3.42760080E+04-9.23040200E+01-1.26836190E+00 8.54355820E-02-5.25346790E-05 3 1.62945720E-08-2.02394930E-12-2.56586570E+04 3.53732910E+01 4 C6H10-13 C 6 H 10. 0. 0.G 200.000 6000.000 1000.00 1!burcat 1.22036500E+01 2.83718594E-02-1.01536016E-05 1.62760437E-09-9.68053329E-14 2 9.92055464E+02-3.55142375E+01 4.33043903E+00 2.50924406E-02 5.32462166E-05 3 -8.82977395E-08 3.75813502E-11 4.31740800E+03 1.10070626E+01 7.03748507E+03 4 C5H7-R1D2D4 C 5 H 7 G100.000 5000.000 1000.00 1 ! C5H7-D1D4R3 ! CH2=CH-C*H-CH=CH2 7.93525568E+00 2.66282321E-02-1.11602546E-05 2.14204845E-09-1.54091113E-13 2 ! 1.58075481E+04-1.68997832E+01 2.45821743E+00 2.59306543E-02 2.37947083E-05 3 -4.37669910E-08 1.69746014E-11 1.80332423E+04 1.51751931E+01 4 C5H7-R1D3MD2 C 5 H 7 G100.000 5000.000 1000.00 1 !C5H7-D1D3MR2 = C5H7-2 8.70163085E+00 2.53172521E-02-1.03926594E-05 1.97697300E-09-1.41698167E-13 2 1.86852308E+04-1.89750355E+01 2.31213683E+00 2.89336318E-02 1.70951656E-05 3 -3.82898400E-08 1.54104042E-11 2.10602094E+04 1.73359788E+01 4 C5H7-R1D2-D3Me2 C 5 H 7 G100.000 5000.000 1000.00 1 !C5H7-D2D3MR2 = C5H7-1 7.59740867E+00 2.75903336E-02-1.17784459E-05 2.24806016E-09-1.59996006E-13 2 2.01544602E+04-1.25554939E+01 2.27093652E+00 3.34151206E-02 2.70602596E-06 3 -2.28893560E-08 9.99463343E-12 2.19938097E+04 1.70119306E+01 4 C7H12 C 7 H 12 300.000 5000.000 1395.00 1 !fun_11oct2011 0.20782426E+02 0.26167813E-01-0.85377567E-05 0.12896073E-08-0.73571933E-13 2 -0.58382760E+04-0.83711185E+02-0.30661548E+01 0.87041514E-01-0.69178236E-04 3 0.29138267E-07-0.50017250E-11 0.19144507E+04 0.42518615E+02 4 !--------------------------------------------------------------------------------- !low tEmp propanE thErmodata !--------------------------------------------------------------------------------- !TakEn from curran C3H7O2-R1HP3 0 C 3 H 7 O 2 0 G 300.000 5000.000 1384.00 1 1.46881564E+01 1.49941200E-02-5.24056505E-06 8.25462711E-10-4.83758952E-14 2 -4.77342863E+03-4.77984492E+01 1.88331465E+00 4.40156051E-02-3.07858462E-05 3 1.13214862E-08-1.75323184E-12-1.68779168E+02 2.14040621E+01 4 C3H7O2-R1HP1 7/19/ 0 C 3 H 7 O 2 0 G 300.000 5000.000 1402.00 1 1.24605763E+01 1.58889526E-02-5.32742106E-06 8.15818791E-10-4.68723250E-14 2 -4.20305196E+03-3.23858947E+01 2.87774562E+00 3.74166999E-02-2.36058063E-05 3 7.79930860E-09-1.06042562E-12-7.82368119E+02 1.93941340E+01 4 C3H7O2-R1HP2 0 THERMC 3 H 7 O 2 0 G 300.000 5000.000 1407.00 1 1.42163221E+01 1.43382450E-02-4.78004477E-06 7.29133134E-10-4.17761973E-14 2 -5.67381620E+03-4.35770997E+01 2.09193950E+00 4.69220394E-02-3.90280831E-05 3 1.72381453E-08-3.07968979E-12-1.89377918E+03 2.00178282E+01 4 C3H6OOH2-2 7/19/ 0 THERMC 3 H 7 O 2 0 G 300.000 5000.000 1407.00 1 1.42163221E+01 1.43382450E-02-4.78004477E-06 7.29133134E-10-4.17761973E-14 2 -5.67381620E+03-4.35770997E+01 2.09193950E+00 4.69220394E-02-3.90280831E-05 3 1.72381453E-08-3.07968979E-12-1.89377918E+03 2.00178282E+01 4 C3H7O4-OO2HP1 C 3 H 7 O 4 0 G 300.000 5000.000 1386.00 1 1.91759159E+01 1.59857013E-02-5.61306378E-06 8.86880495E-10-5.20877040E-14 2 -2.64412115E+04-6.77512936E+01 2.65196584E+00 5.74638149E-02-4.72190867E-05 3 2.05591557E-08-3.68787387E-12-2.08829371E+04 2.01547955E+01 4 C3H7O4-OO1HP3 /19/ 0 TRMC 3 H 7 O 4 0 G 300.000 5000.000 1382.00 1 1.85916698E+01 1.65328553E-02-5.81343626E-06 9.19396939E-10-5.40320702E-14 2 -2.39598698E+04-6.42544402E+01 3.14864588E+00 5.33542571E-02-4.08330611E-05 3 1.67542220E-08-2.89288326E-12-1.85473645E+04 1.86305431E+01 4 C3H7O4-OO1HP2 0 TRMC 3 H 7 O 4 0 G 300.000 5000.000 1386.00 1 1.91759159E+01 1.59857013E-02-5.61306378E-06 8.86880495E-10-5.20877040E-14 2 -2.64412115E+04-6.77512936E+01 2.65196584E+00 5.74638149E-02-4.72190867E-05 3 2.05591557E-08-3.68787387E-12-2.08829371E+04 2.01547955E+01 4 C3H6O-E13 1/22/95 C 3 H 6 O 1 0 G 300.000 5000.000 2035.00 1 1.02363953E+01 1.50514705E-02-5.63636534E-06 9.32463455E-10-5.66102441E-14 2 -1.46212029E+04-3.36724732E+01-2.75717996E+00 4.26371602E-02-2.56831231E-05 3 6.62981208E-09-5.31193325E-13-1.00990375E+04 3.67181804E+01 4 C3H6O-E12 1/22/95 C 3 H 6 O 1 0 G 300.000 5000.000 1379.00 1 1.19825289E+01 1.23964696E-02-4.39113813E-06 6.97911182E-10-4.11585127E-14 2 -1.69739189E+04-4.22894035E+01-1.21988153E+00 4.28578772E-02-3.17530249E-05 3 1.21763736E-08-1.94154303E-12-1.22953761E+04 2.88467826E+01 4 CH3COCH2OOH /19/ 0 THERMC 3 H 6 O 3 0 G 300.000 5000.000 1388.00 1 1.70756225E+01 1.31013491E-02-4.61949408E-06 7.31991329E-10-4.30788679E-14 2 -4.17008637E+04-5.95778952E+01 1.10507238E+00 5.27396706E-02-4.31805774E-05 3 1.81618292E-08-3.10535568E-12-3.63627536E+04 2.54111636E+01 4 C3H6O3-Al1HP3 0 THERMC 3 H 6 O 3 0 G 300.000 5000.000 1379.00 1 1.58927479E+01 1.40990923E-02-4.96118851E-06 7.84992198E-10-4.61488928E-14 2 -3.93774829E+04-5.26049341E+01 3.55241022E+00 4.18720270E-02-2.94550370E-05 3 1.09982900E-08-1.75045977E-12-3.48902671E+04 1.42082894E+01 4 C3H6O3-K2HP1 0 THERMC 3 H 6 O 3 0 G 300.000 5000.000 1371.00 1 1.56377776E+01 1.44059342E-02-5.08808082E-06 8.07076119E-10-4.75295650E-14 2 -4.30657975E+04-5.13105869E+01 4.55686367E+00 3.57076837E-02-1.94712054E-05 3 4.70695431E-09-3.69753807E-13-3.86710975E+04 9.97761694E+00 4 C3H7O4-R1HP2HP3 THRMC 3 H 7 O 4 0 G 300.000 5000.000 1386.00 1 2.12378169E+01 1.39519596E-02-4.94539222E-06 7.86381389E-10-4.63925564E-14 2 -1.92864584E+04-7.69636561E+01 2.55619708E+00 6.13504487E-02-5.23205391E-05 3 2.28208029E-08-4.02231508E-12-1.31353414E+04 2.21043799E+01 4 C3H7O4-R2HP1HP3 THRMC 3 H 7 O 4 0 G 300.000 5000.000 1379.00 1 2.02817964E+01 1.48155431E-02-5.25503386E-06 8.35963453E-10-4.93308915E-14 2 -1.80085066E+04-7.22688262E+01 4.12253742E+00 5.19553611E-02-3.83733727E-05 3 1.45851637E-08-2.29820536E-12-1.22759164E+04 1.48367359E+01 4 C3H6O2-HP1D2 THERMC 3 H 6 O 2 0 G 300.000 5000.000 1394.00 1 1.36837693E+01 1.33968049E-02-4.61533631E-06 7.19988958E-10-4.19109988E-14 2 -1.33165248E+04-4.31904193E+01 2.43934647E+00 4.02070638E-02-2.95322679E-05 3 1.14715600E-08-1.85170511E-12-9.43679906E+03 1.70549969E+01 4 C2H4O2-HP1D1 8/ 8 THERMC 2 H 4 O 2 0 G 300.000 5000.000 1397.00 1 1.15749951E+01 8.09909174E-03-2.81808668E-06 4.42697954E-10-2.58998042E-14 2 -8.84852664E+03-3.43859117E+01 1.35644398E+00 3.37002447E-02-2.75988500E-05 3 1.14222854E-08-1.89488886E-12-5.49996692E+03 1.98354466E+01 4 C5H9-R3D1 C 5 H 9 G100.000 5000.000 1000.00 1 ! C5H9-D1R3 ! 1-Penten-3-yl 7.13889082E+00 3.42366318E-02-1.46166345E-05 2.81425484E-09-2.02122389E-13 2 3.56345820E+03-9.61820458E+00 2.36188822E+00 2.78200088E-02 3.32952500E-05 3 -5.46516349E-08 2.05455084E-11 5.79509039E+03 1.98092300E+01 4 C5H9-R4D1 C 5 H 9 G100.000 5000.000 1000.00 1 ! C5H9-D1R4 ! 1-Penten-4-yl 6.68167573E+00 3.49788612E-02-1.50268144E-05 2.88987163E-09-2.06962168E-13 2 7.05349451E+03-5.54703306E+00 2.35912266E+00 2.91053385E-02 2.85290721E-05 3 -4.93111210E-08 1.86342197E-11 9.07619187E+03 2.10977206E+01 4 C5H9-R1D4 C 5 H 9 G100.000 5000.000 1000.00 1 ! C5H9-D1R5 ! 1-Penten-5-yl 7.40524417E+00 3.36202153E-02-1.42193170E-05 2.72769415E-09-1.95633647E-13 2 1.00228184E+04-1.10916020E+01 2.32219885E+00 2.84236441E-02 3.18686683E-05 3 -5.35263818E-08 2.02500734E-11 1.23158651E+04 1.98133415E+01 4 C5H9-R2D3 C 5 H 9 G100.000 5000.000 1000.00 1 ! C5H9-D2R4 ! 2-Penten-4-yl 6.06272926E+00 3.63998748E-02-1.59341763E-05 3.07779028E-09-2.20370116E-13 2 1.00355439E+03-4.74750890E+00 2.37609243E+00 3.03017189E-02 2.44801123E-05 3 -4.47097719E-08 1.69376962E-11 2.78311691E+03 1.82495585E+01 4 C5H9-R1D3 C 5 H 9 G100.000 5000.000 1000.00 1 ! C5H9-D2R5 ! 2-Pentene-5-yl 6.38721391E+00 3.57280539E-02-1.55142499E-05 2.98557948E-09-2.13376645E-13 2 8.37158098E+03-4.98206453E+00 2.31341988E+00 3.15620637E-02 2.14264847E-05 3 -4.21027432E-08 1.61739956E-11 1.02093981E+04 1.97869284E+01 4 C2H4CHO A11/04C 3 H 5 O 1 0 G 200.000 6000.000 1000.00 1 8.15052559E+00 1.42542561E-02-5.05387276E-06 8.08732845E-10-4.81184188E-14 2 8.72987262E+03-1.69520239E+01 3.53458477E+00 8.02398508E-03 4.85256807E-05 3 -7.23549959E-08 3.03822687E-11 1.08059525E+04 1.11545728E+01 1.25165081E+04 4 CH2COCH3 A10/04C 3 H 5 O 1 0 G 200.000 6000.000 1000.00 1 7.54410697E+00 1.43443222E-02-5.08381081E-06 8.13200521E-10-4.83673315E-14 2 -7.48672286E+03-1.14792587E+01 4.70187196E+00 5.51653762E-03 4.27505858E-05 3 -5.94680816E-08 2.40685378E-11-5.92845491E+03 7.12932590E+00-4.00985747E+03 4 C5H10O-E12 C 5 H 10 O 1 0 G 300.000 5000.000 1382.00 1 !from n-hEptanE mEChanism 1.83450823E+01 2.15894287E-02-7.59914917E-06 1.20265688E-09-7.07149348E-14 2 -2.52918816E+04-7.38748127E+01-2.50915891E+00 7.02820905E-02-5.23078154E-05 3 2.05330738E-08-3.37999472E-12-1.79263879E+04 3.83402738E+01 4 C5H10O-E13 C 5 H 10 O 1 0 G 300.000 5000.000 1370.00 1 !from n-hEptanE mEChanism 1.85051134E+01 2.17909650E-02-7.74803799E-06 1.23453810E-09-7.29327086E-14 2 -2.62151881E+04-7.74524221E+01-2.70067147E+00 6.51234466E-02-3.97863209E-05 3 1.12983558E-08-1.18141056E-12-1.81611984E+04 3.87589334E+01 4 C5H10O-E14 C 5 H 10 O 1 0 G 300.000 5000.000 1371.00 1 !from n-hEptanE mEChanism 1.77074517E+01 2.24725523E-02-7.98404192E-06 1.27146816E-09-7.50866945E-14 2 -3.63066445E+04-7.27392560E+01-3.94205066E+00 6.68440102E-02-4.09940878E-05 3 1.17684771E-08-1.26029870E-12-2.80943137E+04 4.58617150E+01 4 C5H10O-E15 C 5 H 10 O 1 0 G 300.000 5000.000 1457.00 1 !from n-hEptanE mEChanism 2.13684109E+01 1.97321411E-02-7.12842160E-06 1.14789888E-09-6.83162787E-14 2 -3.89834904E+04-1.00032176E+02-3.02904503E+00 6.01320166E-02-2.12072490E-05 3 -4.91313274E-09 3.07577547E-12-2.91028862E+04 3.64698785E+01 4 C5H10O-E23 C 5 H 10 O 1 0 G 300.000 5000.000 1385.00 1 !from n-hEptanE mEChanism 1.89379846E+01 2.10434849E-02-7.40107577E-06 1.17069402E-09-6.88106356E-14 2 -2.76228814E+04-7.74017673E+01-3.03891874E+00 7.46406721E-02-5.91275018E-05 3 2.46307903E-08-4.24312686E-12-2.01088998E+04 4.00106761E+01 4 C5H10O-E24 C 5 H 10 O 1 0 G 300.000 5000.000 1376.00 1 !from n-hEptanE mEChanism 1.91186278E+01 2.12169126E-02-7.53764833E-06 1.20035780E-09-7.08866585E-14 2 -2.85216189E+04-8.03408390E+01-3.50702064E+00 7.13707278E-02-4.99483546E-05 3 1.76515898E-08-2.56653255E-12-2.03198734E+04 4.22612571E+01 4 C5H10O-E25 C 5 H 10 O 1 0 G 300.000 5000.000 1376.00 1 !calculatEd with fun 0.29317027E+02 0.42023139E-01-0.14372523E-04 0.22313587E-08-0.12945998E-12 2 -0.55451576E+05-0.12933347E+03-0.69937261E+01 0.12710631E+00-0.90346203E-04 3 0.32990636E-07-0.48931324E-11-0.42924601E+05 0.65488212E+02 4 C5H10OOH-HP1R2 C 5 H 11 O 2 0 G 300.000 5000.000 1379.00 1 !from n-hEptanE mEchanism 2.09225281E+01 2.34863057E-02-8.03644420E-06 1.24880724E-09-7.25227776E-14 2 -1.43245680E+04-7.79152904E+01 1.66304681E+00 6.42511734E-02-3.94124754E-05 3 1.15348101E-08-1.25128422E-12-7.22288006E+03 2.70063739E+01 4 C5H10OOH-HP1R3 C 5 H 11 O 2 0 G 300.000 5000.000 1379.00 1 !from n-hEptanE mEchanism 2.09225281E+01 2.34863057E-02-8.03644420E-06 1.24880724E-09-7.25227776E-14 2 -1.43245680E+04-7.79152904E+01 1.66304681E+00 6.42511734E-02-3.94124754E-05 3 1.15348101E-08-1.25128422E-12-7.22288006E+03 2.70063739E+01 4 C5H10OOH-HP1R4 C 5 H 11 O 2 0 G 300.000 5000.000 1379.00 1 !from n-hEptanE mEchanism 2.09225281E+01 2.34863057E-02-8.03644420E-06 1.24880724E-09-7.25227776E-14 2 -1.43245680E+04-7.79152904E+01 1.66304681E+00 6.42511734E-02-3.94124754E-05 3 1.15348101E-08-1.25128422E-12-7.22288006E+03 2.70063739E+01 4 C5H10OOH-HP1R5 C 5 H 11 O 2 0 G 300.000 5000.000 1387.00 1 !from n-hEptanE mEchanism 2.10114488E+01 2.40561226E-02-8.36616955E-06 1.31339875E-09-7.67917194E-14 2 -1.29757849E+04-7.89329903E+01 1.26957212E+00 6.92172253E-02-4.85626715E-05 3 1.80144791E-08-2.81415382E-12-5.92384799E+03 2.76017751E+01 4 C5H10OOH-HP2R1 C 5 H 11 O 2 0 G 300.000 5000.000 1390.00 1 !from n-hEptanE mEchanism 2.17441074E+01 2.33958311E-02-8.13002591E-06 1.27566943E-09-7.45598238E-14 2 -1.55260698E+04-8.33092449E+01 5.18861756E-01 7.44934918E-02-5.64622871E-05 3 2.26488673E-08-3.77612026E-12-8.22372586E+03 3.02858118E+01 4 C5H10OOH-HP2R3 C 5 H 11 O 2 0 G 300.000 5000.000 1388.00 1 !from n-hEptanE mEchanism 2.10899451E+01 2.37168023E-02-8.19006128E-06 1.27986065E-09-7.45974063E-14 2 -1.66702092E+04-7.91383677E+01 1.27092209E+00 6.82958985E-02-4.63421243E-05 3 1.61403755E-08-2.30884220E-12-9.58339948E+03 2.79668173E+01 4 C5H10OOH-HP2R4 C 5 H 11 O 2 0 G 300.000 5000.000 1388.00 1 !from n-hEptanE mEchanism 2.10899451E+01 2.37168023E-02-8.19006128E-06 1.27986065E-09-7.45974063E-14 2 -1.66702092E+04-7.91383677E+01 1.27092209E+00 6.82958985E-02-4.63421243E-05 3 1.61403755E-08-2.30884220E-12-9.58339948E+03 2.79668173E+01 4 C5H10OOH-HP2R5 C 5 H 11 O 2 0 G 300.000 5000.000 1390.00 1 !from n-hEptanE mEchanism 2.17441074E+01 2.33958311E-02-8.13002591E-06 1.27566943E-09-7.45598238E-14 2 -1.55260698E+04-8.33092449E+01 5.18861756E-01 7.44934918E-02-5.64622871E-05 3 2.26488673E-08-3.77612026E-12-8.22372586E+03 3.02858118E+01 4 C5H10OOH-HP3R2 C 5 H 11 O 2 0 G 300.000 5000.000 1388.00 1 !from n-hEptanE mEchanism 2.10899451E+01 2.37168023E-02-8.19006128E-06 1.27986065E-09-7.45974063E-14 2 -1.66702092E+04-7.91383677E+01 1.27092209E+00 6.82958985E-02-4.63421243E-05 3 1.61403755E-08-2.30884220E-12-9.58339948E+03 2.79668173E+01 4 C5H10OOH-HP3R1 C 5 H 11 O 2 0 G 300.000 5000.000 1390.00 1 !from n-hEptanE mEchanism 2.17441074E+01 2.33958311E-02-8.13002591E-06 1.27566943E-09-7.45598238E-14 2 -1.55260698E+04-8.33092449E+01 5.18861756E-01 7.44934918E-02-5.64622871E-05 3 2.26488673E-08-3.77612026E-12-8.22372586E+03 3.02858118E+01 4 C5H10O3-HP2K1 C 5 H 10 O 3 0 G 300.000 5000.000 1389.00 1 !kEtohydropEroxidEs from llnl n-octanE to nhExadEcanE mEchanism 2.34427049E+01 2.21540692E-02-7.74817880E-06 1.22107095E-09-7.15883644E-14 2 -4.99350593E+04-9.09970812E+01 5.64845658E-01 7.74889690E-02-6.00818427E-05 3 2.42432817E-08-4.02329880E-12-4.21262314E+04 3.12910774E+01 4 C5H10O3-HP3K1 C 5 H 10 O 3 0 G 300.000 5000.000 1390.00 1 2.22507141E+01 2.25682036E-02-7.75716278E-06 1.20841089E-09-7.02784265E-14 2 -4.99523318E+04-8.38441003E+01 3.41276138E+00 6.64703687E-02-4.73015922E-05 3 1.76547632E-08-2.73588837E-12-4.33611331E+04 1.74299711E+01 4 C5H10O3-HP2K5 C 5 H 10 O 3 0 G 300.000 5000.000 1390.00 1 2.22507141E+01 2.25682036E-02-7.75716278E-06 1.20841089E-09-7.02784265E-14 2 -4.99523318E+04-8.38441003E+01 3.41276138E+00 6.64703687E-02-4.73015922E-05 3 1.76547632E-08-2.73588837E-12-4.33611331E+04 1.74299711E+01 4 C5H10O3-HP1K5 C 5 H 10 O 3 0 G 300.000 5000.000 1385.00 1 2.18923836E+01 2.29785889E-02-7.92228974E-06 1.23664860E-09-7.20225245E-14 2 -4.77440532E+04-8.05723141E+01 4.29235352E+00 6.13348766E-02-3.93989990E-05 3 1.28744810E-08-1.71975063E-12-4.13070104E+04 1.50124672E+01 4 C5H10O3-HP1K2 C 5 H 10 O 3 0 G 300.000 5000.000 1379.00 1 2.17534680E+01 2.36666119E-02-8.28610759E-06 1.30663620E-09-7.66324076E-14 2 -5.12815467E+04-8.09340957E+01 4.56687437E+00 6.01978739E-02-3.82935508E-05 3 1.29220662E-08-1.89791227E-12-4.47703435E+04 1.29580830E+01 4 C5H10O3-HP3K2 C 5 H 10 O 3 0 G 300.000 5000.000 1387.00 1 2.31409808E+01 2.24801534E-02-7.87662916E-06 1.24282516E-09-7.29252729E-14 2 -5.36784029E+04-9.00538236E+01 1.09304151E-01 7.75997760E-02-5.94124810E-05 3 2.36744270E-08-3.89094338E-12-4.57495597E+04 3.32799795E+01 4 C5H10O3-HP2K4 C 5 H 10 O 3 0 G 300.000 5000.000 1388.00 1 2.18705213E+01 2.30906605E-02-7.98079577E-06 1.24778184E-09-7.27496692E-14 2 -5.36851235E+04-8.25067692E+01 3.06610104E+00 6.61154090E-02-4.59935288E-05 3 1.67826985E-08-2.55739806E-12-4.70012879E+04 1.89115800E+01 4 C5H10O3-HP1K4 C 5 H 10 O 3 0 G 300.000 5000.000 1384.00 1 2.15222391E+01 2.34838787E-02-8.13830214E-06 1.27466935E-09-7.44091473E-14 2 -5.14803657E+04-7.92854346E+01 3.94521860E+00 6.09776240E-02-3.80769631E-05 3 1.19856646E-08-1.53608989E-12-4.49470146E+04 1.65020131E+01 4 C5H10O3-HP1K3 C 5 H 10 O 3 0 G 300.000 5000.000 1384.00 1 2.13745243E+01 2.36083197E-02-8.17992391E-06 1.28094334E-09-7.47626714E-14 2 -5.15035297E+04-7.80907656E+01 4.32175190E+00 6.15922098E-02-4.11876417E-05 3 1.47888270E-08-2.28282203E-12-4.52605745E+04 1.43789984E+01 4 C5H10O3-HP2K3 C 5 H 10 O 3 0 G 300.000 5000.000 1387.00 1 2.29536744E+01 2.26192649E-02-7.91922638E-06 1.24883440E-09-7.32467701E-14 2 -5.36792159E+04-8.86117968E+01 7.24497110E-01 7.71622935E-02-6.10369902E-05 3 2.55909432E-08-4.44696298E-12-4.60989830E+04 3.00522534E+01 4 C5H11 pEntyl n10/84C 5 H 11 0. 0.G 200.000 6000.000 71.14084 1 1.13174245E+01 2.96389697E-02-1.08646942E-05 1.78411592E-09-1.07914240E-13 2 -2.39944362E+02-3.11204282E+01 7.17404710E+00 3.80923329E-03 1.04379542E-04 3 -1.39634688E-07 5.60397678E-11 2.52872058E+03-1.18869179E+00 5.50964519E+03 4 C5H11O-O1 C 5 H 11 O 1 0 G 300.000 5000.000 1391.00 1 !from n-HEptanE mEChanism Curran. 1.70047747E+01 2.50983038E-02-8.57883502E-06 1.33127565E-09-7.72119840E-14 2 -1.83166706E+04-6.22689673E+01-9.85835506E-01 6.52075686E-02-4.25705013E-05 3 1.44327831E-08-2.02530265E-12-1.18330549E+04 3.51054202E+01 4 C5H11O-O2 C 5 H 11 O 1 0 G 300.000 5000.000 1395.00 1 !from n-hEptanE mEChanism 1.74554592E+01 2.48491858E-02-8.52055772E-06 1.32490832E-09-7.69469515E-14 2 -2.06173439E+04-6.50485639E+01-1.32704535E+00 6.88299185E-02-4.85340693E-05 3 1.82085756E-08-2.85945035E-12-1.40460009E+04 3.58857833E+01 4 C5H11O-O3 C 5 H 11 O 1 0 G 300.000 5000.000 1395.00 1 !from n-hEptanE mEChanism 1.74554592E+01 2.48491858E-02-8.52055772E-06 1.32490832E-09-7.69469515E-14 2 -2.06173439E+04-6.57380456E+01-1.32704535E+00 6.88299185E-02-4.85340693E-05 3 1.82085756E-08-2.85945035E-12-1.40460009E+04 3.51963017E+01 4 C5H11O2-P1 C 5 H 11 O 2 0 G 300.000 5000.000 1386.00 1 !from n-hEptanE mEChanism 1.89702536E+01 2.60355552E-02-9.00706834E-06 1.40888868E-09-8.21618381E-14 2 -2.01253683E+04-6.97477616E+01 1.39788038E+00 6.52788893E-02-4.34224032E-05 3 1.57151743E-08-2.46631324E-12-1.36791222E+04 2.55411824E+01 4 C5H11O2-P2 C 5 H 11 O 2 0 G 300.000 5000.000 1389.00 1 !from n-hEptanE mEChanism 1.96655539E+01 2.53946113E-02-8.77477373E-06 1.37145913E-09-7.99350015E-14 2 -2.26521255E+04-7.38934310E+01 7.10786402E-01 7.03521821E-02-5.11565299E-05 3 2.03005197E-08-3.42470585E-12-1.59903126E+04 2.79113132E+01 4 C5H11O2-P3 C 5 H 11 O 2 0 G 300.000 5000.000 1389.00 1 !from n-hEptanE mEChanism 1.96655539E+01 2.53946113E-02-8.77477373E-06 1.37145913E-09-7.99350015E-14 2 -2.26521255E+04-7.38934310E+01 7.10786402E-01 7.03521821E-02-5.11565299E-05 3 2.03005197E-08-3.42470585E-12-1.59903126E+04 2.79113132E+01 4 C5H11O2H-HP1 T03/10C 5 H 12 O 2 0.G 200.000 6000.000 104.14758 1 !calculatEd with fun 0.33281688E+02 0.44290666E-01-0.15176927E-04 0.23589921E-08-0.13696784E-12 2 -0.54220231E+05-0.13888491E+03 0.24820667E+01 0.11004421E+00-0.66869334E-04 3 0.20021725E-07-0.23232992E-11-0.42869471E+05 0.28782406E+02 4 C5H11O2H-HP2 T03/10C 5 H 12 O 2 0.G 200.000 6000.000 104.14758 1 !calculatEd with fun 0.34001764E+02 0.43478438E-01-0.14851891E-04 0.23035479E-08-0.13354785E-12 2 -0.57820998E+05-0.14414736E+03 0.74506636E+00 0.12028375E+00-0.82656981E-04 3 0.29583637E-07-0.43578024E-11-0.46167790E+05 0.34798047E+02 4 C5H11O2H-HP3 T03/10C 5 H 12 O 2 0.G 200.000 6000.000 104.14758 1 !calculatEd with fun 0.33306464E+02 0.44119382E-01-0.15084185E-04 0.23409775E-08-0.13577469E-12 2 -0.55294240E+05-0.14000169E+03 0.14321603E+01 0.11521046E+00-0.74922854E-04 3 0.24998291E-07-0.33994097E-11-0.43856599E+05 0.32427916E+02 4 C5H11O4-HP1P2 C 5 H 11 O 4 0 G 300.000 5000.000 1387.00 1 !from n-HEptanE mEChanism 2.55478814E+01 2.50385111E-02-8.74243938E-06 1.37611416E-09-8.06073182E-14 2 -3.46345151E+04-9.91022020E+01 2.53072834E+00 8.12167401E-02-6.33054798E-05 3 2.63900700E-08-4.58739612E-12-2.67337637E+04 2.39105049E+01 4 C5H11O4-HP1P3 C 5 H 11 O 4 0 G 300.000 5000.000 1387.00 1 !from n-hEptanE mEChanism 2.55478814E+01 2.50385111E-02-8.74243938E-06 1.37611416E-09-8.06073182E-14 2 -3.46345151E+04-9.91022020E+01 2.53072834E+00 8.12167401E-02-6.33054798E-05 3 2.63900700E-08-4.58739612E-12-2.67337637E+04 2.39105049E+01 4 C5H11O4-HP1P4 C 5 H 11 O 4 0 G 300.000 5000.000 1387.00 1 !from n-hEptanE mEChanism 2.55478814E+01 2.50385111E-02-8.74243938E-06 1.37611416E-09-8.06073182E-14 2 -3.46345151E+04-9.91022020E+01 2.53072834E+00 8.12167401E-02-6.33054798E-05 3 2.63900700E-08-4.58739612E-12-2.67337637E+04 2.39105049E+01 4 C5H11O4-HP1P5 C 5 H 11 O 4 0 G 300.000 5000.000 1385.000 1 !from n-hEptanE mEChanism 2.48666576E+01 2.56688838E-02-8.97169324E-06 1.41315614E-09-8.28158711E-14 2 -3.21479218E+04-9.51211738E+01 2.81997434E+00 7.72690504E-02-5.67282509E-05 3 2.23236523E-08-3.71501383E-12-2.43447483E+04 2.35135259E+01 4 C5H11O4-HP2P1 C 5 H 11 O 4 0 G 300.000 5000.000 1387.00 1 !from n-hEptanE mEChanism 2.55478814E+01 2.50385111E-02-8.74243938E-06 1.37611416E-09-8.06073182E-14 2 -3.46345151E+04-9.91022020E+01 2.53072834E+00 8.12167401E-02-6.33054798E-05 3 2.63900700E-08-4.58739612E-12-2.67337637E+04 2.39105049E+01 4 C5H11O4-HP2P3 C 5 H 11 O 4 0 G 300.000 5000.000 1389.00 1 !from n-hEptanE mEChanism 2.62850175E+01 2.43678422E-02-8.50101950E-06 1.33736519E-09-7.83075048E-14 2 -3.71537284E+04-1.03435286E+02 2.08935173E+00 8.57156954E-02-7.04986902E-05 3 3.07497216E-08-5.51132533E-12-2.90970365E+04 2.50297599E+01 4 C5H11O4-HP2P4 C 5 H 11 O 4 0 G 300.000 5000.000 1389.00 1 !from n-hEptanE mEChanism 2.62850175E+01 2.43678422E-02-8.50101950E-06 1.33736519E-09-7.83075048E-14 2 -3.71537284E+04-1.03435286E+02 2.08935173E+00 8.57156954E-02-7.04986902E-05 3 3.07497216E-08-5.51132533E-12-2.90970365E+04 2.50297599E+01 4 C5H11O4-HP2P5 C 5 H 11 O 4 0 G 300.000 5000.000 1387.00 1 !from n-hEptanE mEChanism 2.55478814E+01 2.50385111E-02-8.74243938E-06 1.37611416E-09-8.06073182E-14 2 -3.46345151E+04-9.91022020E+01 2.53072834E+00 8.12167401E-02-6.33054798E-05 3 2.63900700E-08-4.58739612E-12-2.67337637E+04 2.39105049E+01 4 C5H11O4-HP3P1 C 5 H 11 O 4 0 G 300.000 5000.000 1387.00 1 !from n-hEptanE mEChanism 2.55478814E+01 2.50385111E-02-8.74243938E-06 1.37611416E-09-8.06073182E-14 2 -3.46345151E+04-9.91022020E+01 2.53072834E+00 8.12167401E-02-6.33054798E-05 3 2.63900700E-08-4.58739612E-12-2.67337637E+04 2.39105049E+01 4 C5H11O4-HP3P2 C 5 H 11 O 4 0 G 300.000 5000.000 1389.00 1 !from n-hEptanE mEChanism 2.62850175E+01 2.43678422E-02-8.50101950E-06 1.33736519E-09-7.83075048E-14 2 -3.71537284E+04-1.03435286E+02 2.08935173E+00 8.57156954E-02-7.04986902E-05 3 3.07497216E-08-5.51132533E-12-2.90970365E+04 2.50297599E+01 4 C5H12 C 5 H 12 G100.000 5000.000 1000.00 1 ! n-Pentane 5.80833497E+00 4.52056860E-02-1.93995417E-05 3.74658025E-09-2.69534145E-13 2 -2.13557204E+04-7.18689468E+00 2.40090462E+00 2.44631999E-02 6.32724986E-05 3 -8.57403208E-08 3.06952430E-11-1.89556239E+04 1.78450389E+01 4 !-------low temp 1-butene-------------------------------------------------------! C4H7O2-OO1D3 C 4 H 7 O 2 0 G 300.000 5000.000 1000.00 1 1.19563890E+01 2.12302362E-02-7.58495627E-06 1.21288394E-09-7.20350244E-14 2 1.74945515E+03-3.18284445E+01 5.17587493E+00 1.58940826E-02 5.55943784E-05 3 -8.59247614E-08 3.60029433E-11 4.70768346E+03 8.78331085E+00 7.29567948E+03 4 C4H7O-O1D3 C 4 H 7 O 1 0 G 300.000 5000.000 1000.00 1 0.12118299E+02 0.17393814E-01-0.59531261E-05 0.92549228E-09-0.53859125E-13 2 0.96740172E+04-0.33356437E+02 0.45805926E+01 0.19553146E-01 0.24063380E-04 3 -0.39808426E-07 0.15714609E-10 0.13197858E+05 0.11218420E+02 4 C4H7O2-OO3D1 C 4 H 7 O 2 0 G 300.000 5000.000 1000.00 1 0.13563248E+02 0.20083252E-01-0.73060451E-05 0.11825271E-08-0.70778713E-13 2 -0.83643326E+04-0.41932132E+02 0.54091558E+01 0.14818248E-01 0.65990903E-04 3 -0.10145424E-06 0.42688141E-10-0.49026454E+04 0.65333994E+01 4 C4H7O-O3D1 C 4 H 7 O 1 0 G 300.000 5000.000 1000.00 1 0.14690542E+02 0.15664163E-01-0.53994454E-05 0.84722101E-09-0.49619808E-13 2 -0.78684296E+04-0.52521917E+02-0.12824267E+01 0.59407204E-01-0.56276406E-04 3 0.32472264E-07-0.87633419E-11-0.30159141E+04 0.31116509E+02 4 C4H8O2-HP3D1 C 4 H 8 O 2 0 G 300.000 5000.000 1000.00 1 0.15628414E+02 0.20856190E-01-0.73046884E-05 0.11593593E-08-0.68588180E-13 2 -0.27721656E+05-0.56815504E+02 0.30869046E+01 0.46176569E-01-0.38006229E-05 3 -0.34843001E-07 0.19650837E-10-0.23951653E+05 0.98166905E+01 4 C4H8O2-HP1D3 C 4 H 8 O 2 0 G 300.000 5000.000 1000.00 1 1.23449349E+01 2.32241072E-02-8.22713027E-06 1.31256352E-09-7.78987618E-14 2 -1.49883358E+04-3.58515122E+01 5.27333099E+00 1.57485303E-02 6.47366187E-05 3 -9.82551926E-08 4.10732892E-11-1.18384917E+04 6.89255444E+00-9.16911087E+03 4 C4H7O2-R1HP1D3 C 4 H 7 O 2 0 G 300.000 5000.000 1000.00 1 0.15355810E+02 0.15263770E-01-0.51110292E-05 0.77985628E-09-0.44610565E-13 2 0.72611444E+04-0.46853745E+02-0.12190520E+01 0.70473906E-01-0.90443118E-04 3 0.68271312E-07-0.21424948E-10 0.12167439E+05 0.38025772E+02 4 C4H7O2-R1HP2D3 C 4 H 7 O 2 0 G 300.000 5000.000 1000.00 1 0.18813770E+02 0.14164298E-01-0.48705410E-05 0.75715022E-09-0.43896733E-13 2 -0.32314593E+04-0.69302741E+02 0.14369099E+00 0.66605948E-01-0.68944755E-04 3 0.41172295E-07-0.10803317E-10 0.27211337E+04 0.28567004E+02 4 C4H7O4-OO1HP2D3 C 4 H 7 O 4 0 G 300.000 5000.000 1000.00 1 0.22682604E+02 0.15757404E-01-0.54674899E-05 0.85538188E-09-0.49824461E-13 2 -0.22414577E+05-0.85585435E+02 0.13505815E+01 0.76049323E-01-0.79063719E-04 3 0.46632656E-07-0.11947816E-10-0.15644101E+05 0.26098188E+02 4 C4H6O3-A3HP4 C 4 H 6 O 3 0 G 300.000 5000.000 1000.00 1 0.65437034E+01 0.32809547E-01-0.11734462E-04 0.18883443E-08-0.11295573E-12 2 0.14248342E+04-0.97414730E+01 0.85848366E+01-0.32904374E-01 0.21202162E-03 3 -0.26023772E-06 0.10266057E-09 0.25248462E+04-0.84204973E+01 4 C4H6O3-Al1HP2D3 C 4 H 6 O 3 0 G 300.000 5000.000 1000.00 1 0.20604051E+02 0.12853962E-01-0.44672724E-05 0.69945454E-09-0.40755348E-13 2 -0.37681900E+05-0.77533372E+02-0.68038671E-01 0.70787373E-01-0.74203201E-04 3 0.43715371E-07-0.11249264E-10-0.31144548E+05 0.30751882E+02 4 C4H7O4-OO2HP1D3 C 4 H 7 O 4 0 G 300.000 5000.000 1000.00 1 0.21847421E+02 0.15089204E-01-0.52031024E-05 0.81045119E-09-0.47059805E-13 2 -0.14755340E+05-0.79680369E+02-0.51202708E+00 0.86514935E-01-0.10868857E-03 3 0.77719534E-07-0.23294009E-10-0.80744258E+04 0.35371233E+02 4 C4H6O-E12D3 C 4 H 6 O 1 0 G 300.000 5000.000 1000.00 1 0.12342203E+02 0.15214371E-01-0.52010642E-05 0.80432691E-09-0.46434205E-13 2 -0.50454109E+04-0.40897320E+02-0.34328095E+01 0.63104979E-01-0.79515633E-04 3 0.66117719E-07-0.23699300E-10 0.36675120E+02 0.41552481E+02 4 !-------------------------------------------------------------------------------! END