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Applied Chemicals and Materials Division

Author(s):   Dong, X.; Ninnemann, E.; Ranasinghe, D.S.; Laich, A.; Greene, R.; Vasu, S.S.; Green, W.H.
Title:   Revealing the critical role of radical-involved pathways in high temperature cyclopentanone pyrolysis
Journal:   Combust. Flame
Volume:   216
Page(s):   280 - 292
Year:   2020
Reference type:   Journal article
Squib:   2020DON/NIN280-292

Reaction:   Cyclopentanone → ·CH2CH2CH2CH2C(=O)·
Reaction order:   1
Temperature:   1156 - 1416 K
Rate expression:   3.28x1018 [s-1] (T/298 K)-3.50 e-357000 [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.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
1156 2.11E0
1175 3.64E0
1200 7.24E0
1225 1.40E1
1250 2.62E1
1275 4.80E1
1300 8.57E1
1325 1.50E2
1350 2.55E2
1375 4.27E2
1400 7.00E2
1416 9.51E2