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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-5-hydroperoxy-4,5-dihydro-furan-5-yloxy → trans-2-methyl-4-hydroxy-4,5-dihydro-furan-5-ylperoxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.15x1010 [s-1] (T/298 K)1.05 e-18828 [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 6.12E6
400 5.46E7
500 2.14E8
600 5.52E8
700 1.11E9
800 1.92E9
900 2.97E9
1000 4.27E9
1100 5.80E9
1200 7.54E9
1300 9.48E9
1400 1.16E10
1500 1.39E10
1600 1.64E10
1700 1.89E10
1800 2.17E10
1900 2.45E10
2000 2.74E10
2100 3.05E10
2200 3.36E10
2300 3.68E10
2400 4.01E10
2500 4.35E10