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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:   5-hydroxy-2-methyl-4-hydroperoxy-4,5-dihydro-furan-5-yl → trans-5-hydroxy-2-methyl-4,5-dihydro-furan-4-ylperoxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   2.58x109 [s-1] (T/298 K)2.08 e-68618 [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 2.95E-3
400 5.21E0
500 5.13E2
600 1.17E4
700 1.15E5
800 6.65E5
900 2.67E6
1000 8.33E6
1100 2.15E7
1200 4.82E7
1300 9.66E7
1400 1.77E8
1500 3.03E8
1600 4.89E8
1700 7.51E8
1800 1.11E9
1900 1.58E9
2000 2.18E9
2100 2.94E9
2200 3.87E9
2300 5.00E9
2400 6.34E9
2500 7.92E9