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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 |