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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-2-methyl-2-hydroperoxy-2,3-dihydro-furan-3-yloxy → cis-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   1.45x1011 [s-1] (T/298 K)0.26 e418 [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 1.71E11
400 1.77E11
500 1.83E11
600 1.89E11
700 1.94E11
800 1.99E11
900 2.04E11
1000 2.08E11
1100 2.13E11
1200 2.17E11
1300 2.21E11
1400 2.24E11
1500 2.28E11
1600 2.31E11
1700 2.34E11
1800 2.38E11
1900 2.41E11
2000 2.43E11
2100 2.46E11
2200 2.49E11
2300 2.52E11
2400 2.54E11
2500 2.57E11