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Title: Thermochemical properties, ΔHfo(298), So(298), and Cp degrees(T), for n-butyl and n-pentyl hydroperoxides and the alkyl and peroxy radicals, transition states, and kinetics for intramolecular hydrogen shift reactions of the peroxy radicals
Journal: AIAA J.
Volume: 111
Page(s): 6361 - 6377
Year: 2007
Reference type: Journal article
Squib: 2007ZHU/BOZ6361-6377
Reaction:
CH3CH2CH2CH2OO· → CH3CH2CH2CHO + ·OH
Reaction order:
1
Temperature:
300 - 2000
K
Rate expression:
2.43x1012 [s-1] (T/298 K)1.27 e-167360 [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 variational transition state theory with tunneling correction.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 300 | 1.78E-17 |
| 400 | 4.94E-10 |
| 500 | 1.54E-5 |
| 600 | 1.59E-2 |
| 700 | 2.34E0 |
| 800 | 1.01E2 |
| 900 | 1.92E3 |
| 1000 | 2.06E4 |
| 1100 | 1.45E5 |
| 1200 | 7.43E5 |
| 1300 | 2.99E6 |
| 1400 | 9.93E6 |
| 1500 | 2.83E7 |
| 1600 | 7.10E7 |
| 1700 | 1.61E8 |
| 1800 | 3.34E8 |
| 1900 | 6.44E8 |
| 2000 | 1.17E9 |