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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:
(trans-3-hydroxy-2-hydroperoxy-2,3-dihydro-furan-2-yl)-methyl → trans-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
1.56x108 [s-1] (T/298 K)3.19 e-50208 [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 | 2.89E-1 |
| 400 | 1.11E2 |
| 500 | 4.63E3 |
| 600 | 6.20E4 |
| 700 | 4.27E5 |
| 800 | 1.92E6 |
| 900 | 6.47E6 |
| 1000 | 1.77E7 |
| 1100 | 4.16E7 |
| 1200 | 8.67E7 |
| 1300 | 1.65E8 |
| 1400 | 2.91E8 |
| 1500 | 4.84E8 |
| 1600 | 7.64E8 |
| 1700 | 1.16E9 |
| 1800 | 1.69E9 |
| 1900 | 2.40E9 |
| 2000 | 3.31E9 |
| 2100 | 4.47E9 |
| 2200 | 5.91E9 |
| 2300 | 7.67E9 |
| 2400 | 9.80E9 |
| 2500 | 1.23E10 |