A simplified prediction of entropy of melting for energetic compounds

Daniel C. Evans; Samuel H. Yalkowsky

doi:10.1016/j.fluid.2010.12.007

A simplified prediction of entropy of melting for energetic compounds

Daniel C. Evans, Samuel H. Yalkowsky

Pharmacology and Toxicology

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

15 Scopus citations

Abstract

A new widely applicable model for the prediction of the entropy of melting of organic compounds is presented. The use of three simple geometry based parameters: rotational symmetry, flexibility, and eccentricity enables the simple and accurate prediction of this important property. This paper demonstrates the use of the model for energetic compounds.

Original language	English (US)
Pages (from-to)	10-14
Number of pages	5
Journal	Fluid Phase Equilibria
Volume	303
Issue number	1
DOIs	https://doi.org/10.1016/j.fluid.2010.12.007
State	Published - Apr 15 2011

Keywords

Energetic
Entropy
Melting
Nitro-aromatic
Prediction

ASJC Scopus subject areas

General Chemical Engineering
General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.fluid.2010.12.007

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title = "A simplified prediction of entropy of melting for energetic compounds",

abstract = "A new widely applicable model for the prediction of the entropy of melting of organic compounds is presented. The use of three simple geometry based parameters: rotational symmetry, flexibility, and eccentricity enables the simple and accurate prediction of this important property. This paper demonstrates the use of the model for energetic compounds.",

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author = "Evans, {Daniel C.} and Yalkowsky, {Samuel H.}",

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KW - Entropy

KW - Melting

KW - Nitro-aromatic

KW - Prediction

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IS - 1

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A simplified prediction of entropy of melting for energetic compounds

Abstract

Keywords

ASJC Scopus subject areas

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