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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-3-hydroxy-2,3-dihydro-furan-2-ylperoxy → cis-2-methyl-2-hydroperoxy-2,3-dihydro-furan-3-yloxy
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   3.59x1010 [s-1] (T/298 K)0.98 e-79914 [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 4.40E-4
400 1.76E0
500 2.67E2
600 7.87E3
700 9.02E4
800 5.72E5
900 2.44E6
1000 7.87E6
1100 2.07E7
1200 4.67E7
1300 9.36E7
1400 1.71E8
1500 2.88E8
1600 4.59E8
1700 6.93E8
1800 1.00E9
1900 1.40E9
2000 1.90E9
2100 2.50E9
2200 3.23E9
2300 4.07E9
2400 5.05E9
2500 6.17E9