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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:   trans-2-hydroxy-2-methyl-2,3-dihydro-furan-3-ylperoxy → (Z)-3-oxopropenyl acetate + ·OH
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   8.02x102 [s-1] (T/298 K)7.80 e-56902 [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-7
400 2.96E-4
500 5.16E-2
600 2.10E0
700 3.56E1
800 3.42E2
900 2.22E3
1000 1.08E4
1100 4.23E4
1200 1.40E5
1300 4.05E5
1400 1.05E6
1500 2.50E6
1600 5.49E6
1700 1.13E7
1800 2.21E7
1900 4.12E7
2000 7.37E7
2100 1.27E8
2200 2.11E8
2300 3.42E8
2400 5.40E8
2500 8.32E8