Estimation of Entropy of Melting from Molecular Structure: A Non-Group Contribution Method

Rose Marie Dannenfelser; Samuel H. Yalkowsky

doi:10.1021/ie940581z

Estimation of Entropy of Melting from Molecular Structure: A Non-Group Contribution Method

Rose Marie Dannenfelser
, Samuel H. Yalkowsky

Pharmacology and Toxicology

Research output: Contribution to journal › Article › peer-review

148 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	1483-1486
Number of pages	4
Journal	Industrial and Engineering Chemistry Research
Volume	35
Issue number	4
DOIs	https://doi.org/10.1021/ie940581z
State	Published - Apr 1996

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering
Industrial and Manufacturing Engineering

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title = "Estimation of Entropy of Melting from Molecular Structure: A Non-Group Contribution Method",

abstract = "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.",

author = "Dannenfelser, \{Rose Marie\} and Yalkowsky, \{Samuel H.\}",

year = "1996",

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Y1 - 1996/4

N2 - 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.

AB - 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.

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UR - https://www.scopus.com/pages/publications/0000602569#tab=citedBy

U2 - 10.1021/ie940581z

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M3 - Article

AN - SCOPUS:0000602569

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JO - Industrial and Engineering Chemistry Research

JF - Industrial and Engineering Chemistry Research

IS - 4

ER -

Estimation of Entropy of Melting from Molecular Structure: A Non-Group Contribution Method

Abstract

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