Estimation of melting points of organic compounds-II

Akash Jain; Samuel H. Yalkowsky

doi:10.1002/jps.20634

Estimation of melting points of organic compounds-II

Akash Jain, Samuel H. Yalkowsky

Pharmacology and Toxicology

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

131 Scopus citations

Abstract

A model for calculation of melting points of organic compounds from structure is described. The model utilizes additive, constitutive and nonadditive, constitutive molecular properties to calculate the enthalpy of melting and the entropy of melting, respectively. Application of the model to over 2200 compounds, including a number of drugs with complex structures, gives an average absolute error of 30.1°.

Original language	English (US)
Pages (from-to)	2562-2618
Number of pages	57
Journal	Journal of pharmaceutical sciences
Volume	95
Issue number	12
DOIs	https://doi.org/10.1002/jps.20634
State	Published - Dec 2006

Keywords

Crystalline
Enthalpy
Entropy
Flexibility
Isolating carbon
Melting point
Physical property
Solubility
Structure-property relationship
Thermodynamic

ASJC Scopus subject areas

Pharmaceutical Science

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10.1002/jps.20634

Cite this

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abstract = "A model for calculation of melting points of organic compounds from structure is described. The model utilizes additive, constitutive and nonadditive, constitutive molecular properties to calculate the enthalpy of melting and the entropy of melting, respectively. Application of the model to over 2200 compounds, including a number of drugs with complex structures, gives an average absolute error of 30.1°.",

keywords = "Crystalline, Enthalpy, Entropy, Flexibility, Isolating carbon, Melting point, Physical property, Solubility, Structure-property relationship, Thermodynamic",

author = "Akash Jain and Yalkowsky, \{Samuel H.\}",

year = "2006",

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AB - A model for calculation of melting points of organic compounds from structure is described. The model utilizes additive, constitutive and nonadditive, constitutive molecular properties to calculate the enthalpy of melting and the entropy of melting, respectively. Application of the model to over 2200 compounds, including a number of drugs with complex structures, gives an average absolute error of 30.1°.

KW - Crystalline

KW - Enthalpy

KW - Entropy

KW - Flexibility

KW - Isolating carbon

KW - Melting point

KW - Physical property

KW - Solubility

KW - Structure-property relationship

KW - Thermodynamic

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JF - Journal of pharmaceutical sciences

IS - 12

ER -

Estimation of melting points of organic compounds-II

Abstract

Keywords

ASJC Scopus subject areas

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