Estimation of the molar heat capacity change on melting of organic compounds

Min Wu; Samuel Yalkowsky

doi:10.1021/ie801587c

Estimation of the molar heat capacity change on melting of organic compounds

Min Wu, Samuel Yalkowsky

Pharmacology and Toxicology

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

15 Scopus citations

Abstract

A simple equation to predict the differential molar heat capacity (ΔCp _m) of the solid and liquid forms for the organic compounds at their melting point (T _m) is developed. Only three parameters are used: the molecular flexibility number (τ), the molecular symmetry number (σ), and the hydrogen bond number (HBN). The results for more than 100 compounds show that the average absolute error of ΔCp _m is 13.4 J/(mol K). This is less than the average absolute errors obtained by any of the three schemes proposed in a previous report [Pappa, G. D.; Voutsas, E. C.; Magoulas, K.; Tassios, D. P. Ind. Eng. Chem. Res. 2005, 44, 3799].

Original language	English (US)
Pages (from-to)	1063-1066
Number of pages	4
Journal	Industrial and Engineering Chemistry Research
Volume	48
Issue number	2
DOIs	https://doi.org/10.1021/ie801587c
State	Published - Jan 21 2009

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering
Industrial and Manufacturing Engineering

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10.1021/ie801587c

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abstract = "A simple equation to predict the differential molar heat capacity (ΔCp m) of the solid and liquid forms for the organic compounds at their melting point (T m) is developed. Only three parameters are used: the molecular flexibility number (τ), the molecular symmetry number (σ), and the hydrogen bond number (HBN). The results for more than 100 compounds show that the average absolute error of ΔCp m is 13.4 J/(mol K). This is less than the average absolute errors obtained by any of the three schemes proposed in a previous report [Pappa, G. D.; Voutsas, E. C.; Magoulas, K.; Tassios, D. P. Ind. Eng. Chem. Res. 2005, 44, 3799].",

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AU - Wu, Min

AU - Yalkowsky, Samuel

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AB - A simple equation to predict the differential molar heat capacity (ΔCp m) of the solid and liquid forms for the organic compounds at their melting point (T m) is developed. Only three parameters are used: the molecular flexibility number (τ), the molecular symmetry number (σ), and the hydrogen bond number (HBN). The results for more than 100 compounds show that the average absolute error of ΔCp m is 13.4 J/(mol K). This is less than the average absolute errors obtained by any of the three schemes proposed in a previous report [Pappa, G. D.; Voutsas, E. C.; Magoulas, K.; Tassios, D. P. Ind. Eng. Chem. Res. 2005, 44, 3799].

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Estimation of the molar heat capacity change on melting of organic compounds

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