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Reliability Analysis of Group Contribution Methods in Predicting Critical Temperatures of Organic Compounds



Xinjian Yan, Qian Dong, X Hong, Michael D. Frenkel


This article examines four groupl contribution methods (Joback-Reid, Constantinou-Gani, Wilson-Jasperson, and Marrero-Pardillo) with respect to their abilities for calculating critical temperatures (Tc) of organic compounds based on the parameters published in the original papers. In order to have a reliable data set for this examination, all experimental data of Tc and normal boiling poing (NBP) in the Thermodynamics Research Center (TRC) SOURCE data system were reevaluated. This data system contained more than 1,900 Tc data points for over 630 organic compounds from which we compiled a recommended Tc data set with 607 compounds. Upon reviewing the NBP values for the 607 compounds, we recommended a NBP data set with 467 compounds for the Tc calculations. We then compared the recommended Tc values with the values calculated by the four group contribution methods on the basis of either recommended or estimated NBP data. We selected 104 compounds (not used in the developemnt of the parameters in the four models), and used them to examine the predictive abilities of the models. The deviations of the calculated Tc data were categorized in terms of compound types. This study shows that the Wilson-Jasperson method, the simplest one among the four methods, performs best in terms of reliability and generality.
Industrial and Engineering Chemistry Research


critical property, critical temperature, group contribution, physicochemical property estimation


Yan, X. , Dong, Q. , Hong, X. and Frenkel, M. (2008), Reliability Analysis of Group Contribution Methods in Predicting Critical Temperatures of Organic Compounds, Industrial and Engineering Chemistry Research (Accessed July 18, 2024)


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Created October 16, 2008