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From the experimental polarizability values, alpha, of a large set of solvents containing 426 compounds with very different chemical characteristics, an additive model for the estimation of the polarizability is proposed. The derived average atomic polarizability of 10 elements, C, H, O, N, S, P, F, Cl, Br, and I, allows the calculation of the molecular(More)
The Abraham solute parameters are well-known factors for the quantitative description of solute/solvent interactions. A quantitative structure-property relationship (QSPR) is reported for the E, S, A, and B parameters of a large set of 457 solutes, of very different chemical nature. The proposed models, derived from multilinear regression analysis (MLRA)(More)
A quantitative structure-property relationship (QSPR) is developed to calculate the Lithium Cationic Basicity (LCB) of a large set of 229 compounds, of very different chemical nature. The proposed models derived from multiple linear regression analysis (MLRA) and computational neural networks (CNN) contain seven descriptors calculated solely from the(More)
A Quantitative Structure-Property Relationship (QSPR) model is developed to calculate the solute polarity parameter p of a set of 233 compounds of a very different chemical nature. The proposed model, derived from multiple linear regression, contains four descriptors calculated from the molecular structure and the well-known hydrophobicity parameter log(More)
A Quantitative Structure-Property Relationship (QSPR) is developed for the O-H bond dissociation energy (BDE) of a set of 78 phenols. The data set was composed of monosubstituted, disubstituted, and polysubstituted phenolic derivatives containing substituents with different steric and electronic effects in the ortho-, meta-, and para-positions of the(More)
Quantitative structure-property relationships (QSPR) on a large set of descriptors are developed for the 31P NMR chemical shifts of a large set of phosphines. The data set was composed of 291 primary, secondary, and tertiary phosphines, PH3-nRn, including substituents with different steric and electronic characteristics. Multiple linear regression and(More)
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