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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-methyl-4-hydroxy-4,5-dihydro-furan-5-ylperoxy → cis-2-methyl-5-hydroperoxy-4,5-dihydro-furan-5-yloxy
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
3.07x1010 [s-1] (T/298 K)1.06 e-76567 [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 | 1.44E-3 |
| 400 | 4.22E0 |
| 500 | 5.34E2 |
| 600 | 1.39E4 |
| 700 | 1.47E5 |
| 800 | 8.77E5 |
| 900 | 3.57E6 |
| 1000 | 1.11E7 |
| 1100 | 2.84E7 |
| 1200 | 6.25E7 |
| 1300 | 1.23E8 |
| 1400 | 2.20E8 |
| 1500 | 3.68E8 |
| 1600 | 5.78E8 |
| 1700 | 8.65E8 |
| 1800 | 1.24E9 |
| 1900 | 1.72E9 |
| 2000 | 2.31E9 |
| 2100 | 3.04E9 |
| 2200 | 3.89E9 |
| 2300 | 4.89E9 |
| 2400 | 6.05E9 |
| 2500 | 7.36E9 |