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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-hydroxy-2-methyl-2,3-dihydro-furan-3-ylperoxy → (Z)-3-oxopropenyl acetate + ·OH
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   2.95x104 [s-1] (T/298 K)6.32 e-14644 [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 8.67E1
400 2.32E3
500 2.29E4
600 1.30E5
700 5.26E5
800 1.67E6
900 4.50E6
1000 1.07E7
1100 2.28E7
1200 4.52E7
1300 8.40E7
1400 1.48E8
1500 2.49E8
1600 4.02E8
1700 6.30E8
1800 9.57E8
1900 1.42E9
2000 2.05E9
2100 2.92E9
2200 4.06E9
2300 5.57E9
2400 7.53E9
2500 1.00E10