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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-Methylfuran1-butyne + CO
Reaction order:   1
Temperature:   1400 - 2200 K
Pressure:  0.16 bar
Rate expression:   4.45x1031 [s-1] (T/298 K)-17.57 e-452449 [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 9.16E2
1450 1.89E3
1500 3.64E3
1550 6.59E3
1600 1.13E4
1650 1.84E4
1700 2.88E4
1750 4.32E4
1800 6.24E4
1850 8.73E4
1900 1.19E5
1950 1.57E5
2000 2.02E5
2050 2.54E5
2100 3.12E5
2150 3.78E5
2200 4.48E5