Prediction of physical properties of non-electrolyte organic compounds by distance weighted group contribution methods

摘要

A new approach for calculating non-electrolyte organic compound properties with a group contribution method (GCM) is presented. This methodology relies on an available database of experimental physical properties, and it may be applied to any traditional GCM. For each property prediction, all the group contributions are optimized using the database enhanced by the addition of weighting factors. The weighting factors are calculated based on similarities between the compound, whose properties are predicted, and the other compounds in the database. The new approach was applied to the method of Joback and Reid (Joback and Reid, 1987). The performances were demonstrated by normal boiling point (NBP) predictions. The absolute average error of the NBP prediction was reduced by 6.8 K for Joback and Reid method.