OPTIMAL PARAMETRIZATION OF STRUCTURE FOR PREDICTION OF PROPERTIES OF ALKANES

A generalised statistical model has been developed using algorithmical ly derived independent variables based on chemical structure for quant itative prediction of various physical properties of some hydrocarbons . Out of the fourteen principal components generated from principal co mponent analysis (PCA) of the 14 topological parameters, by the use of only four principal components, the physical properties boiling point , molar volume, molecular refraction, heat of vaporisation, critical t emperature and surface tension have been predicted reasonably well.