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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-5-yl carbene
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.62x1012 [s-1] (T/298 K)1.23 e-264847 [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 1.26E-34
400 6.07E-23
500 6.60E-16
600 3.37E-11
700 8.02E-8
800 2.79E-5
900 2.69E-3
1000 1.06E-1
1100 2.15E0
1200 2.67E1
1300 2.27E2
1400 1.43E3
1500 7.10E3
1600 2.90E4
1700 1.01E5
1800 3.06E5
1900 8.30E5
2000 2.04E6
2100 4.64E6
2200 9.78E6
2300 1.94E7
2400 3.64E7
2500 6.50E7