期刊
FLUID PHASE EQUILIBRIA
卷 183, 期 -, 页码 183-208出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0378-3812(01)00431-9
关键词
group-contribution; property prediction; organic compounds
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 involve 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 = 3-60, 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. (C) 2001 Elsevier Science B.V. All rights reserved.
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