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Author(s):   Davis, A. C.; Sarathy, S. M.
Title:   Computational Study of the Combustion and Atmospheric Decomposition of 2-Methylfuran
Journal:   J. Phys. Chem. A
Volume:   117
Page(s):   7670 - 7685
Year:   2013
Reference type:   Journal article
Squib:   2013DAV/SAR7670-7685

Reaction:   3-methyl-3,4-dihydrofuran-2-yl carbene → 2-Methylfuran
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.77x1012 [s-1] (T/298 K)0.57 e-89119 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 5.41E-4
400 4.83E0
500 1.17E3
600 4.61E4
700 6.46E5
800 4.72E6
900 2.24E7
1000 7.82E7
1100 2.19E8
1200 5.18E8
1300 1.08E9
1400 2.03E9
1500 3.51E9
1600 5.69E9
1700 8.74E9
1800 1.28E10
1900 1.81E10
2000 2.47E10
2100 3.28E10
2200 4.24E10
2300 5.38E10
2400 6.69E10
2500 8.19E10