Structure-boiling point relationships of alkanes using the multifunctionalautocorrelation method

The concept of the multifunctional autocorrelation method (MAM), governing the global description of molecules, has been changed to take into account the structural environment of each atom in all fragments of the molecule. N ew topological parameters are generated as possible descriptors in QSAR (qu antitative structure-activity relationships) and can be useful for database characterization and encoding a variety of physicochemical properties. The well-known component P-k was modified as shown in the following formula: P -k = Sigma [f(i)(Sigma (f(kij))f(j)](1/n) (n is the number of atoms in the fragment considered). The efficiency of the approach is demonstrated throug h a case study dealing with the design of a model structure-property relati onship for boiling points of alkanes. The data set was analysed by multiple linear regression.