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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-2-methyl-3-hydroxy-2,3-dihydro-furan-2-ylperoxy → 2-methylene-3-furanol + HO2
Reaction order:
1
Temperature:
300 - 2500
K
Rate expression:
3.51x1012 [s-1] (T/298 K)1.24 e-122173 [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 | 1.89E-9 |
| 400 | 5.62E-4 |
| 500 | 1.15E0 |
| 600 | 1.93E2 |
| 700 | 7.74E3 |
| 800 | 1.26E5 |
| 900 | 1.12E6 |
| 1000 | 6.54E6 |
| 1100 | 2.80E7 |
| 1200 | 9.49E7 |
| 1300 | 2.69E8 |
| 1400 | 6.61E8 |
| 1500 | 1.45E9 |
| 1600 | 2.90E9 |
| 1700 | 5.36E9 |
| 1800 | 9.30E9 |
| 1900 | 1.53E10 |
| 2000 | 2.40E10 |
| 2100 | 3.61E10 |
| 2200 | 5.26E10 |
| 2300 | 7.43E10 |
| 2400 | 1.02E11 |
| 2500 | 1.37E11 |