Correlation of the Molecular Cross-Sectional Area of Organic Monofunctional Compounds with Topological Descriptors.

The molecular cross-sectional area (σ) has proved to be an interesting molecular measure not only in the field of adsorption phenomena on solids but also in biochemistry, physiology, or surfactant chemistry. The existing methods to estimate the cross-sectional areas are either not readily applicable or can only be applied to a limited number of compounds. The aim of this work was to describe a method, as general as possible, quick and easy to perform. To that end, the molecular cross-sectional areas were correlated with topological indices. The Emmett-Brunauer formula was used to calculate the reference cross-sectional areas (σ