Modified Trouton's rule for predicting the entropy of boiling

Paul B. Myrdal; Joseph F. Krzyzaniak; Samuel H. Yalkowsky

doi:10.1021/ie950147c

Modified Trouton's rule for predicting the entropy of boiling

Paul B. Myrdal, Joseph F. Krzyzaniak, Samuel H. Yalkowsky

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29 Scopus citations

Abstract

Simple modifications of Trouton's rule for estimating the entropy of boiling of organic compounds are presented. An empirical equation is developed which expresses the entropy of boiling as a function of molecular flexibility and hydrogen bonding. This equation, which enables the simple yet reasonable estimate of entropy of boiling directly from molecular structure, was generated from a training set of 850 structurally diverse compounds. The average absolute percent error for a test set of 88 compounds is 2.5% which is more accurate than Trouton's rule.

Original language	English (US)
Pages (from-to)	1788-1792
Number of pages	5
Journal	Industrial and Engineering Chemistry Research
Volume	35
Issue number	5
DOIs	https://doi.org/10.1021/ie950147c
State	Published - May 1996

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering
Industrial and Manufacturing Engineering

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abstract = "Simple modifications of Trouton's rule for estimating the entropy of boiling of organic compounds are presented. An empirical equation is developed which expresses the entropy of boiling as a function of molecular flexibility and hydrogen bonding. This equation, which enables the simple yet reasonable estimate of entropy of boiling directly from molecular structure, was generated from a training set of 850 structurally diverse compounds. The average absolute percent error for a test set of 88 compounds is 2.5% which is more accurate than Trouton's rule.",

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AU - Myrdal, Paul B.

AU - Krzyzaniak, Joseph F.

AU - Yalkowsky, Samuel H.

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N2 - Simple modifications of Trouton's rule for estimating the entropy of boiling of organic compounds are presented. An empirical equation is developed which expresses the entropy of boiling as a function of molecular flexibility and hydrogen bonding. This equation, which enables the simple yet reasonable estimate of entropy of boiling directly from molecular structure, was generated from a training set of 850 structurally diverse compounds. The average absolute percent error for a test set of 88 compounds is 2.5% which is more accurate than Trouton's rule.

AB - Simple modifications of Trouton's rule for estimating the entropy of boiling of organic compounds are presented. An empirical equation is developed which expresses the entropy of boiling as a function of molecular flexibility and hydrogen bonding. This equation, which enables the simple yet reasonable estimate of entropy of boiling directly from molecular structure, was generated from a training set of 850 structurally diverse compounds. The average absolute percent error for a test set of 88 compounds is 2.5% which is more accurate than Trouton's rule.

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Modified Trouton's rule for predicting the entropy of boiling

Abstract

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