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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-MethylfuranVinylacetylene + HCO +
Reaction order:   1
Temperature:   1400 - 2200 K
Pressure:  0.16 bar
Rate expression:   8.26x1036 [s-1] (T/298 K)-21.79 e-615836 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
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. 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]
1400 1.99E-1
1450 5.75E-1
1500 1.51E0
1550 3.63E0
1600 8.08E0
1650 1.68E1
1700 3.29E1
1750 6.07E1
1800 1.06E2
1850 1.78E2
1900 2.86E2
1950 4.41E2
2000 6.56E2
2050 9.45E2
2100 1.32E3
2150 1.80E3
2200 2.38E3