Group contribution-based property estimation methods: advances and perspectives

This perspective paper gives a brief overview on the state of the art in group-contribution-based property estimation methods and their further development and use. These are simple methods, easy to use, have some predictive capabilities and are usually considered pragmatic engineering methods developed through representation of molecular structural information, analysis of available property data, and estimations of group contribution terms in the property model functions. The form of representation of molecular structures through functional groups, also known as descriptors, gives these methods a predictive quality in terms of the range of molecular structures that can be handled. The predictive capability depends on the property data used to estimate the group contribution parameters, their extrapolation limits, and the chemical systems. Methods based on the group contribution approach have been developed for a wide range of properties and are used routinely whenever measured data for properties are not available. This perspective paper also gives some background information on group contribution-based property estimation methods and a discussion on perspectives in terms of current issues and future challenges for this type of property estimation methods.