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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:
penta-2,3-dienal → 2-Methylfuran
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
6.99x105 [s-1] (T/298 K)4.54 e-125938 [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 | 8.52E-17 |
| 400 | 9.54E-11 |
| 500 | 5.11E-7 |
| 600 | 1.82E-4 |
| 700 | 1.35E-2 |
| 800 | 3.71E-1 |
| 900 | 5.19E0 |
| 1000 | 4.50E1 |
| 1100 | 2.75E2 |
| 1200 | 1.29E3 |
| 1300 | 4.88E3 |
| 1400 | 1.57E4 |
| 1500 | 4.42E4 |
| 1600 | 1.11E5 |
| 1700 | 2.56E5 |
| 1800 | 5.45E5 |
| 1900 | 1.08E6 |
| 2000 | 2.04E6 |
| 2100 | 3.65E6 |
| 2200 | 6.25E6 |
| 2300 | 1.03E7 |
| 2400 | 1.65E7 |
| 2500 | 2.55E7 |