Quantitative Structure–Property Relationship Studies on Ostwald Solubility and Partition Coefficients of Organic Solutes in Ionic Liquids

Article discussing quantitative structure-property relationship studies on Ostwald solubility and partition coefficients of organic solutes in ionic liquids

Optimal parametrization of structure for prediction of properties of alkanes^†

1026-1033A generalised statistical model has been developed using algorithmically derived independent variables based on chemical structure for quantitative prediction of various physical properties of some hydrocarbons. Out of the fourteen principal components generated from principal component 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 temperature and surface tension have been predicted reasonably well

Quantitative relationships between structure and physicochemical properties of natural amino acids using topological and quantum-chemical molecular descriptors

1324-1331Nineteen physicochemical properties of natural amino acids are correlated by combination of a large number of molecular descriptors considering simple connectivity of atoms, their topological orientations in two dimensions and quantum-chemical molecular descriptors describing interactions among them. All the molecular descriptors are amalgamated to generate the principal components, which are developed from the contribution of each parameter to different extents. To obtain a significant correlation and, thereby an optimized regression model for prediction of the physicochemical parameters, successive exclusion of variable technique has been applied successfully. The physicochemical parameters, not reported for any amino acid earlier, are predicted by using these models

On the use of iterated line graphs in quantitative structure-property studies

For a molecular graph G, the iterated line graph sequence is L i (G), i = 0, 1, 2 . . . . where L 0 (G) ≡ G and L i (G) is the line graph of L i-I (G), i = 1, 2 . . . . . We determine some basic properties of this sequence and examine the possibility to use it in quantitative structure-property studies. In particular, we examine the dependency of certain physico-chemical properties of alkanes (boiling point, molar volume, molar refraction, heat of vapourization, critical temperature, critical pressure and surface tension) on the Bertz indices of L i (G)

Cetyltrimethylammonium cerium nitrate: A phase transferring oxidant

724-726A phase transferring oxidant, cetyltrimethylammoniumceric nitrate (CT ACN) has been prepared and characterized from elemental analysis and spectral data. An aggregation phenomenon has been observed at 1.25 × 10-3 M of CTACN in water medium. Application of this reagent to oxidise benzyl alcohol, hydroquinone, 8-hydroxyquinoline, 2-aminophenol, 1-naphthol and 2-naphthol has been reported