Molecular Symmetry And Related Properties

R. M. Dannenfelser; N. Surendran; S. H. Yalkowsky

doi:10.1080/10629369308029892

Molecular Symmetry And Related Properties

R. M. Dannenfelser, N. Surendran, S. H. Yalkowsky

Pharmacology and Toxicology

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Abstract

The molecular rotational symmetry number, σ, is defined and evaluated for a wide range of rigid organic compounds. Molecular symmetry is an important determinant of a variety of properties of crystalline substances, It is shown that the entropy of melting, △Sm, is related to symmetry by △Sm= 13.5-R Inσ. Since molecular symmetry plays an important role in the determination of the entropy of melting it is also important in determining vapor pressure and ideal solubility, both of which depend upon entropy of melting.

Original language	English (US)
Pages (from-to)	273-292
Number of pages	20
Journal	SAR and QSAR in Environmental Research
Volume	1
Issue number	4
DOIs	https://doi.org/10.1080/10629369308029892
State	Published - Dec 1 1993

Keywords

entropy of melting
estimation
prediction

ASJC Scopus subject areas

Bioengineering
Molecular Medicine
Drug Discovery

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10.1080/10629369308029892

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title = "Molecular Symmetry And Related Properties",

abstract = "The molecular rotational symmetry number, σ, is defined and evaluated for a wide range of rigid organic compounds. Molecular symmetry is an important determinant of a variety of properties of crystalline substances, It is shown that the entropy of melting, △Sm, is related to symmetry by △Sm= 13.5-R Inσ. Since molecular symmetry plays an important role in the determination of the entropy of melting it is also important in determining vapor pressure and ideal solubility, both of which depend upon entropy of melting.",

keywords = "entropy of melting, estimation, prediction",

author = "Dannenfelser, {R. M.} and N. Surendran and Yalkowsky, {S. H.}",

note = "Funding Information: Financial support for this research was provided by the Environmental Protection Agency (EPA) grant #R817475-01. The contents of this paper do not necessarily reflect the views and policies of EPA.",

year = "1993",

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AU - Dannenfelser, R. M.

AU - Surendran, N.

AU - Yalkowsky, S. H.

N1 - Funding Information: Financial support for this research was provided by the Environmental Protection Agency (EPA) grant #R817475-01. The contents of this paper do not necessarily reflect the views and policies of EPA.

PY - 1993/12/1

Y1 - 1993/12/1

N2 - The molecular rotational symmetry number, σ, is defined and evaluated for a wide range of rigid organic compounds. Molecular symmetry is an important determinant of a variety of properties of crystalline substances, It is shown that the entropy of melting, △Sm, is related to symmetry by △Sm= 13.5-R Inσ. Since molecular symmetry plays an important role in the determination of the entropy of melting it is also important in determining vapor pressure and ideal solubility, both of which depend upon entropy of melting.

AB - The molecular rotational symmetry number, σ, is defined and evaluated for a wide range of rigid organic compounds. Molecular symmetry is an important determinant of a variety of properties of crystalline substances, It is shown that the entropy of melting, △Sm, is related to symmetry by △Sm= 13.5-R Inσ. Since molecular symmetry plays an important role in the determination of the entropy of melting it is also important in determining vapor pressure and ideal solubility, both of which depend upon entropy of melting.

KW - entropy of melting

KW - estimation

KW - prediction

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JO - SAR and QSAR in Environmental Research

JF - SAR and QSAR in Environmental Research

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Molecular Symmetry And Related Properties

Abstract

Keywords

ASJC Scopus subject areas

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