Relationships Between Retention Data of Benzene and Chlorobenzenes with their Physico-chemical Properties and Topological Indices

Abstract

Relationships between the retention data of benzene and chlorobenzenes, obtained in a number of stationary phases of different polarity, and three topological indices (first-order connectivity index, Wiener's index and Balaban index) as well as several physico-chemical properties (freezing point, boiling point, refraction index, dipole moment, density, molecular mass and vapor pressure) of the solutes were studied. The effect of column temperature on the retention data was studied, and the dependence of the retention data on the connectivity indices was investigated. Retention indices were fit with a multiple linear regression analysis for one to six physico-chemical properties giving r 2=0.9952 and 0.9996, and F=1971 and 2471, respectively. The ability of some of these equations to predict the retention index was checked. Principal component analysis supports the obtained results. Excess thermodynamic magnitudes were also evaluated for n-alkanes, benzene and chlorobenzenes, investigating the influence of column temperature and of the solute's structure on the thermodynamic values.