Group-contribution based estimation of pure component properties

A new method for the estimation of properties of pure organic compounds is presented. Estimation is performed at three levels. The primary level uses contributions from simple groups that allow describing a wide variety of or ganic compounds, while the higher levels involve polyfunctional and structu ral groups that provide more information about molecular fragments whose de scription through first-order groups is not possible. The presented method allows estimations of the following properties: normal boiling point, criti cal temperature, critical pressure, critical volume, standard enthalpy of f ormation, standard enthalpy of vaporization, standard Gibbs energy, normal melting point and standard enthalpy of fusion. The group-contribution table s have been developed from regression using a data set of more than 2000 co mpounds ranging from C = 3-60, including large and complex polycyclic compo unds. Compared to the currently used group-contribution methods, the new me thod makes significant improvements both in accuracy and applicability. (C) 2001 Elsevier Science B.V. All rights reserved.