Calorimetric and Computational Study of the Heat of Reaction for Propylene Oxide Hydrolysis and Ozonolysis

Thursday, November 12, 2009: 10:36 AM
Jackson A (Gaylord Opryland Hotel)

Ayman D. Allian, Global Pharmaceutical Research and Development, Abbott Laboratories, North Chicago, IL
Steve Richter, Global Pharmaceutical Research and Development, Abbott Laboratories, North Chicago, IL
Travis B. Dunn, Global Pharmaceutical Research and Development, Abbott Laboratories, North Chicago, IL

In process safety, the accuracy of the calorimetric measurements is crucial for safe handling and the scale up of the investigated reaction. We demonstrate that measured heats of reaction via calorimetry can be authenticated using computational chemistry. In the current study, experimental heat of reaction were measured for two reactions namely propylene oxide hydrolysis and alkene ozonolysis at 296.15 and 228.15 K respectively. The heat flow profile for ethylene oxide hydrolysis and the ozonolysis of styrene were experimentally measured using the Omnical SuperCRC and Mettler-Toledo RC1 calorimeters. The reaction enthalpies of these reactions were also computed using high-precision CBS-QB3 calculations. For both reactions, there was an excellent agreement between computational and experimental results.

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