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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:   2-methyl-4,5-dihydrofuran-5-yl carbene → 2-Methylfuran
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   9.83x1011 [s-1] (T/298 K)0.87 e-36401 [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 4.54E5
400 2.24E7
500 2.43E8
600 1.23E9
700 3.97E9
800 9.75E9
900 1.98E10
1000 3.54E10
1100 5.72E10
1200 8.60E10
1300 1.22E11
1400 1.66E11
1500 2.17E11
1600 2.75E11
1700 3.41E11
1800 4.13E11
1900 4.92E11
2000 5.77E11
2100 6.68E11
2200 7.65E11
2300 8.67E11
2400 9.74E11
2500 1.09E12