Green Engineering: Environmentally Conscious Design of Chemical Processes

Appendix BMolecular Connectivity

Correlations for environmentally relevant physical and chemical properties, described in Chapter 5, are primarily based on bulk properties such as boiling point and octanol-water partition coefficient. While these bulk properties are adequate correlating parameters for many properties, they are not adequate for properties that depend on molecular topology, such as soil sorption. In situations where a description of molecular topology is required, a simple alternative is to utilize the molecular connectivity (χ).

The concept of molecular connectivity initially appeared in the pharmaceutical literature and a variety of molecular connectivity indices have been used in predicting drug behavior (Kier and Hall, 1986). ...