A method for estimating the boiling points of organic compounds from their melting points

Andrea E. Walters; Paul B. Myrdal; Samuel H. Yalkowsky

doi:10.1016/0045-6535(95)00160-A

A method for estimating the boiling points of organic compounds from their melting points

Andrea E. Walters, Paul B. Myrdal, Samuel H. Yalkowsky

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8 Scopus citations

Abstract

A novel boiling point relationship has been derived from melting temperature and relevant structural features. In this model, the boiling points of 1419 organic compounds are calculated from their melting points, rotational symmetries, and from a simple atomic contribution scheme which includes all atoms and accounts for the donor hydrogen atoms in a hydrogen-bonding molecule. The regression gives a correlation coefficient (r²) of 0.913 and a standard error (s) of 28.1 K. Despite its simplicity, the proposed model is comparable in accuracy to two widely accepted boiling point estimation methods.

Original language	English (US)
Pages (from-to)	3001-3008
Number of pages	8
Journal	Chemosphere
Volume	31
Issue number	4
DOIs	https://doi.org/10.1016/0045-6535(95)00160-A
State	Published - Aug 1995

ASJC Scopus subject areas

Environmental Engineering
Environmental Chemistry
Chemistry(all)
Pollution
Health, Toxicology and Mutagenesis

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10.1016/0045-6535(95)00160-A

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abstract = "A novel boiling point relationship has been derived from melting temperature and relevant structural features. In this model, the boiling points of 1419 organic compounds are calculated from their melting points, rotational symmetries, and from a simple atomic contribution scheme which includes all atoms and accounts for the donor hydrogen atoms in a hydrogen-bonding molecule. The regression gives a correlation coefficient (r2) of 0.913 and a standard error (s) of 28.1 K. Despite its simplicity, the proposed model is comparable in accuracy to two widely accepted boiling point estimation methods.",

author = "Walters, {Andrea E.} and Myrdal, {Paul B.} and Yalkowsky, {Samuel H.}",

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AU - Myrdal, Paul B.

AU - Yalkowsky, Samuel H.

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Y1 - 1995/8

N2 - A novel boiling point relationship has been derived from melting temperature and relevant structural features. In this model, the boiling points of 1419 organic compounds are calculated from their melting points, rotational symmetries, and from a simple atomic contribution scheme which includes all atoms and accounts for the donor hydrogen atoms in a hydrogen-bonding molecule. The regression gives a correlation coefficient (r2) of 0.913 and a standard error (s) of 28.1 K. Despite its simplicity, the proposed model is comparable in accuracy to two widely accepted boiling point estimation methods.

AB - A novel boiling point relationship has been derived from melting temperature and relevant structural features. In this model, the boiling points of 1419 organic compounds are calculated from their melting points, rotational symmetries, and from a simple atomic contribution scheme which includes all atoms and accounts for the donor hydrogen atoms in a hydrogen-bonding molecule. The regression gives a correlation coefficient (r2) of 0.913 and a standard error (s) of 28.1 K. Despite its simplicity, the proposed model is comparable in accuracy to two widely accepted boiling point estimation methods.

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JO - Chemosphere

JF - Chemosphere

SN - 0045-6535

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A method for estimating the boiling points of organic compounds from their melting points

Abstract

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