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Title: Thermal Decomposition of 1-Pentanol and Its Isomers: A Theoretical Study
Journal: J. Phys. Chem. A
Volume: 116
Page(s): 9238 - 9244
Year: 2012
Book Title: ''
Editor: ''
Publisher: ''
Publisher address: ''
Comments: ''
Reference type: Journal article
Squib: 2012ZHA/YE9238-9244
Reaction:
iso-C3H7 + HOCH2CH2· → 3-methyl-1-butanol
Reaction order:
2
Temperature:
800 - 2000
K
Pressure: 1.01E-2 - 101 bar
Rate expression:
2.63x10-13 [cm3/molecule s] (T/298 K)0.31 e31844 [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 reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Modified Arrhenius expressions for individual pressures are presented in the supporting information. The quoted expression is for the high pressure limit. Units of the activation energy are not given and are assumed here to be Kelvins.
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Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 800 | 4.29E-11 |
| 900 | 2.62E-11 |
| 1000 | 1.77E-11 |
| 1100 | 1.29E-11 |
| 1200 | 9.89E-12 |
| 1300 | 7.93E-12 |
| 1400 | 6.58E-12 |
| 1500 | 5.60E-12 |
| 1600 | 4.87E-12 |
| 1700 | 4.31E-12 |
| 1800 | 3.87E-12 |
| 1900 | 3.52E-12 |
| 2000 | 3.24E-12 |