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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-MethylfuranCH3CCH + H2C=C=O
Reaction order:   1
Temperature:   1400 - 2200 K
Pressure:  0.16 bar
Rate expression:   7.56x1034 [s-1] (T/298 K)-20.50 e-546435 [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 5.21E0
1450 1.28E1
1500 2.90E1
1550 6.08E1
1600 1.19E2
1650 2.20E2
1700 3.86E2
1750 6.42E2
1800 1.02E3
1850 1.57E3
1900 2.31E3
1950 3.29E3
2000 4.55E3
2050 6.11E3
2100 8.00E3
2150 1.02E4
2200 1.28E4