A new method for the estimation of the normal boiling point of non-electrolyte organic compounds

A group contribution method for the estimation of the normal boiling point of non-electrolyte organic compounds was developed using experimental data for approximately 2500 components stored in the Dortmund Data Bank (DDB). Predictions are based exclusively on the molecular structure of the compound. The results of the new method are compared to currently-used methods and are shown to be far more accurate. Structural groups were defined in a standardized form and the fragmentation of the molecular structures was performed by an automatic procedure to eliminate any arbitrary assumptions. (C) 2002 Elsevier Science B.V. All rights reserved.