A simplified approach to predict the heat of melting for organic compounds

Bo Lian; Samuel H. Yalkowsky

doi:10.1016/j.chemolab.2011.06.010

A simplified approach to predict the heat of melting for organic compounds

Bo Lian, Samuel H. Yalkowsky

Pharmacology and Toxicology

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

In this study, a simple and widely applicable approach for predicting the heat of melting (ΔH_m) of organic compounds is described. The model uses only three simple molecular descriptors: rotational symmetry, flexibility, and eccentricity numbers plus measured melting points to predict the heat of melting with a root mean square error (RMSE) of 3.77KJ/Mol.

Original language	English (US)
Pages (from-to)	150-153
Number of pages	4
Journal	Chemometrics and Intelligent Laboratory Systems
Volume	108
Issue number	2
DOIs	https://doi.org/10.1016/j.chemolab.2011.06.010
State	Published - Oct 15 2011

Keywords

Entropy of melting
Heat of melting
Molecular geometric descriptor

ASJC Scopus subject areas

Analytical Chemistry
Software
Process Chemistry and Technology
Spectroscopy
Computer Science Applications

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10.1016/j.chemolab.2011.06.010

Cite this

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title = "A simplified approach to predict the heat of melting for organic compounds",

abstract = "In this study, a simple and widely applicable approach for predicting the heat of melting (ΔHm) of organic compounds is described. The model uses only three simple molecular descriptors: rotational symmetry, flexibility, and eccentricity numbers plus measured melting points to predict the heat of melting with a root mean square error (RMSE) of 3.77KJ/Mol.",

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AU - Yalkowsky, Samuel H.

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AB - In this study, a simple and widely applicable approach for predicting the heat of melting (ΔHm) of organic compounds is described. The model uses only three simple molecular descriptors: rotational symmetry, flexibility, and eccentricity numbers plus measured melting points to predict the heat of melting with a root mean square error (RMSE) of 3.77KJ/Mol.

KW - Entropy of melting

KW - Heat of melting

KW - Molecular geometric descriptor

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JO - Chemometrics and Intelligent Laboratory Systems

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ER -

A simplified approach to predict the heat of melting for organic compounds

Abstract

Keywords

ASJC Scopus subject areas

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