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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-MethylfuranC2H2 + HCO + C2H3
Reaction order:   1
Temperature:   1400 - 2200 K
Pressure:  0.16 bar
Rate expression:   4.23x1036 [s-1] (T/298 K)-21.79 e-583252 [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 1.68E0
1450 4.40E0
1500 1.05E1
1550 2.33E1
1600 4.80E1
1650 9.27E1
1700 1.69E2
1750 2.92E2
1800 4.81E2
1850 7.60E2
1900 1.15E3
1950 1.69E3
2000 2.39E3
2050 3.28E3
2100 4.38E3
2150 5.70E3
2200 7.26E3