Position Group Contribution Method for Predicting the Normal Boiling Point of Organic Compounds

›› 2009, Vol. 17 ›› Issue (2): 254-258.

Position Group Contribution Method for Predicting the Normal Boiling Point of Organic Compounds

王强^1,2, 马沛生², 王昶¹, 夏淑倩²

1. School of Material Science and Chemical Engineering, Tianjin University of Science and Technology, Tianjin 300457, China;
2. School of Chemical Engineering, Tianjin University, Tianjin 300072, China

收稿日期:2008-09-23 修回日期:2008-12-13 出版日期:2009-04-28 发布日期:2009-04-28
通讯作者: WANG Qiang,wang_q@tust.edu.cn

Position Group Contribution Method for Predicting the Normal Boiling Point of Organic Compounds

WANG Qiang^1,2, MA Peisheng², WANG Chang¹, XIA Shuqian²

1. School of Material Science and Chemical Engineering, Tianjin University of Science and Technology, Tianjin 300457, China;
2. School of Chemical Engineering, Tianjin University, Tianjin 300072, China

Received:2008-09-23 Revised:2008-12-13 Online:2009-04-28 Published:2009-04-28

摘要/Abstract

摘要： A new position group contribution model is proposed for the estimation of normal boiling data of organic compounds involving a carbon chain from C₂ to C₁₈.The characteristic of this method is the use of position distribution function.It could distinguish most of isomers that include cis-or trans-structure from organic compounds.Contributions for hydrocarbons and hydrocarbon derivatives containing oxygen,nitrogen,chlorine,bromine and sulfur,are given.Compared with the predictions,results made use of the most common existing group contribution methods,the overall average absolute difference of boiling point predictions of 417 organic compounds is 4.2 K;and the average absolute percent derivation is 1.0%,which is compared with 12.3 K and 3.2% with the method of Joback,12.1 K and 3.1% with the method of Constantinou-Gani.This new position contribution groups method is not only much more accurate but also has the advantages of simplicity and stability.

关键词: normal boiling point, prediction, position group contribution

Abstract: A new position group contribution model is proposed for the estimation of normal boiling data of organic compounds involving a carbon chain from C₂ to C₁₈.The characteristic of this method is the use of position distribution function.It could distinguish most of isomers that include cis-or trans-structure from organic compounds.Contributions for hydrocarbons and hydrocarbon derivatives containing oxygen,nitrogen,chlorine,bromine and sulfur,are given.Compared with the predictions,results made use of the most common existing group contribution methods,the overall average absolute difference of boiling point predictions of 417 organic compounds is 4.2 K;and the average absolute percent derivation is 1.0%,which is compared with 12.3 K and 3.2% with the method of Joback,12.1 K and 3.1% with the method of Constantinou-Gani.This new position contribution groups method is not only much more accurate but also has the advantages of simplicity and stability.

Key words: normal boiling point, prediction, position group contribution

王强, 马沛生, 王昶, 夏淑倩. Position Group Contribution Method for Predicting the Normal Boiling Point of Organic Compounds[J]. , 2009, 17(2): 254-258.

WANG Qiang, MA Peisheng, WANG Chang, XIA Shuqian. Position Group Contribution Method for Predicting the Normal Boiling Point of Organic Compounds[J]. , 2009, 17(2): 254-258.

参考文献

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Position Group Contribution Method for Predicting the Normal Boiling Point of Organic Compounds

Position Group Contribution Method for Predicting the Normal Boiling Point of Organic Compounds

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