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

Classification of solvents on the basis of topology of the molecule

571-578Attempt has been made to classify the solvents on the basis of the topology of the molecule. The principal components of nine topological parameters for all the solvents have been determined. From the first principal component (PC1.) the solvents have been classified into positive and negative principal component class, where most of the nonpolar solvents have negative PC1 values and most of the polar solvents have positive PC1 values

Correlation of critical micelle concentration of nonionic surfactants with molecular descriptors

113-118<span style="font-size:12.0pt;font-family: " times="" new="" roman";mso-fareast-font-family:"times="" roman";mso-ansi-language:="" en-in;mso-fareast-language:en-in;mso-bidi-language:ar-sa"="" lang="EN-IN">The critical micelle concentration (CMC) values of three sets. of fortysix nonionic surfactants with oxyethylene groups as the hydrophilic group have been subjected to quantitative structure-property relationships (QSPR) studies. The hydrophobic groups have varied number of carbon atoms with linear, octyl phenol and branched alkyl chain derivatives. Molecular descriptors derived from the chemical graphs have been used for the studies. A general regression model has been proposed to predict the CMC of non ionic surfactants. Plots related to principal components of molecular descriptors resulted in the ordination of non ionic surfactants.</span

QSAR studies on biological oxygen demand of alcohols

766-772A model for predicting the biological oxygen demand, and hence biodegradibility of chemical substances, is proposed for some alcohols. A novel parameter, ThOD, has been used along with some other topological indices for construction of regression models. Statistical evaluation of the agreement between model predictions show that the compounds can be classified as highly degradable, moderately degradable and low-degradable alcohols

Applicability of Williams-Norrington model for quantitative structure spectra relationship

721-723Williams-Norrington equation has been utilised to correlate the absorption speatra with the substituent parameters in 5-arylidene 1,3-diphenyl 2-thiobarbituric acids. The regression model with three substituent parameters reveals a significant participation of steric parameter in the quantitative structure spectra relationship

Correlation of line graph parameters with physicochemical properties of octane isomers

525-528Line graphs and their derivatives are constructed for hydrogen-depleted structural graphs of octane isomers, and respective topological indices, θ<span style="font-size:14.0pt; font-family:Arial;mso-fareast-font-family:" times="" new="" roman";mso-ansi-language:="" en-us;mso-fareast-language:en-us;mso-bidi-language:ar-sa"="">i, are derived. The parameters obtained from first to fourth derivatives of the line graphs are used in obtaining quantitative structure-property relationships using several physicochemical properties of 18 octane isomers. The regression analysis indicates that θ4 indices have the best discriminating ability for these compounds.</span

Optimization of regression model for predicting physicochemical properties of alkyl ethers

2463-2469A novel set of valence topological parameters have been derived for 28 alkyl ethers. Alongwith some connectivity and Wiener parameters, these parameters have been used for predicting boiling point (r = 0.996), density (r = 0.884) and refractive index (r = 0.978) of these ethers by constructing regression models. These models have been optimized by successive exclusion of variables

Alkylation of substituted benzaldehyde on a solid matrix by using Grignard reagent

1299-1301Phase transfer alkylation of aromatic aldehydes has been attempted on silica matrix in ether medium. The alkylation of substituted benzaldehyde by using Grignard reagent from isopropyl bromide yields substituted benzyl alcohols in good yield. Products from the reaction on silica matrix are found to be reactant free

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

4-11For a molecular graph G, the iterated line graph sequence is Li (G), i = 0, 1, 2, .. . . where L0(G) = G and L1 (G) is the line graph of Li-1 (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 Li (G).</i

Behaviour of non-ionic Inicroe1nulsion containing Tween-80, <i>iso</i>-amyl alcohol, hexane and water

338-341Phase diagrams of pseudoternary mixtures of emulsifier (tween-80 and iso-amyl alcohol), hexane and water have been constructed with varying surfactant cosurfactant ratio. Transparent and translucent domains have been identified in the phase diagram by visual titration method. The viscometry and electrical conductance studies of the microemulsion demarcate the oil in water, bicontinuous and water in oil phases