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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:   cis-5-hydroxy-2-methyl-4,5-dihydro-furan-4-ylperoxy → cis-2-methyl-4-hydroperoxy-4,5-dihydro-furan-5-yloxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.81x1010 [s-1] (T/298 K)1.16 e-70291 [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 1.05E-2
400 1.69E1
500 1.50E3
600 3.10E4
700 2.77E5
800 1.46E6
900 5.43E6
1000 1.57E7
1100 3.78E7
1200 7.94E7
1300 1.50E8
1400 2.60E8
1500 4.21E8
1600 6.45E8
1700 9.44E8
1800 1.33E9
1900 1.81E9
2000 2.40E9
2100 3.11E9
2200 3.94E9
2300 4.91E9
2400 6.01E9
2500 7.25E9