The validation of octanol-water partition coefficients (logP) quantum chemical calculations is
presented for 27 alkane alcohols. The chemical accuracy of predicted logP values was …

The free energy of solvation, Δ GS 0, in octanol of organic compunds is quantitatively
predicted from the molecular structure. The model, involving only three molecular …

A few different theoretical methods for assigning the partial atomic charges were
benchmarked for calculation of the hydrophilic/lipophilic index (HLI). The coefficients were …

The relationship between the octanol‐water partition coefficient for more than twelve
thousand organic compounds and their structures was investigated using a QSPR approach …

A back-propagation artificial neural net has been trained to estimate logP values of a large
range of organic molecules from the results of AM1 and PM3 semiempirical MO calculations …

In the present study, the relationship between the topochemical indices and log P values of
1, 3-disubstituted propan-2-one analogs has been investigated. Three topochemical indices …

New possibilities for estimating octanol/water partition coefficients (logP) and the water
solubility (Sw) were investigated using Kovàts retention indices (I) obtained from GLC …

A theoretical method based on the Hildebrand–Scatchard solubility parameters of the solute
and solvent are applied into a thermodynamic model for the prediction of gas-hexadecane …

A quantitative structure–property relationship (QSPR) study was performed to develop
models those relate the structure of 141 organic compounds to their octanol–water partition …

The logarithm of 1-octanol/water partition coefficient (LogP) is one of the most important
molecular design parameters in drug discovery. Assuming that LogP can be calculated from …