Prediction of the aniline point temperature of pure hydrocarbon liquids and their mixtures from molecular structure

A quantitative structure property relation method for predicting the aniline point temperature of pure hydrocarbon liquids is presented. The method was used to probe the structural groups that have significant contribution to the overall aniline point property and arrive at the set of groups and their contribution values that can best represent the aniline point temperature of about 133 different substances. The 23 structural groups listed were derived from the Joback definition of group contributions and modified to account for the location of the structural groups in the molecule. The proposed method is very simple yet far superior to other methods and was able to predict the aniline point temperature of a testing set of pure hydrocarbons and of multicomponent mixtures from the knowledge of only the molecular structure with an average percentage error of 0.6% and 1.43%, respectively. (C) 2012 Elsevier B.V. All rights reserved.