APPLICATION OF TOPOLOGICAL INDEXES TO GAS-CHROMATOGRAPHIC DATA - CALCULATION OF THE RETENTION INDEXES OF ISOMERIC ALKYLBENZENES

The retention indices (RI) of monoalkyl- and o-dialkylbenzenes are calculated using a two-parameter equation of the type RI a W(G)n. The variable W(G) appearing in this equation is a topological index called the Wiener number, which is dependent on the size and the shape of a given structurre. Thus, rather than adopting empirical parameters related to some structural detail of a molecule, the assumption is made that the retention indices depend substantially on the molecular size and shape. The significance of the proposed equation for the calculation of retention indices lies in teh considerable reduction of the structural parameters usually required, in addition to its simplicity in use. © 1979.