期刊
JOURNAL OF CHEMICAL THERMODYNAMICS
卷 40, 期 9, 页码 1428-1432出版社
ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jct.2008.05.001
关键词
Carbonates; Thermochemistry; Combustion calorimetry; Enthalpy of formation; Enthalpy of vaporization; Ab initio calculations
资金
- Research Training Group New Methods for Sustainability in Catalysis and Technique (DFG)
The standard molar enthalpies of formation of ethylene carbonate, propylene carbonate, and butylene carbonate were measured using combustion calorimetry. Ab initio calculations of molar enthalpies of formation of alkylene carbonates were performed using the G3MP2 method. The calculated values are in excellent agreement with available experimental data. Ring strain corrections were quantified for the refinement of the group-contribution method for prediction of enthalpies of formation and vaporization of alkylene carbonates. (C) 2008 Elsevier Ltd. All rights reserved.
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