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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-Methylfuran → 2-methyl-4,5-dihydrofuran-4-yl carbene
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.28x1012 [s-1] (T/298 K)1.27 e-279073 [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 3.31E-37
400 6.70E-25
500 1.73E-17
600 1.57E-12
700 5.66E-9
800 2.69E-6
900 3.30E-4
1000 1.57E-2
1100 3.75E-1
1200 5.33E0
1300 5.08E1
1400 3.53E2
1500 1.90E3
1600 8.36E3
1700 3.10E4
1800 9.99E4
1900 2.86E5
2000 7.37E5
2100 1.74E6
2200 3.83E6
2300 7.86E6
2400 1.52E7
2500 2.81E7