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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:   trans-2-methyl-4-hydroperoxy-4,5-dihydro-furan-5-yloxy → trans-5-hydroxy-2-methyl-4,5-dihydro-furan-4-ylperoxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   2.52x109 [s-1] (T/298 K)1.19 e-30962 [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 1.03E4
400 3.25E5
500 2.72E6
600 1.17E7
700 3.41E7
800 7.78E7
900 1.50E8
1000 2.57E8
1100 4.05E8
1200 5.95E8
1300 8.31E8
1400 1.11E9
1500 1.44E9
1600 1.82E9
1700 2.24E9
1800 2.71E9
1900 3.22E9
2000 3.78E9
2100 4.38E9
2200 5.01E9
2300 5.69E9
2400 6.40E9
2500 7.15E9