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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-4-yl carbene → 2-Methylfuran
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   6.31x1011 [s-1] (T/298 K)1.07 e-41840 [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 3.30E4
400 2.97E6
500 4.67E7
600 3.04E8
700 1.19E9
800 3.36E9
900 7.67E9
1000 1.50E10
1100 2.63E10
1200 4.22E10
1300 6.35E10
1400 9.07E10
1500 1.24E11
1600 1.64E11
1700 2.11E11
1800 2.64E11
1900 3.24E11
2000 3.91E11
2100 4.64E11
2200 5.44E11
2300 6.30E11
2400 7.22E11
2500 8.20E11