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

Abstract

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

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

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.

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.

References

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