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

Rose Marie Dannenfelser, Samuel H Yalkowsky

Research output: Contribution to journalArticle

104 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)1483-1486
Number of pages4
JournalIndustrial and Engineering Chemistry Research
Volume35
Issue number4
StatePublished - Apr 1996

Fingerprint

Molecular structure
entropy
Melting
Entropy
melting
symmetry
method
effect

ASJC Scopus subject areas

  • Chemical Engineering (miscellaneous)
  • Environmental Science(all)
  • Polymers and Plastics

Cite this

Estimation of Entropy of Melting from Molecular Structure : A Non-Group Contribution Method. / Dannenfelser, Rose Marie; Yalkowsky, Samuel H.

In: Industrial and Engineering Chemistry Research, Vol. 35, No. 4, 04.1996, p. 1483-1486.

Research output: Contribution to journalArticle

@article{adf60cf94dd147c8b8a55ab4fbb47a2b,
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",
month = "4",
language = "English (US)",
volume = "35",
pages = "1483--1486",
journal = "Industrial & Engineering Chemistry Product Research and Development",
issn = "0888-5885",
publisher = "American Chemical Society",
number = "4",

}

TY - JOUR

T1 - Estimation of Entropy of Melting from Molecular Structure

T2 - A Non-Group Contribution Method

AU - Dannenfelser, Rose Marie

AU - Yalkowsky, Samuel H

PY - 1996/4

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.

UR - http://www.scopus.com/inward/record.url?scp=0000602569&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000602569&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0000602569

VL - 35

SP - 1483

EP - 1486

JO - Industrial & Engineering Chemistry Product Research and Development

JF - Industrial & Engineering Chemistry Product Research and Development

SN - 0888-5885

IS - 4

ER -