Molecular geometry and boiling related thermodynamic properties

被引：7
|
作者：
Lian, Bo [1 ]
Yalkowsky, Samuel H. [1 ]
机构：
[1] Univ Arizona, Coll Pharm, Dept Pharmaceut Sci, Tucson, AZ 85721 USA
来源：
JOURNAL OF CHEMICAL THERMODYNAMICS | 2012年 / 54卷
关键词：
Enthalpy of boiling; Entropy of boiling; Boiling temperature; Molecular geometric factor; Non-additive properties; Group contribution; ORGANIC-COMPOUNDS; VAPORIZATION; HEAT; ENTHALPY; PREDICTION; ENTROPY; POINT;
D O I：
10.1016/j.jct.2012.04.009
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
Boiling related thermodynamic properties are important parameters in research. In this study, a model integrating both additive groups and non-additive molecular geometric factors has been developed for the calculation of boiling enthalpy, entropy and temperature. The calculated values are in good agreement with the measured values of 470 compounds. This model provides a simple and accurate estimation of enthalpy of boiling, entropy of boiling and boiling temperatures with absolute average errors of 0.62 kJ/mol, 1.15 J/K . mol and 7.13 K respectively. (C) 2012 Elsevier Ltd. All rights reserved.
引用
收藏
页码：250 / 253
页数：4
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