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Author(s):   Sharath, N.; Reddy, K. P. J.; Arunan, E.
Title:   Thermal Decomposition of Propargyl Alcohol: Single Pulse Shock Tube Experimental and ab Initio Theoretical Study
Journal:   J. Phys. Chem. A
Volume:   118
Page(s):   5927 - 5938
Year:   2014
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2014SHA/RED5927-5938

Reaction:   CH2=C=CHOH → CH2=CHCHO
Reaction order:   1
Temperature:   953 - 1262 K
Rate expression:   1.55x1013 [s-1] e-235810 [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]
953 1.84E0
975 3.61E0
1000 7.46E0
1025 1.49E1
1050 2.88E1
1075 5.40E1
1100 9.83E1
1125 1.74E2
1150 3.02E2
1175 5.10E2
1200 8.43E2
1225 1.37E3
1250 2.17E3
1262 2.69E3