Position Group Contribution Method for Estimation of Melting Point of Organic Compounds

王强; 马沛生; 能士峰

doi:10.1016/S1004-9541(08)60232-3

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Position Group Contribution Method for Estimation of Melting Point of Organic Compounds

Updated：2026-01-06

- Position Group Contribution Method for Estimation of Melting Point of Organic Compounds
- Chinese Journal of Chemical Engineering Vol. 17, Issue 3, Pages: 468-472(2009)
- Affiliations：
  
  1. School of Material Science and Chemical Engineering,Tianjin University of Science and Technology,Tianjin,China,300457
  2. School of Chemical Engineering and Technology, Tianjin University,Tianjin,China,300072
- Author bio：
- Funds：
- DOI：10.1016/S1004-9541(08)60232-3
  CLC：
- Published：2009
- Accepted：
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WANG Qiang, MA Peisheng, NENG Shifeng. Position Group Contribution Method for Estimation of Melting Point of Organic Compounds[J]. , 2009, 17(3): 468-472.
DOI：

WANG Qiang, MA Peisheng, NENG Shifeng. Position Group Contribution Method for Estimation of Melting Point of Organic Compounds[J]. , 2009, 17(3): 468-472. DOI： 10.1016/S1004-9541(08)60232-3.

摘要

Abstract

A new method is proposed based on the position group contribution additivity for the prediction of melting points of covalent compounds. The characteristics of this method are the use of position distribution function

which could distinguish between most isomers including

cis

trans

structure of organic compounds. Contributions for hydrocarbons and hydrocarbon derivatives containing oxygen

nitrogen

chlorine

bromine and sulfur

are given. Results are compared with those by the most commonly used estimating methods. The average derivation for prediction of normal melting temperature of 730 compounds is 14.46 K

compared to 29.33 K with the method of Joback

and 27.81 K with the method of Constantinou-Gani. The present method is not only more accurate

but also much simpler and more stable.

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