Extension and revision of the group contribution method GCVOL for the prediction of pure compound liquid densities

The group contribution method GCVOL developed by Elbro et al. (Ind. Eng. Chem. Res. 1991, 30 (12), 2576−2582) has been extended and revised. To the already existing 36 original groups 24 new groups have been introduced utilizing the Dortmund Data Bank for Pure Component Properties (DDB-Pure). With this extension now also the densities of tertiary alcohols, alkynes, carboxylic acids, allenes, cycloalkanes, fluorides, bromides, iodides, thiols, sulfides, sulfates, amines, nitriles, and nitro compounds can be calculated between the melting point and the normal boiling point. An average mean deviation of 1.5% and 1.3% for a database of 1040 compounds has been obtained for the extended GCVOL method and the newly developed method, respectively. The applicability and reliability of this group contribution method has also been compared with the corresponding state method of Rackett (J. Chem. Eng. Data 1970, 15 (4), 514−517).