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Author(s):   Tranter, R.S.; Lynch, P.T.; Randazzo, J.B.; Lockhart, J.P.A.; Chen, X.; Goldsmith, C.F.
Title:   High temperature pyrolysis of 2-methyl furan
Journal:   Phys. Chem. Chem. Phys.
Volume:   20
Page(s):   10826 - 10837
Year:   2018
Reference type:   Journal article
Squib:   2018TRA/LYN10826-10837

Reaction:   2-MethylfuranCO + ·CH3 + CH2=C=CH
Reaction order:   1
Temperature:   1600 - 2200 K
Pressure:  0.16 bar
Rate expression:   8.75x1021 [s-1] (T/298 K)-9.78 e-343063 [J/mole]/RT
Category:  Theory
Data type:   RRK(M) extrapolation
Pressure dependence:   Rate constant is pressure dependent
Experimental procedure:   Shock tube
Excitation technique:   Thermal
Time resolution:   In real time
Analytical technique:   Laser schlieren
Comments:   Reaction potential energy surface was studied using quantum chemistry and reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Model parameters were adjusted to reproduce experimental data. Modified Arrhenius expressions are presented for individual pressures of 60, 120, and 240 Torr. The quoted expression is for 120 Torr.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
1600 4.02E3
1650 6.50E3
1700 1.01E4
1750 1.53E4
1800 2.23E4
1850 3.17E4
1900 4.39E4
1950 5.94E4
2000 7.87E4
2050 1.02E5
2100 1.31E5
2150 1.64E5
2200 2.02E5