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Author(s):   Zhang, Y. J.; Chao, K.; Sun, J. Y.; Su, Z. M.; Pan, X. M.; Zhang, J. P.; Wang, R. S.
Title:   Theoretical Study on the Gas Phase Reaction of Allyl Alcohol with Hydroxyl Radical
Journal:   J. Phys. Chem. A
Volume:   117
Page(s):   6629 - 6640
Year:   2013
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2013ZHA/CHA6629-6640

Reaction:   CH2=CHCH2OH + ·OH → HOCH2CH(·)CH2OH
Reaction order:   2
Temperature:   200 - 3000 K
Pressure:  1.01 bar
Rate expression:   7.19x10-11 [cm3/molecule s] (T/298 K)-0.15 e11110 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
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. The quoted expression is for 1 atm.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 6.09E-8
300 6.18E-9
400 1.94E-9
500 9.63E-10
600 6.00E-10
700 4.27E-10
800 3.29E-10
900 2.69E-10
1000 2.28E-10
1100 1.99E-10
1200 1.78E-10
1300 1.61E-10
1400 1.48E-10
1500 1.38E-10
1600 1.29E-10
1700 1.22E-10
1800 1.15E-10
1900 1.10E-10
2000 1.05E-10
2100 1.01E-10
2200 9.78E-11
2300 9.46E-11
2400 9.18E-11
2500 8.92E-11
2600 8.69E-11
2700 8.47E-11
2800 8.28E-11
2900 8.10E-11
3000 7.94E-11