Estimation of entropy of melting from molecular structure: A non-group contribution method

被引：130

作者：

Dannenfelser, RM ^{[1
]}

Yalkowsky, SH ^{[1
]}

机构：

[1] UNIV ARIZONA,COLL PHARM,TUCSON,AZ 85721

来源：

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH | 1996年 / 35卷 / 04期

关键词：

D O I：

10.1021/ie940581z

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

The total entropy of melting for a variety of compounds is estimated by a modification of Walden's rule. This modification accounts for the effects of both molecular rotational symmetry and molecular flexibility upon entropy. The simple semiempirical equation gives an average error of 12.5 J/K . mol when applied to more than 930 different compounds.

引用

页码：1483 / 1486

页数：4

共 15 条

[11]

Nikolaev P. N., 1967, ZH FIZ KHIM, V41, P1294

[12] GROUP-CONTRIBUTION METHODS FOR PREDICTING THE MELTING-POINTS AND BOILING POINTS OF AROMATIC-COMPOUNDS [J].