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Author(s):   Graterol, M.; Rotinov, A.; Cordova, T.; Chuchani, G.
Title:   Experimental and theoretical studies of the elimination kinetics of 3-hydroxy-3-methyl-2-butanone in the gas phase
Journal:   J. Phys. Org. Chem.
Volume:   18
Page(s):   595 - 601
Year:   2005
Reference type:   Journal article
Squib:   2005GRA/ROT595-601

Reaction:   CH3C(O)C(OH)(CH3)2(CH3)2CO + CH3CHO
Reaction order:   1
Temperature:   713 - 762 K
Pressure:  0.11 - 0.27 bar
Rate expression:   1.1x1013 [±2.7x1013 s-1] e-229700 [±5300 J/mole]/RT
Category:  Experiment
Data type:   Absolute value measured directly
Pressure dependence:   None reported
Experimental procedure:   Static or low flow - Data taken vs time
Excitation technique:   Thermal
Time resolution:   In real time
Analytical technique:   Pressure measurement
Comments:   Pyrolysis reaction carried out in seasoned vessels in the presence of a two-fold excess of toluene.
Acetone product yield also measured by gas chromatography.

The kinetics were also investigated by transition state theory using potential energy surfaces obtained with RHF, MP2, and B3LYP methods and 6-31G, 6-31G*, and 6-31G** basis sets. Calculated Arhenius expressions were compared with the experimental results.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
713 1.61E-4
725 3.11E-4
750 1.11E-3
762 2.02E-3