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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 organic compounds while the higher levels involves polyfunctional and structural groups that provide more information about molecular fragments whose description through first-order groups is not possible. The presented method allows estimations of the following properties: normal boiling point, critical temperature, critical pressure, critical volume, standard enthalpy of formation, standard enthalpy of vaporization, standard Gibbs energy, normal melting point and standard enthalpy of fusion. The group contribution tables have been developed from regression using a data set of more than 2000 compounds ranging from C=3 to C=60, including large and complex polycyclic compounds. Compared to the currently used group-contribution methods, the new method makes significant improvements both in accuracy and applicability.