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Sci Total Environ. 1991 Dec;109-110:59-68.

The QSAR prediction of melting point, a property of environmental relevance.

Author information

1
School of Health Sciences, Liverpool Polytechnic, United Kingdom.

Abstract

Melting point is an important environmental parameter, since it affects solubility. The melting point of a compound is controlled primarily by intermolecular forces and molecular symmetry. This study shows that it is possible to predict the melting points of a series of 42 anilines quite well (r = 0.941, s = 24.6) by an equation containing five parameters; namely a measure of hydrogen bond donor ability, the hydrophobic substituent constant, molar refractivity, the Sterimol width parameter B2 and an indicator variable for m-substitution.

PMID:
1815377
[Indexed for MEDLINE]

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