Prediction of solubility of drugs and other compounds in organic solvents

Acid-base equilibriums in dipolar aprotic solvents

Equations that can be used for partition coefficients of both neutral molecules and ions have been revised, and the term that is specific to ions has been re-evaluated. A new method has been devised for the determination of partition coefficients from water to organic solvents for carboxylate anions that is based on the variation of pKa for carboxylic acids with solvent. Using these partition coefficients, descriptors for carboxylate anions, on the same scale as descriptors for neutral molecules, have been obtained for 71 such anions. For 13 carboxylate anions in a test set, descriptors could be predicted that in turn led to predictions of 78 log P values over six water−solvent systems with an absolute error of 0.13 and a standard deviation of only 0.55 log units. Descriptors have been obtained for 26 protonated amines as a training set and descriptors predicted for 17 protonated amines as a test set. The predicted descriptors in turn led to the prediction of 18 log P values for protonated amines with an ...

/pdf/equations-for-the-transfer-of-neutral-molecules-and-ionic-3ig6hgi2qk.pdf

Equations for the Transfer of Neutral Molecules and Ionic Species from Water to Organic phases

Dissociation, tautomerism and electroreduction of xanthene and sulfonephthalein dyes in N, N-dimethylformamide and other solvents

Acid-base equilibriums of some acids in propylene carbonate

Medium activity coefficients in methanol and some aprotic solvents of substituted benzoic acids and their anions as related to their hydrogen bonding properties

M. K. Chantooni

Papers

Medium activity coefficients in methanol and some aprotic solvents of substituted benzoic acids and their anions as related to their hydrogen bonding properties