! Changes to the thermo data after publication ! 2015-05-03: Lars Seidel: Small format updates to make sure that other parsers can read the mechanism ! Position of blanks, T_high for one species and other minor issues. THERMO 300.0 1000.0 3000.0 C C 1 0298.00 5000.00 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 H H 1 0 0 0 298.000 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 O O 1 0 0 0 298.000 5000.000 1000.00 1 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 N L 6/88N 1 G 200.000 6000.000 1000.000 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 AR AR 1 0 0 0 298.000 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 A1 C 6H 6 0 0 298.000 5000.000 1000.00 1 0.17246994E+02 0.38420164E-02 0.82776232E-05-0.48961120E-08 0.76064545E-12 2 0.26646055E+04-0.71945175E+02-0.48998680E+01 0.59806932E-01-0.36710087E-04 3 0.32740399E-08 0.37600886E-11 0.91824570E+04 0.44095642E+02 4 A1- C 6H 5 0 0 298.000 5000.000 1000.00 1 0.14493439E+02 0.75712688E-02 0.37894542E-05-0.30769500E-08 0.51347820E-12 2 0.33189977E+05-0.54288940E+02-0.49076147E+01 0.59790771E-01-0.45639827E-04 3 0.14964993E-07-0.91767826E-12 0.38733410E+05 0.46567780E+02 4 A1C2H C 8 H 6 0298.00 5000.00 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 A1C2H-M C 8 H 5 0298.00 5000.00 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 A1CH2 C 7H 7 0 0 298.000 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 7H 8O 1 0 298.000 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 7H 8 0 0 298.000 5000.000 1000.00 1 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 A1CHO C 7H 6O 1 0 298.000 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 7H 5O 1 0 298.000 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 C-2-C4H8 C 4 H 8 0. 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 CYC6H4 C 6 H 4 0298.00 5000.00 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 CH2CH2COCH3 C 4 H 7 O 1 0298.00 5000.00 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 C2H C 2H 1 0 0 298.000 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 2H 2 0 0 298.000 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 C 2H 3 0 0 298.000 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 C2H4 C 2H 4 0 0 298.000 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 C2H4O1-2 C 2 H 4 O 1 0298.00 5000.00 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 C2H4O2H C 2 H 5 O 2 0298.00 5000.00 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 C 2H 5 0 0 298.000 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 C2H5CHO C 3 H 6 O 1 0298.00 5000.00 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 C2H5CO C 3 H 5 O 1 0298.00 5000.00 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 C2H5COCH2 C 4 H 7 O 1 0298.00 5000.00 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 C2H5O C 2H 5O 1 0 298.000 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 C2H5OH C 2 H 6 O 1 0298.00 5000.00 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 C2H5O2 C 2 H 5 O 2 0298.00 5000.00 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 C2H5O2H C 2 H 6 O 2 0298.00 5000.00 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 C2H6 C 2H 6 0 0 298.000 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 C 2 O 1 0298.00 5000.00 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 C 3 H 2 0298.00 5000.00 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 Propargyl T 7/11C 3H 3 0 0 200.000 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 C 3H 4O 0 0G 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 C3H4P PROPYNE C 3H 4 0 0G 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 C3H5 SYMMETRIC T 9/96C 3H 5 0 0G 200.000 6000.000 1000.00 1!Burcat 0.70094568E+01 0.13106629E-01-0.46533442E-05 0.74514323E-09-0.44350051E-13 2 0.16412909E+05-0.13946114E+02 0.14698036E+01 0.19034365E-01 0.14480425E-04 3 -0.35468652E-07 0.16647594E-10 0.18325831E+05 0.16724114E+02 0.19675772E+05 4 C3H6 propylene g 2/00C 3H 6 0 0 200.000 6000.000 1000.00 1!Burcat 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 C3H6CHO-1 C 4 H 7 O 1 0298.00 5000.00 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 C3H6COCH3-1 C 5 H 9 O 1 0298.00 5000.00 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 3H 8 0 0 298.000 5000.000 1000.00 1 0.75252170E+01 0.18890340E-01-0.62839240E-05 0.91793730E-09-0.48124100E-13 2 -0.16464548E+05-0.17843900E+02 0.89692080E+00 0.26689860E-01 0.54314250E-05 3 -0.21260000E-07 0.92433300E-11-0.13954918E+05 0.19355330E+02 4 C4H T11/07 C 4 H 1 200.000 6000.000 1000. 1 !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 g12/00C 4.H 10. 0. 0.G 200.000 6000.000 1000.00 1 !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 C 4 H 2 200.000 6000.000 1000. 1 !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 C 4H 4 0 0 200.000 6000.000 1000. 1 !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 1,3-butadien C 4H 6 0 0 200.000 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 C4H612 1,2-butadi C 4H 6 0 0 200.000 6000.000 1000. 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 C4H8-1 C 4H 8 0 0 200.000 6000.000 1000.00 1 !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 C4H8-2 ,tr2-butene C 4H 8 0 0 200.000 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 C4H9-1 n-butyl T 7/04 C 4H 9 0 0 200.000 6000.000 1000.00 1 !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 C4H9-2 s-butyl T 6/04 C 4 H 9 0 0 200.000 6000.000 1000.00 1 !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 C 5 H 2 0298.00 5000.00 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 C 5 H 3 0298.00 5000.00 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 OCYC5H4 C 5 H 4 O 1 0298.00 5000.00 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 OHCYC5H4- C 5 H 5 O 1 0298.00 5000.00 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 CYC5H5- C 5H 5 0 0 298.000 5000.000 1000.00 1 0.10844066E+02 0.15392837E-01-0.55630421E-05 0.90189371E-09-0.54156531E-13 2 0.26900566E+05-0.35254948E+02-0.95903718E+00 0.31396859E-01 0.26723794E-04 3 -0.68941872E-07 0.33301856E-10 0.30729120E+05 0.29072816E+02 4 OCYC5H5 C 5 H 5 O 1 0298.00 5000.00 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 CYC5H6 C 5H 6 0 0 298.000 5000.000 1000.00 1 0.10624320E+02 0.17735448E-01-0.62330446E-05 0.97308317E-09-0.55500130E-13 2 0.10772188E+05-0.35773422E+02-0.28978958E+01 0.43484777E-01-0.33511005E-05 3 -0.31103756E-07 0.16912444E-10 0.15084742E+05 0.36894760E+02 4 I-A-C5H10 C 5 H 10 0298.00 5000.00 1000.00 1 !Burcat 9.51680707E+00 2.87259892E-02-1.04320232E-05 1.69286025E-09-1.01615033E-13 2 -9.37717458E+03-2.40220294E+01 6.97587954E+00-4.18502395E-03 1.10741008E-04 3 -1.36718520E-07 5.25886748E-11-6.70696371E+03-1.18087187E+00-4.08008073E+03 4 I-A-C5H9P m2d1r4 C 5H 9O 0 0 300.000 5000.000 1391.000 1 !calculated via Benzene rules 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 5H 9O 0 0 300.000 5000.000 1391.000 1 !calculated via Benzene rules 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 I-A-C5H8 Isoprene C 5H 8 200.000 6000.000 1000. 1 !Burcat 1.08222529E+01 2.31905931E-02-8.51008788E-06 1.38853474E-09-8.36484812E-14 2 3.66219510E+03-3.31219028E+01 2.36710209E+00 2.34183123E-02 4.35344381E-05 3 -7.34230956E-08 3.09108874E-11 7.15931135E+03 1.62228036E+01 9.16005297E+03 4 I-C5H9 B-1-ene T11/10 C 5H 9 200.000 6000.000 1000. 1 1.27590656E+01 2.27460421E-02-8.21059083E-06 1.32807060E-09-7.95689217E-14 2 1.56429535E+04-4.01708255E+01 2.39680272E+00 3.13084410E-02 3.22477423E-05 3 -6.76807483E-08 3.02707808E-11 1.94200406E+04 1.80329371E+01 2.16916576E+04 4 C6H C 6 H 1 0298.00 5000.00 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 C6H2 C 6 H 2 0298.00 5000.00 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 C 6 H 3 0298.00 5000.00 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 ! T_high modified to be able to fit viscosity in CK C6H3 C 6 H 3 0298.00 4000.00 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 C6H4-1 C 6 H 4 0298.00 5000.00 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 C6H10 C 6H 10 0 0 298.000 5000.000 1000.00 1 0.23903966E+02 0.12046216E-01-0.19588306E-05 0.00000000E+00 0.00000000E+00 2 -0.43733937E+04-0.10376594E+03-0.96299362E+00 0.60880377E-01-0.28062414E-04 3 0.00000000E+00 0.00000000E+00 0.45722054E+04 0.32010145E+02 4 OA1 C 6H 5O 1 0 298.000 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 OHA1 C 6H 6O 1 0 298.000 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 C6H6-1 C 6 H 6 0298.00 5000.00 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 C 6H 8 0 0 298.000 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 C6H9-1 C 6 H 9 0298.00 5000.00 1000.00 1 2.17869380E+01 1.18941290E-02-2.12091240E-06 0.00000000E+00 0.00000000E+00 2 2.00137520E+04-8.92189820E+01 2.05948890E+00 4.67535130E-02-1.86445050E-05 3 0.00000000E+00 0.00000000E+00 2.76656390E+04 2.02935250E+01 4 C6H9-2 C 6 H 9 0298.00 5000.00 1000.00 1 2.31659190E+01 1.08136080E-02-1.76381680E-06 0.00000000E+00 0.00000000E+00 2 1.11624020E+04-9.86003320E+01 3.16712710E-01 5.20698180E-02-2.19650570E-05 3 0.00000000E+00 0.00000000E+00 1.99268240E+04 2.78799020E+01 4 CH C 1H 1 0 0 298.000 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 1H 2 0 0 298.000 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 1H 2 0 0 298.000 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 CH2CH2OH Burcat C 2 H 5 O 1 200.000 6000.00 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 CH2CH2CHO C 3 H 5 O 1 0298.00 5000.00 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 CH2CHO C 2H 3O 1 0 298.000 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 CH2CO C 2H 2O 1 0 298.000 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 1H 2O 1 0 298.000 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 1H 3O 1 0 298.000 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 1H 3 0 0 298.000 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 CH3CHO C 2H 4O 1 0 298.000 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 CH3CHCO C 3 H 4 O 1 0298.00 5000.00 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 CH3CHOH C 2 H 5 O 1 0298.00 5000.00 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 CH3CO C 2H 3O 1 0 298.000 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 CH3O C 1H 3O 1 0 298.000 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 1H 3O 2 0 298.000 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 1H 4O 2 0 298.000 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 1H 4O 1 0 298.000 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 1H 4 0 0 298.000 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 CO C 1O 1 0 0 298.000 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 1O 2 0 0 298.000 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 H2 H 2 0 0 0 298.000 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 H2C4O C 4 H 2 O 1 0298.00 5000.00 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 H2O H 2O 1 0 0 298.000 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 2O 2 0 0 298.000 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 2H 1O 1 0 298.000 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 HCO C 1H 1O 1 0 298.000 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 HO2 H 1O 2 0 0 298.000 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 0298.00 5000.00 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 HOCHO C 1H 2O 2 0 298.000 5000.000 1376.00 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 HOCH2O C 1H 3O 2 0 298.000 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 OHA1CH3-O C 7H 8O 1 0 298.000 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 I-C3H7 i-propyl C 3H 7 0 0G 200.000 6000.000 1000.00 1 !Burcat 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 N-C3H7CO C 4 H 7 O 1 0298.00 5000.00 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 N-C3H7CHO C 4 H 8 O 1 0298.00 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 I-C4H3 C 4H 3 0 0 200.000 6000.000 1000. 1 !Burcat 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 I-C4H5 C 4H 5 0 200.000 6000.000 1000. 1 !Burcat 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 I-C4H9 isobutyl rad C 4 H 9 200.000 6000.000 1000.00 1 !Burcat 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 I-C4H10 C 4 H 10 0298.00 5000.00 1389.00 1 1.25733110E+01 2.18926420E-02-7.52538350E-06 1.17205500E-09-6.81446680E-14 2 -2.31696750E+04-4.68044260E+01-1.01277510E+00 5.04683180E-02-3.00502070E-05 3 9.15435580E-09-1.15326680E-12-1.80495700E+04 2.74256870E+01 4 I-C6H5 C 6 H 5 0298.00 5000.00 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 I-C6H7 C 6 H 7 0298.00 5000.00 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 N-C3H7 n-propyl C 3H 7 0 0G 200.000 6000.000 1000 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 N-C3H7O C 3 H 7 O 1 0298.00 5000.00 1390.00 1 1.07032200E+01 1.60908540E-02-5.48805420E-06 8.50429830E-10-4.92755370E-14 2 -1.01405640E+04-3.13059920E+01-5.95838470E-01 4.10450830E-02-2.63340320E-05 3 8.72638290E-09-1.19115040E-12-6.04569630E+03 2.99328960E+01 4 N-C3H7O2 C 3 H 7 O 2 0298.00 5000.00 1388.00 1 1.27232780E+01 1.67336810E-02-5.75943180E-06 8.97769490E-10-5.22275060E-14 2 -1.08819070E+04-3.81978230E+01 1.56301710E+00 4.26192700E-02-2.96615080E-05 3 1.14187330E-08-1.89894470E-12-6.88086380E+03 2.19842930E+01 4 N-C3H7O2H C 3 H 8 O 2 0298.00 5000.00 1388.00 1 1.50657150E+01 1.70865600E-02-5.93183930E-06 9.30136670E-10-5.43384940E-14 2 -3.01372950E+04-5.15067440E+01 7.83525750E-01 5.04826220E-02-3.65089940E-05 3 1.40377750E-08-2.26737160E-12-2.51105570E+04 2.53041180E+01 4 N-C4H3 C 4H 3 0 0 200.000 6000.000 1000. 1 !Burcat 8.44631306E+00 9.07291526E-03-3.18681201E-06 5.06725048E-10-3.00149855E-14 2 6.20007365E+04-1.77938854E+01 5.54263934E-01 3.86185425E-02-4.70818280E-05 3 3.06240321E-08-7.90588421E-12 6.37974910E+04 2.10542043E+01 6.53200393E+04 4 N-C4H5 C 4H 5 0 200.000 6000.000 1000. 1 !Burcat 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-C6H7 C 6 H 7 0298.00 5000.00 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 O2 O 2 0 0 0 298.000 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 0298.00 5000.00 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 OCHO C 1H 1O 2 0 298.000 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 OA1CH3-O C 7H 7O 1 0 298.000 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 OH H 1O 1 0 0 298.000 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 TOLA2 C 14H 14 0 0 298.000 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 N-C6H5 C 6 H 5 0298.00 5000.00 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 C-C6H7 C 6 H 7 0298.00 5000.00 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 A1C2H2-R1 C 8 H 7 0298.00 5000.00 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 A1C2H2-R2 C 8 H 7 0298.00 5000.00 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 A1C2H-O C 8 H 5 0298.00 5000.00 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 N2 N 2 0 0 0 298.000 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 C3H5O C 3 H 5 O 1 0 300.000 5000.000 1380.000 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 C2H3CHO C 3 H 4 O 1 0298.00 5000.00 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 T-C4H9 t-butyl C 4 H 9 200.000 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 CH3CO3 C 2 H 3 O 3 0 300.000 5000.000 1391.000 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 CH3CO3H C 2 H 4 O 3 0 300.000 5000.000 1391.000 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 I-C3H7O C 3 H 7 O 1 0298.00 5000.00 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 I-C3H7O2 C 3 H 7 O 2 0298.00 5000.00 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 I-C3H7O2H C 3 H 8 O 2 0298.00 5000.00 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 I-C4H9O2 C 4 H 9 O 2 0298.00 5000.00 1387.00 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 I-C4H9O2H C 4 H 10 O 2 0298.00 5000.00 1388.00 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 T-C4H9O2 C 4 H 9 O 2 0298.00 5000.00 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 T-C4H9O2H C 4 H 10 O 2 0298.00 5000.00 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 I-C4H8 C 4 H 8 200.00 6000.00 1000.00 1 !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 I-C4H9O C 4 H 9 O 1 0298.00 5000.00 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 I-C3H7CHO C 4 H 8 O 1 0298.00 5000.00 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 I-C4H7 C 4 H 7 200.000 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 C2H3CO C 3 H 3 O 1 0298.00 5000.00 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 CH3CO2 C 2 H 3 O 2 0 300.000 5000.000 1395.000 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 T-C4H9O C 4 H 9 O 1 0298.00 5000.00 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 I-C4H7O C 4 H 7 O 1 0298.00 5000.00 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 I-C4H8O2H-I C 4 H 9 O 2 0 300.000 5000.000 1388.000 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 I-C4H8O2H-T C 4 H 9 O 2 0 300.000 5000.000 1397.000 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 CC4H8O C 4 H 8 O 1 300.000 5000.000 1401.000 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 I-C4H8O C 4 H 8 O 1 0298.00 5000.00 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 C3H5-T C 3 H 5 300.000 5000.000 1382.000 1 7.37492443e+00 1.17510061e-02-4.00021283e-06 6.18947395e-10-3.58215018e-14 2 2.72874911e+04-1.43478655e+01 2.17916644e+00 2.03826623e-02-7.91413834e-06 3 4.76906187e-10 2.70398536e-13 2.94895338e+04 1.48785684e+01 4 I-C4H7OH C 4 H 8 O 1 0298.00 5000.00 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 I-C3H5CHO C 4 H 6 O 1 0298.00 5000.00 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 CH3COCH2 C 3 H 5 O 1 0298.00 5000.00 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 I-C4H6OH C 4 H 7 O 1 0298.00 5000.00 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 I-C4H7CO C 5 H 7 O 1 0 300.000 5000.000 1389.000 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 CH3COCH3 C 3 H 6 O 1 0298.00 5000.00 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 I-C3H5CO C 4 H 5 O 1 0298.00 5000.00 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 T-C3H6OH C 3 H 7 O 1 0 300.000 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 T-C4H8O2H-I C 4 H 9 O 2 0 300.000 5000.000 1405.000 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 I-C4H8OH C 4 H 9 O 1 0 300.000 5000.000 1376.000 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 IO2C4H8OH C 4 H 9 O 3 0 300.000 5000.000 1395.000 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 !PAH A1C2HAC C 10 H 7 0298.00 5000.00 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 A2 C 10 H 8 0298.00 5000.00 1000.00 1 8.80739400E+00 5.16652280E-02-2.70483430E-05 6.78861830E-09-6.63994160E-13 2 1.25327990E+04-2.70778500E+01-7.03298200E+00 9.58266120E-02-6.44122450E-05 3 1.10228130E-08 4.12668590E-12 1.67304320E+04 5.42550890E+01 4 A2-X C 10 H 7 0298.00 5000.00 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 A2R5 C 12 H 8 0298.00 5000.00 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 0298.00 5000.00 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 0298.00 5000.00 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 A3R5 C 16 H 10 0298.00 5000.00 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 0298.00 5000.00 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 ANC2HAC C 16 H 9 0298.00 5000.00 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 A2R5C2H- C 14 H 7 0298.00 5000.00 1000.00 1 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 !Additional species toluene A1CH3-M 0C 7H 7O 0 G 0300.00 5000.00 1000.00 1 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 OA1CH3-M 0C 7H 7O 1 G 0300.00 5000.00 1000.00 1 0.73261833E+01 0.35739899E-01-0.13088922E-04 0.21956903E-08-0.13984673E-12 2 -0.17064180E+04-0.10470680E+02-0.36008995E+01 0.72381422E-01-0.48228336E-04 3 0.90683274E-08 0.23684448E-11 0.39322205E+03 0.43021164E+02 4 OHA1CH3-M 0C 7H 8O 1 G 0300.00 5000.00 1000.00 1 0.51022620E+01 0.44136040E-01-0.18076045E-04 0.32825180E-08-0.22121157E-12 2 -0.18428398E+05 0.14670639E+01-0.34655142E+01 0.75982571E-01-0.51114544E-04 3 0.11117235E-07 0.16274848E-11-0.17099475E+05 0.42250137E+02 4 A1M1OH3- 0C 7H 7O 1 G 0300.00 5000.00 1000.00 1 0.82586975E+01 0.36033109E-01-0.13515761E-04 0.23064899E-08-0.14871879E-12 2 -0.11910996E+04-0.16083267E+02-0.36051192E+01 0.79924382E-01-0.65464446E-04 3 0.24912325E-07-0.28695943E-11 0.93602649E+03 0.41097092E+02 4 !--------------------------------------------------------------------------------! C5H11-1 C 5 H 11 0298.00 5000.00 1397.00 1 1.53234740E+01 2.39041200E-02-8.14771620E-06 1.26176240E-09-7.30677340E-14 2 -9.23241640E+02-5.49528860E+01-9.05255910E-01 6.10632850E-02-4.09491820E-05 3 1.46093470E-08-2.18859610E-12 4.83995300E+03 3.25574960E+01 4 C4H7P-1 3-buten-1-yl04 C 4H 7 0 0 200.000 6000.000 1000. 1 !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 C4H7S-1 1-me-allyl C 4H 7 0 0 200.000 6000.000 1000.00 1 !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 FC6H6 Fulvene C 6H 6 0 0G 200.000 6000.000 1000.0 1 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 !----------------------------------------------------------------------------------! !cylohexane Species !----------------------------------------------------------------------------------! CYC6H11 C 6H 11 300.00 5000.00 1000.00 1 !Jetsurf 1.22446000E+01 3.44416000E-02-1.19965000E-05 1.93711000E-09-1.19843000E-13 2 1.76576000E+03-4.60541000E+01-7.87845000E+00 8.29126000E-02-5.41053000E-05 3 1.87956000E-08-3.25634000E-12 8.10221000E+03 6.06987000E+01 4 CYC6H10 C 6H 10 300.00 5000.00 1000.00 1 !Jetsurf cc6h10 1.00457000E+01 3.42604000E-02-1.28037000E-05 2.17489000E-09-1.39539000E-13 2 -6.40885000E+03-3.26015000E+01-5.76213000E+00 7.22665000E-02-3.42070000E-05 3 -6.55031000E-09 7.77014000E-12-1.87035000E+03 5.02213000E+01 4 CYC6H9 C 6H 9 0300.00 5000.00 1381.00 1 !CyC6H9 SAXcC6H9 1.71127777E+01 2.15146082E-02-7.60951916E-06 1.20823796E-09-7.12063847E-14 2 5.37552038E+03-7.25511504E+01-5.86858096E+00 7.38153354E-02-5.33135498E-05 3 1.95943368E-08-2.95964976E-12 1.35477481E+04 5.14569861E+01 4 CYC6H8 CyC6H8-d1d2 C 6H 8 200.00 6000.00 1000.00 1 1.80507969E+01 1.97853401E-02-7.09476605E-06 1.13690126E-09-6.74331128E-14 2 5.44317533E+02-8.38058116E+01-9.28596255E+00 7.90151285E-02-5.35608478E-05 3 1.65154855E-08-1.81087381E-12 1.03774749E+04 6.44511975E+01 4 CYC6H7 CyC6H7-d1d2r5 C 6H 7 0 0G 300.000 5000.000 1394.000 1 1.78036596E+01 1.65539606E-02-5.77070866E-06 9.07479155E-10-5.31246125E-14 2 1.99875228E+04-7.61002283E+01-3.08823190E+00 7.28411738E-02-6.56191791E-05 3 3.02958751E-08-5.58316050E-12 2.65398733E+04 3.35252593E+01 4 CYC6H12 C 6 H 12 0300.00 5000.00 1375.00 1 1.02208570E+01 4.14192120E-02-1.60030410E-05 2.79457100E-09-1.83460640E-13 2 -2.16650230E+04-3.87519840E+01-8.09893990E+00 8.21969210E-02-4.45302180E-05 3 8.07342370E-09 5.67231050E-13-1.56948740E+04 5.93352740E+01 4 !-----------------------------------------------------------------------------------! !1-hexene species !-----------------------------------------------------------------------------------! C4H5O-D1K3R4 C 4H 5O 1 0G 298.000 5000.00 1404.00 1 0.12673284E+02 0.20236619E-01-0.66108920E-05 0.99387875E-09-0.56345773E-13 2 0.77401122E+03-0.35454359E+02 0.76253968E+00 0.53580566E-01-0.43646502E-04 3 0.19923270E-07-0.37333539E-11 0.44226080E+04 0.26660475E+02 4 C4H5O-D1K4R4 C 4H 5O 1 0G 298.000 5000.00 1404.00 1 0.12673284E+02 0.20236619E-01-0.66108920E-05 0.99387875E-09-0.56345773E-13 2 0.77401122E+03-0.35454359E+02 0.76253968E+00 0.53580566E-01-0.43646502E-04 3 0.19923270E-07-0.37333539E-11 0.44226080E+04 0.26660475E+02 4 C4H6O-D1K3 C2H3COCH3 C 4H 6O 1 0G 298.000 5000.00 1386.00 1 0.12557199E+02 0.14967265E-01-0.52001535E-05 0.81586437E-09-0.47682441E-13 2 -0.21462296E+05-0.40143430E+02 0.24557850E+00 0.42643205E-01-0.29112682E-04 3 0.10347839E-07-0.15355138E-11-0.17030538E+05 0.26443080E+02 4 C4H6O-D1K4 c4h6o-d1k3 C 4H 6O 1 0G 298.000 5000.00 1386.0 0 1 0.12557199E+02 0.14967265E-01-0.52001535E-05 0.81586437E-09-0.47682441E-13 2 -0.21462296E+05-0.40143430E+02 0.24557850E+00 0.42643205E-01-0.29112682E-04 3 0.10347839E-07-0.15355138E-11-0.17030538E+05 0.26443080E+02 4 C5H7-D1D4R3 C 5H 7O 0 0G 300.00 5000.00 1392.00 1 0.10234352E+02 0.20023309E-01-0.62756589E-05 0.88726630E-09-0.47362976E-13 2 0.30323843E+05-0.22875236E+02-0.16989279E+01 0.57143821E-01-0.58837699E-04 3 0.35505370E-07-0.80950563E-11 0.34278135E+05 0.39286257E+02 4 C5H7O-D1K3R5 hep sp. C 5H 7O 1 0G 298.000 5000.00 1404.00 1 0.12673284E+02 0.20236619E-01-0.66108920E-05 0.99387875E-09-0.56345773E-13 2 0.77401122E+03-0.35454359E+02 0.76253968E+00 0.53580566E-01-0.43646502E-04 3 0.19923270E-07-0.37333539E-11 0.44226080E+04 0.26660475E+02 4 C5H7O-D1K5R5 C 5H 7O 1 0G 298.000 5000.00 1404.00 1 0.12673284E+02 0.20236619E-01-0.66108920E-05 0.99387875E-09-0.56345773E-13 2 0.77401122E+03-0.35454359E+02 0.76253968E+00 0.53580566E-01-0.43646502E-04 3 0.19923270E-07-0.37333539E-11 0.44226080E+04 0.26660475E+02 4 C5H7O-D1K4R5 C 5H 7O 1 0G 298.000 5000.00 1404.00 1 0.12673284E+02 0.20236619E-01-0.66108920E-05 0.99387875E-09-0.56345773E-13 2 0.77401122E+03-0.35454359E+02 0.76253968E+00 0.53580566E-01-0.43646502E-04 3 0.19923270E-07-0.37333539E-11 0.44226080E+04 0.26660475E+02 4 C5H8-D1D3 C 5H 8O 0 0G 298.000 5000.00 1389.00 1 0.12381838E+02 0.21352161E-01-0.72307064E-05 0.11271584E-08-0.68227319E-13 2 0.39190810E+04-0.40264220E+02-0.52337206E+01 0.81966949E-01-0.10881397E-03 3 0.82794501E-07-0.24651457E-10 0.98004573E+04 0.50712503E+02 4 C5H8-D1D4 C 5H 8O 0 0G 300.00 5000.00 1392.00 1 0.10812365E+02 0.22458404E-01-0.71889909E-05 0.10366805E-08-0.56315837E-13 2 0.66351968E+04-0.29958291E+02-0.29293742E+01 0.66906746E-01-0.70625015E-04 3 0.42473153E-07-0.96266448E-11 0.10975531E+05 0.40927397E+02 4 C5H8O-D1K5 test C 5H 8O 1 0G 298.000 5000.00 1386.00 1 0.12557199E+02 0.14967265E-01-0.52001535E-05 0.81586437E-09-0.47682441E-13 2 -0.21462296E+05-0.40143430E+02 0.24557850E+00 0.42643205E-01-0.29112682E-04 3 0.10347839E-07-0.15355138E-11-0.17030538E+05 0.26443080E+02 4 C5H9-D1R3 C 5H 9O 0 0G 298.000 5000.00 1392.00 1 0.14007141E+02 0.19972152E-01-0.67201482E-05 0.10324755E-08-0.59485653E-13 2 0.13598826E+05-0.45285339E+02 0.16821152E+00 0.47658904E-01-0.25661373E-04 3 0.57687164E-08-0.26450935E-12 0.18837137E+05 0.30632839E+02 4 C5H9-D1R4 C 5H 9O 0 0G 298.000 5000.00 1392.00 1 0.14007141E+02 0.19972152E-01-0.67201482E-05 0.10324755E-08-0.59485653E-13 2 0.13598826E+05-0.45285339E+02 0.16821152E+00 0.47658904E-01-0.25661373E-04 3 0.57687164E-08-0.26450935E-12 0.18837137E+05 0.30632839E+02 4 C5H9-D1R5 C 5H 9O 0 0G 298.000 5000.00 1392.00 1 0.14164328E+02 0.20267696E-01-0.69065912E-05 0.10695764E-08-0.61944944E-13 2 0.14976806E+05-0.46559805E+02-0.29344331E+00 0.52868894E-01-0.34967285E-04 3 0.12096858E-07-0.17383109E-11 0.20147288E+05 0.31557089E+02 4 C5H10-1 C 5 H 10 0298.00 5000.00 1392.00 1 1.45851540E+01 2.24072470E-02-7.63348020E-06 1.18188970E-09-6.84385140E-14 2 -1.00898200E+04-5.23683940E+01-1.06223480E+00 5.74218290E-02-3.74486890E-05 3 1.27364990E-08-1.79609790E-12-4.46546670E+03 3.22739790E+01 4 C5H10-2 C 5 H 10 0298.00 5000.00 1389.00 1 1.41109270E+01 2.28348270E-02-7.78626840E-06 1.20627490E-09-6.98795980E-14 2 -1.14336510E+04-5.01601160E+01-5.41560550E-01 5.39629920E-02-3.23508740E-05 3 9.77416040E-09-1.18534670E-12-5.98606170E+03 2.97142750E+01 4 C5H11-2 C 5 H 11 0298.00 5000.00 1377.00 1 1.50998010E+01 2.37225330E-02-8.01388900E-06 1.23431040E-09-7.12300120E-14 2 -2.33420040E+03-5.29613980E+01 4.98943600E-01 5.09850180E-02-2.40687490E-05 3 3.59465210E-09 3.01383100E-13 3.40702370E+03 2.78600950E+01 4 C5H11-3 C 5 H 11 0298.00 5000.00 1377.00 1 1.50998010E+01 2.37225330E-02-8.01388900E-06 1.23431040E-09-7.12300120E-14 2 -2.33420040E+03-5.36508800E+01 4.98943600E-01 5.09850180E-02-2.40687490E-05 3 3.59465210E-09 3.01383100E-13 3.40702370E+03 2.71706140E+01 4 C6H9-D1D3R6 C 6H 9O 0 0G 298.00 5000.00 1392.00 1 0.15880305E+02 0.21369503E-01-0.72898867E-05 0.11298022E-08-0.65469623E-13 2 0.25491288E+05-0.52792776E+02-0.13458686E+01 0.62509464E-01-0.45476166E-04 3 0.17533103E-07-0.28069377E-11 0.31413623E+05 0.39453515E+02 4 C6H9-D1D3R5 C 6H 9O 0 0G 298.00 5000.00 1392.00 1 0.15723118E+02 0.21073959E-01-0.71034437E-05 0.10927013E-08-0.63010332E-13 2 0.24113308E+05-0.51518310E+02-0.88421378E+00 0.57299474E-01-0.36170254E-04 3 0.11204961E-07-0.13331361E-11 0.30103472E+05 0.38529265E+02 4 C6H9-D1D5R3 C 6H 9O 0 0G 298.00 5000.00 1392.00 1 0.23325953E+02 0.96111210E-02-0.10454986E-05-0.14941420E-09 0.89528610E-14 2 0.19315252E+05-0.96682885E+02 0.26745270E+00 0.51117452E-01-0.16275098E-04 3 -0.69677826E-08 0.15315886E-11 0.27874809E+05 0.30369005E+02 4 C6H10-D1D3 C 6H 10O 0 0G 298.00 5000.00 1392.00 1 0.16301131E+02 0.23509054E-01-0.80167757E-05 0.12421155E-08-0.71963193E-13 2 0.42466200E+03-0.58601365E+02-0.21146601E+01 0.67062399E-01-0.47957570E-04 3 0.18172744E-07-0.28647247E-11 0.68008678E+04 0.40170405E+02 4 C6H10-D1D4 C 6H 10O 0 0G 298.00 5000.00 1392.00 1 0.16238061E+02 0.23455490E-01-0.79758607E-05 0.12334895E-08-0.71373333E-13 2 0.39840600E+03-0.58329804E+02-0.12497230E+01 0.63473942E-01-0.43016290E-04 3 0.15259063E-07-0.22424768E-11 0.65787348E+04 0.35925885E+02 4 C6H10O-D1E45 C 6H 10O 1 0G 298.00 5000.00 1392.00 1 0.20249596E+02 0.23139788E-01-0.79854987E-05 0.12472125E-08-0.72662952E-13 2 -0.15406936E+05-0.79968565E+02-0.45598943E+01 0.87506241E-01-0.73430113E-04 3 0.31954782E-07-0.56154694E-11-0.74222162E+04 0.51015833E+02 4 C6H10O-D1E35 C 6H 10O 1 0 298.000 5000.000 1392.00 1 0.19545226E+02 0.23946204E-01-0.82160347E-05 0.12782576E-08-0.74271407E-13 2 -0.15707290E+05-0.78528625E+02-0.62268652E+01 0.91281091E-01-0.76883341E-04 3 0.33459820E-07-0.58576919E-11-0.74931212E+04 0.57314361E+02 4 C6H10O-D1E34 C 6H 10O 1 0 298.000 5000.000 1392.00 1 0.20249596E+02 0.23139788E-01-0.79854987E-05 0.12472125E-08-0.72662952E-13 2 -0.15406936E+05-0.79968565E+02-0.45598943E+01 0.87506241E-01-0.73430113E-04 3 0.31954782E-07-0.56154694E-11-0.74222162E+04 0.51015833E+02 4 C6H10O-D1E36 C 6H 10O 1 0 298.000 5000.000 1392.00 1 0.18730747E+02 0.25336127E-01-0.87562777E-05 0.13689399E-08-0.79809404E-13 2 -0.23793411E+05-0.75421899E+02-0.77591436E+01 0.92880981E-01-0.76159231E-04 3 0.32440209E-07-0.56039368E-11-0.15149126E+05 0.64854499E+02 4 C6H10O-D1E46 C 6H 10O 1 0 298.000 5000.000 1392.00 1 0.19002872E+02 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0.41881300E+01 0.79464934E-01-0.59094845E-04 3 0.23647981E-07-0.39768138E-11-0.14222890E+05 0.21242179E+02 4 C6H11O4-D1HP5P3 C 6H 11O 4 0G 298.000 5000.000 1392.00 1 0.26375977E+02 0.26716609E-01-0.92779007E-05 0.14546647E-08-0.84961574E-13 2 -0.23600636E+05-0.97668966E+02 0.33269184E+01 0.84557018E-01-0.66950828E-04 3 0.28406401E-07-0.49891788E-11-0.15873284E+05 0.24904716E+02 4 C6H11O4-D1HP5P4 C 6H 11O 4 0G 298.000 5000.000 1392.00 1 0.26375977E+02 0.26716609E-01-0.92779007E-05 0.14546647E-08-0.84961574E-13 2 -0.23600636E+05-0.98358445E+02 0.33269184E+01 0.84557018E-01-0.66950828E-04 3 0.28406401E-07-0.49891788E-11-0.15873284E+05 0.24215234E+02 4 C6H11O4-D1HP5P6 C 6H 11O 4 0G 298.000 5000.000 1392.00 1 0.26016144E+02 0.27123096E-01-0.94406727E-05 0.14824397E-08-0.86675194E-13 2 -0.21800783E+05-0.95039984E+02 0.41881300E+01 0.79464934E-01-0.59094845E-04 3 0.23647981E-07-0.39768138E-11-0.14222890E+05 0.21931660E+02 4 C6H11O4-D1HP6P3 C 6H 11O 4 0G 298.000 5000.000 1392.00 1 0.26015734E+02 0.27122350E-01-0.94401647E-05 0.14823339E-08-0.86667944E-13 2 -0.21799722E+05-0.95035496E+02 0.42027072E+01 0.79409561E-01-0.59019164E-04 3 0.23602909E-07-0.39670406E-11-0.14225359E+05 0.21862131E+02 4 C6H11O4-D1HP6P4 C 6H 11O 4 0G 298.000 5000.000 1392.00 1 0.26015734E+02 0.27122350E-01-0.94401647E-05 0.14823339E-08-0.86667944E-13 2 -0.21799722E+05-0.95724975E+02 0.42027072E+01 0.79409561E-01-0.59019164E-04 3 0.23602909E-07-0.39670406E-11-0.14225359E+05 0.21172649E+02 4 C6H11O4-D1HP6P5 C 6H 11O 4 0G 298.000 5000.000 1392.00 1 0.26015734E+02 0.27122350E-01-0.94401647E-05 0.14823339E-08-0.86667944E-13 2 -0.21799722E+05-0.95035496E+02 0.42027072E+01 0.79409561E-01-0.59019164E-04 3 0.23602909E-07-0.39670406E-11-0.14225359E+05 0.21862131E+02 4 C6H12-D1 C 6H 12O 0 0G 298.000 5000.000 1392.00 1 0.17833753E+02 0.26737766E-01-0.91003677E-05 0.14081977E-08-0.81512424E-13 2 -0.14206286E+05-0.68381885E+02-0.13527521E+01 0.69865543E-01-0.45940802E-04 3 0.15696734E-07-0.22129618E-11-0.73436862E+04 0.35312069E+02 4 END