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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.
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 has been identified that 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. Compounded 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 Constantin-Gani. This new position contribution groups method is not only much more accurate but also has advantages of simplicity and stability.