! Mechanism Kathrotia et al. ! Citation: Kathrotia et al., Appl. Phys. B 107, 3, 571-584 (2012) ! Warnatz, Riedel, IWR, Heidelberg ! Contact: Uwe.Riedel@dlr.de or Trupti.Kathrotia@dlr.de ! C.Heghes mechanism updated 19-8-2011 by T. Kathrotia to improve prediction of C2H2 flame velocity, intermediates CH, C2H (Diss. Kathrotia2011) ! General Nomenclature: ! P: Primary, S: Secondary, T: Tertiary, A: allyl, I: Iso, N: n, On: 1, Tw: 2 ! No further distribution ! Only for acadamic/non-commercial use THERMO ALL 300.0 500.0 5000.0 AR L 6/88AR 1 0 0 0G 200.000 6000.000 1000. 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74537500E+03 0.43796749E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74537500E+03 0.43796749E+01 0.00000000E+00 4 N2 G 8/02N 2 0 0 0G 200.000 6000.000 1000. 1 2.95257637E+00 1.39690040E-03-4.92631603E-07 7.86010195E-11-4.60755204E-15 2 -9.23948688E+02 5.87188762E+00 3.53100528E+00-1.23660988E-04-5.02999433E-07 3 2.43530612E-09-1.40881235E-12-1.04697628E+03 2.96747038E+00 0.00000000E+00 4 H L 6/94H 1 0 0 0G 200.000 6000.000 1000. 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.25473660E+05-0.44668285E+00 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.25473660E+05-0.44668285E+00 0.26219035E+05 4 O L 1/90O 1 0 0 0G 200.000 6000.000 1000. 1 2.54363697E+00-2.73162486E-05-4.19029520E-09 4.95481845E-12-4.79553694E-16 2 2.92260120E+04 4.92229457E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 -6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 2.99687009E+04 4 O2 RUS 89O 2 0 0 0G 200.000 6000.000 1000. 1 3.66096083E+00 6.56365523E-04-1.41149485E-07 2.05797658E-11-1.29913248E-15 2 -1.21597725E+03 3.41536184E+00 3.78245636E+00-2.99673415E-03 9.84730200E-06 3 -9.68129508E-09 3.24372836E-12-1.06394356E+03 3.65767573E+00 0.00000000E+00 4 OH IU3/03O 1H 1 0 0G 200.000 6000.000 1000. 1 2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2 3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3 -3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 4.48613328E+03 4 HO2 T 1/09H 1O 2 0 0G 200.000 5000.000 1000. 1 4.17228741E+00 1.88117627E-03-3.46277286E-07 1.94657549E-11 1.76256905E-16 2 3.10206839E+01 2.95767672E+00 4.30179807E+00-4.74912097E-03 2.11582905E-05 3 -2.42763914E-08 9.29225225E-12 2.64018485E+02 3.71666220E+00 1.47886045E+03 4 H2 RUS 78H 2 0 0 0G 200.000 6000.000 1000. 1 0.29328305E+01 0.82659802E-03-0.14640057E-06 0.15409851E-10-0.68879615E-15 2 -0.81305582E+03-0.10243164E+01 0.23443029E+01 0.79804248E-02-0.19477917E-04 3 0.20156967E-07-0.73760289E-11-0.91792413E+03 0.68300218E+00 0.00000000E+00 4 H2O L 5/89H 2O 1 0 0G 200.000 6000.000 1000. 1 0.26770389E+01 0.29731816E-02-0.77376889E-06 0.94433514E-10-0.42689991E-14 2 -0.29885894E+05 0.68825500E+01 0.41986352E+01-0.20364017E-02 0.65203416E-05 3 -0.54879269E-08 0.17719680E-11-0.30293726E+05-0.84900901E+00-0.29084817E+05 4 H2O2 T 8/03H 2O 2 0 0G 200.000 6000.000 1000. 1 4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14 2 -1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05 3 -2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00-1.63425145E+04 4 C L 7/88C 1 0 0 0G 200.000 6000.000 1000. 1 0.26055830E+01-0.19593434E-03 0.10673722E-06-0.16423940E-10 0.81870580E-15 2 0.85411742E+05 0.41923868E+01 0.25542395E+01-0.32153772E-03 0.73379223E-06 3 -0.73223487E-09 0.26652144E-12 0.85442681E+05 0.45313085E+01 0.86195097E+05 4 C2 T05/09C 2 0 0 0G 200.000 6000.000 1000. 1 3.43350371E+00 1.07185010E-03-3.97897382E-07 6.67457391E-11-4.10152154E-15 2 1.00178987E+05 4.10588356E+00 3.76163273E+00-2.72143299E-03 8.69879462E-06 3 -8.19304667E-09 2.62415296E-12 1.00254566E+05 3.18038623E+00 1.01317039E+05 4 CO RUS 79C 1O 1 0 0G 200.000 6000.000 1000. 1 0.30484859E+01 0.13517281E-02-0.48579405E-06 0.78853644E-10-0.46980746E-14 2 -0.14266117E+05 0.60170977E+01 0.35795335E+01-0.61035369E-03 0.10168143E-05 3 0.90700586E-09-0.90442449E-12-0.14344086E+05 0.35084093E+01-0.13293628E+05 4 CO2 L 7/88C 1O 2 0 0G 200.000 6000.000 1000. 1 0.46365111E+01 0.27414569E-02-0.99589759E-06 0.16038666E-09-0.91619857E-14 2 -0.49024904E+05-0.19348955E+01 0.23568130E+01 0.89841299E-02-0.71220632E-05 3 0.24573008E-08-0.14288548E-12-0.48371971E+05 0.99009035E+01-0.47328105E+05 4 CH IU3/03C 1H 1 0 0G 200.000 6000.000 1000. 1 0.25209369E+01 0.17653639E-02-0.46147660E-06 0.59289675E-10-0.33474501E-14 2 0.70994878E+05 0.74051829E+01 0.34897583E+01 0.32432160E-03-0.16899751E-05 3 0.31628420E-08-0.14061803E-11 0.70660755E+05 0.20842841E+01 0.71706297E+05 4 CH2(S) CH2(S) IU3/03C 1H 2 0 0G 200.000 6000.000 1000. 1 3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2 5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3 -6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 5.15724919E+04 4 CH2 CH2(T) IU3/03C 1H 2 0 0G 200.000 6000.000 1000. 1 3.14631886E+00 3.03671259E-03-9.96474439E-07 1.50483580E-10-8.57335515E-15 2 4.60412605E+04 4.72341711E+00 3.71757846E+00 1.27391260E-03 2.17347251E-06 3 -3.48858500E-09 1.65208866E-12 4.58723866E+04 1.75297945E+00 4.70502772E+04 4 CH3 IU0702C 1H 3 0 0G 200.000 6000.000 1000. 1 0.29781206E+01 0.57978520E-02-0.19755800E-05 0.30729790E-09-0.17917416E-13 2 0.16509513E+05 0.47224799E+01 0.36571797E+01 0.21265979E-02 0.54583883E-05 3 -0.66181003E-08 0.24657074E-11 0.16422716E+05 0.16735354E+01 0.17643935E+05 4 CH4 g 8/99C 1H 4 0 0G 200.000 6000.000 1000. 1 1.65326226E+00 1.00263099E-02-3.31661238E-06 5.36483138E-10-3.14696758E-14 2 -1.00095936E+04 9.90506283E+00 5.14911468E+00-1.36622009E-02 4.91453921E-05 3 -4.84246767E-08 1.66603441E-11-1.02465983E+04-4.63848842E+00-8.97226656E+03 4 HCO HCO T 5/03C 1H 1O 1 0G 200.000 6000.000 1000. 1 3.92001542E+00 2.52279324E-03-6.71004164E-07 1.05615948E-10-7.43798261E-15 2 3.65342928E+03 3.58077056E+00 4.23754610E+00-3.32075257E-03 1.40030264E-05 3 -1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 5.08749163E+03 4 HCCO T 4/09H 1C 2O 1 0G 200.000 6000.000 1000. 1 5.91479333E+00 3.71408730E-03-1.30137010E-06 2.06473345E-10-1.21476759E-14 2 1.93596301E+04-5.50567269E+00 1.87607969E+00 2.21205418E-02-3.58869325E-05 3 3.05402541E-08-1.01281069E-11 2.01633840E+04 1.36968290E+01 2.14444387E+04 4 C2H T07/00C 2H 1 0 0G 200.000 6000.000 1000. 1 3.66459586E+00 3.82189487E-03-1.36509398E-06 2.13253692E-10-1.23098939E-14 2 6.72238503E+04 3.91355399E+00 2.90180321E+00 1.32859725E-02-2.80508233E-05 3 2.89300812E-08-1.07446930E-11 6.71171170E+04 6.17234595E+00 6.83770805E+04 4 C2H2 g 1/91C 2H 2 0 0G 200.000 6000.000 1000. 1 4.65878489E+00 4.88396667E-03-1.60828888E-06 2.46974544E-10-1.38605959E-14 2 2.57594042E+04-3.99838194E+00 8.08679682E-01 2.33615762E-02-3.55172234E-05 3 2.80152958E-08-8.50075165E-12 2.64289808E+04 1.39396761E+01 2.74459950E+04 4 C2H3 ATcT/AC 2H 3 0 0G 200.000 6000.000 1000. 1 4.15026763E+00 7.54021341E-03-2.62997847E-06 4.15974048E-10-2.45407509E-14 2 3.38566380E+04 1.72812235E+00 3.36377642E+00 2.65765722E-04 2.79620704E-05 3 -3.72986942E-08 1.51590176E-11 3.44749589E+04 7.91510092E+00 3.56701718E+04 4 C2H4 g 1/00C 2H 4 0 0G 200.000 6000.000 1000. 1 3.99182724E+00 1.04833908E-02-3.71721342E-06 5.94628366E-10-3.53630386E-14 2 4.26865851E+03-2.69081762E-01 3.95920063E+00-7.57051373E-03 5.70989993E-05 3 -6.91588352E-08 2.69884190E-11 5.08977598E+03 4.09730213E+00 6.31426266E+03 4 C2H5 IU1/07C 2H 5 0 0G 200.000 6000.000 1000. 1 4.32195633E+00 1.23930542E-02-4.39680960E-06 7.03519917E-10-4.18435239E-14 2 1.21759475E+04 1.71103809E-01 4.24185905E+00-3.56905235E-03 4.82667202E-05 3 -5.85401009E-08 2.25804514E-11 1.29690344E+04 4.44703782E+00 1.43965189E+04 4 C2H6 g 8/88C 2H 6 0 0G 200.000 6000.000 1000. 1 4.04666411E+00 1.53538802E-02-5.47039485E-06 8.77826544E-10-5.23167531E-14 2 -1.24473499E+04-9.68698313E-01 4.29142572E+00-5.50154901E-03 5.99438458E-05 3 -7.08466469E-08 2.68685836E-11-1.15222056E+04 2.66678994E+00-1.00849652E+04 4 CH2O L 8/88H 2C 1O 1 0G 200.000 6000.000 1000. 1 0.31694807E+01 0.61932742E-02-0.22505981E-05 0.36598245E-09-0.22015410E-13 2 -0.14478425E+05 0.60423533E+01 0.47937036E+01-0.99081518E-02 0.37321459E-04 3 -0.37927902E-07 0.13177015E-10-0.14308955E+05 0.60288702E+00-0.13059098E+05 4 CH2OH IU2/03C 1H 3O 1 0G 200.000 6000.000 1000. 1 5.09312037E+00 5.94758550E-03-2.06496524E-06 3.23006703E-10-1.88125052E-14 2 -4.05813228E+03-1.84690613E+00 4.47832317E+00-1.35069687E-03 2.78483707E-05 3 -3.64867397E-08 1.47906775E-11-3.52476728E+03 3.30911984E+00-2.06867272E+03 4 CH2CO T 6/94C 2H 2O 1 0G 200.000 6000.000 1000. 1 0.57577901E+01 0.63496507E-02-0.22584407E-05 0.36208462E-09-0.21569030E-13 2 -0.79786113E+04-0.61064037E+01 0.21401165E+01 0.18088368E-01-0.17324216E-04 3 0.92767477E-08-0.19915011E-11-0.70430509E+04 0.12198699E+02-0.57366700E+04 4 CH2HCO CH2HCO T04/83O 1H 3C 2 0G 300. 5000. 1000. 1 0.59756699E+01 0.81305914E-02-0.27436245E-05 0.40703041E-09-0.21760171E-13 2 0.49032178E+03-0.50320879E+01 0.34090624E+01 0.10738574E-01 0.18914925E-05 3 -0.71585831E-08 0.28673851E-11 0.15214766E+04 0.95714535E+01 0.30474436E+04 4 CH2CH2OH Radical T12/01C 2H 5O 1 0G 200.000 6000.000 1000. 1 7.02824536E+00 1.20037746E-02-4.21306455E-06 6.69471213E-10-3.96371893E-14 2 -5.92493321E+03-9.40355948E+00 4.47893092E+00 7.59782301E-03 2.81794908E-05 3 -4.26953487E-08 1.78878934E-11-4.71446256E+03 6.38921206E+00-2.86833500E+03 4 CH3O IU1/03C 1H 3O 1 0G 200.000 6000.000 1000. 1 4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2 3.90139164E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3 -4.73072089E-08 1.86588420E-11 1.30772484E+03 6.57240864E+00 2.53773223E+03 4 CH3O2 T04/02C 1H 3O 2 0G 200.000 6000.000 1000. 1 5.92505819E+00 9.00194542E-03-3.24254309E-06 5.24362718E-10-3.14263003E-14 2 -1.53258958E+03-4.93669747E+00 4.76597792E+00-3.51077148E-03 4.54394152E-05 3 -5.66763729E-08 2.21591482E-11-4.82401289E+02 4.76095141E+00 1.08244503E+03 4 CH3OH T06/02C 1H 4O 1 0G 200.000 6000.000 1000. 1 3.52726795E+00 1.03178783E-02-3.62892944E-06 5.77448016E-10-3.42182632E-14 2 -2.60028834E+04 5.16758693E+00 5.65851051E+00-1.62983419E-02 6.91938156E-05 3 -7.58372926E-08 2.80427550E-11-2.56119736E+04-8.97330508E-01-2.41746056E+04 4 CH3O2H CH4O2 A 7/05C 1H 4O 2 0G 200.000 6000.000 1000. 1 7.76538058E+00 8.61499712E-03-2.98006935E-06 4.68638071E-10-2.75339255E-14 2 -1.82979984E+04-1.43992663E+01 2.90540897E+00 1.74994735E-02 5.28243630E-06 3 -2.52827275E-08 1.34368212E-11-1.68894632E+04 1.13741987E+01-1.52423685E+04 4 CH3HCO CH3HCO L 8/88C 2H 4O 1 0G 200.000 6000.000 1000. 1 0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2 -0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3 -0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01-0.19987949E+05 4 CH3CHOH RADICAL T10/04C 2H 5O 1 0G 200.000 6000.000 1000. 1 !CH3*CHOH RADICAL 6.35842302E+00 1.24356276E-02-4.33096839E-06 6.84530381E-10-4.03713238E-14 2 -9.37900432E+03-6.05106112E+00 4.22283250E+00 5.12174798E-03 3.48386522E-05 3 -4.91943637E-08 2.01183723E-11-8.20503939E+03 8.01675700E+00-6.49827831E+03 4 CH3CO IU2/03C 2H 3O 1 0G 200.000 6000.000 1000. 1 0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2 -0.36450414E+04-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3 -0.39247565E-07 0.15296869E-10-0.26820738E+04 0.78617682E+01-0.12388039E+04 4 C2H5O CH3OCH2 A10/04C 2H 5O 1 0G 200.000 6000.000 1000. 1 5.94067593E+00 1.29906358E-02-4.56921036E-06 7.26888932E-10-4.30599587E-14 2 -2.58503562E+03-4.52841964E+00 4.53195381E+00 7.81884271E-03 1.94968539E-05 3 -2.74538336E-08 1.06521135E-11-1.70629244E+03 5.06122980E+00 1.15460803E+02 4 C2H5OH L 8/88C 2H 6O 1 0G 200.000 6000.000 1000. 1 0.65624365E+01 0.15204222E-01-0.53896795E-05 0.86225011E-09-0.51289787E-13 2 -0.31525621E+05-0.94730202E+01 0.48586957E+01-0.37401726E-02 0.69555378E-04 3 -0.88654796E-07 0.35168835E-10-0.29996132E+05 0.48018545E+01-0.28257829E+05 4 C3H2 H2C*-CC* T12/00C 3H 2 0 0G 200.000 6000.000 1000. 1 6.67324762E+00 5.57728845E-03-1.99180164E-06 3.20289156E-10-1.91216272E-14 2 7.57571184E+04-9.72894405E+00 2.43417332E+00 1.73013063E-02-1.18294047E-05 3 1.02756396E-09 1.62626314E-12 7.69074892E+04 1.21012230E+01 7.83005132E+04 4 C3H3 PROPARGYL T 6/09C 3H 3 0 0G 200.000 6000.000 1000. 1 7.14221719E+00 7.61902211E-03-2.67460030E-06 4.24914904E-10-2.51475443E-14 2 3.72008859E+04-1.25848690E+01 1.35110873E+00 3.27411291E-02-4.73827407E-05 3 3.76310220E-08-1.18541128E-11 3.83979206E+04 1.52058598E+01 3.99061400E+04 4 PC3H4 ALLENE L 8/89C 3H 4 0 0G 200.000 6000.000 1000. 1 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 AC3H5 ALLYL T 9/96C 3H 5 0 0G 200.000 6000.000 1000. 1 0.70094568D+01 0.13106629D-01-0.46533442D-05 0.74514323D-09-0.44350051D-13 2 0.16412909D+05-0.13946114D+02 0.14698036D+01 0.19034365D-01 0.14480425D-04 3 -0.35468652D-07 0.16647594D-10 0.18325831D+05 0.16724114D+02 0.19675772D+05 4 C3H6 propylene g 2/00C 3H 6 0 0G 200.000 6000.000 1000. 1 6.03870234E+00 1.62963931E-02-5.82130800E-06 9.35936829E-10-5.58603143E-14 2 -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 IC3H7 i-propyl A 5/05C 3H 7 0 0G 200.000 6000.000 1000. 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 NC3H7 n-propyl A 5/05C 3H 7 0 0G 200.000 6000.000 1000. 1 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 C3H8 g 2/00C 3H 8 0 0G 200.000 6000.000 1000. 1 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 C4H2 butadiyne T07/04C 4H 2 0 0G 200.000 6000.000 1000. 1 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 C4H6 13butadienT05/04C 4H 6 0 0G 200.000 6000.000 1000. 1 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 C4H7 IWRalt A 8/83C 4H 7 0 0G 300. 3000. 1000.00 1 !N-C4H7 0.5440662E 01 0.2744603E-01 -0.1365496E-04 0.3340352E-08 -0.3290050E-12 2 0.1903712E 05 -0.2875965E 01 0.9278151E 01 -0.2956305E-01 0.1632866E-03 3 -0.2000576E-06 0.7934605E-10 0.1963813E 05 -0.1296553E 02 4 I-C4H7 ME-ALL T05/04C 4H 7 0 0G 200.000 6000.000 1000. 1 !2-methyl-2-allyl 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 I-C4H8 Isobuten T05/09C 4H 8 0 0G 200.000 6000.000 1000. 1 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 On-C4H8 C4H8 T 6/83C 4H 8 0 0G 300.000 5000. 1000. 1 !1-C4H8 0.20535841E+01 0.34350507E-01-0.15883197E-04 0.33089662E-08-0.25361045E-12 2 -0.21397231E+04 0.15556360E+02 0.11811380E+01 0.30853380E-01 0.50865247E-05 3 -0.24654888E-07 0.11110193E-10-0.17904004E+04 0.21075639E+02-0.06494670E+03 4 Tw-C4H8 T 5/09C 4H 8 0 0G 200.000 6000.000 1000. 1 !2-Butene trans 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 C-2-C4H8 T 5/09C 4H 8 0 0G 200.000 6000.000 1000. 1 !2-Butene cis 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 I-C4H9 i-butyl T 6/04C 4H 9 0 0G 200.000 6000.000 1000. 1 !isobutyl rad 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 PC4H9 n-butyl T 7/04C 4H 9 0 0G 200.000 6000.000 1000. 1 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 SC4H9 s-butyl T 6/04C 4H 9 0 0G 200.000 6000.000 1000. 1 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 T-C4H9 t-butyl T 6/04C 4H 9 0 0G 200.000 6000.000 1000. 1 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 C4H10 n-butane g12/00C 4H 10 0 0G 200.000 6000.000 1000. 1 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 I-C4H10 isobutane g 8/00C 4H 10 0 0G 200.000 6000.000 1000. 1 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 END