Estimation of physicochemical properties from the structure-property relationship: A new approach

An approach is proposed for estimating the physicochemical properties of th e organic molecules of different classes from a simple structure-property c orrelation equation. The necessity of consideration of molecular conformati ons is analyzed. The method is applied for estimating the boiling temperatu res of saturated hydrocarbons. Possible applications for other properties a re discussed. Some modifications of SPCE for the cases with the shortage of experimental data are described.