A common frustration of using property models in general and group contribution models in
particular is that the selected model may not have all the needed parameters, such as groups
and/or their contributions needed to represent the molecular structure of the compound whose
properties are to be estimated. Also, even if the groups are available, for some chemicals the set
of groups may not be able to provide an acceptable level of prediction accuracy. One way to
address these limitations with the group contribution approach is to add new groups. Addition
of new groups, however, normally requires experimental data so that the new groups can be
defined and their contributions estimated, which requires time and resources and is, therefore,
not convenient for the model user. In this paper, a group contribution+ approach for pure-component properties, where missing groups are created and their contributions predicted
through a set of zero-order and first-order connectivity indices, is presented.
The Computer-Aided Process Engineering Center (CAPEC) database of measured data was established with the aim to promote greater data exchange in the chemical engineering community. The target properties are pure component properties, mixture properties, and special drug solubility data. The database divides pure component properties into primary, secondary, and functional properties. Mixture properties are categorized in terms of the number of components in the mixture and the number of phases present. The compounds in the database have been classified on the basis of the functional groups in the compound. This classification makes the CAPEC database a very useful tool, for example, in the development of new property models, since properties of chemically similar compounds are easily obtained. A program with efficient search and retrieval functions of properties has been developed.
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