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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:
2-methyl-4,5-dihydrofuran-5-yl carbene → 2-Methylfuran
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
9.83x1011 [s-1] (T/298 K)0.87 e-36401 [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 | 4.54E5 |
| 400 | 2.24E7 |
| 500 | 2.43E8 |
| 600 | 1.23E9 |
| 700 | 3.97E9 |
| 800 | 9.75E9 |
| 900 | 1.98E10 |
| 1000 | 3.54E10 |
| 1100 | 5.72E10 |
| 1200 | 8.60E10 |
| 1300 | 1.22E11 |
| 1400 | 1.66E11 |
| 1500 | 2.17E11 |
| 1600 | 2.75E11 |
| 1700 | 3.41E11 |
| 1800 | 4.13E11 |
| 1900 | 4.92E11 |
| 2000 | 5.77E11 |
| 2100 | 6.68E11 |
| 2200 | 7.65E11 |
| 2300 | 8.67E11 |
| 2400 | 9.74E11 |
| 2500 | 1.09E12 |