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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-3-hydroxy-2-hydroperoxy-2,3-dihydro-furan-2-yl)-methyl → cis-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   5.8x107 [s-1] (T/298 K)3.50 e-53555 [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 2.81E-2
400 1.65E1
500 9.02E2
600 1.46E4
700 1.16E5
800 5.86E5
900 2.16E6
1000 6.40E6
1100 1.61E7
1200 3.55E7
1300 7.09E7
1400 1.31E8
1500 2.27E8
1600 3.71E8
1700 5.82E8
1800 8.77E8
1900 1.28E9
2000 1.81E9
2100 2.51E9
2200 3.39E9
2300 4.50E9
2400 5.87E9
2500 7.54E9