Description: This article discusses the transfer of neutral molecules, ions and ionic species from water to benzonitrile; comparison with nitrobenzene. Equations have been constructed for the transfer of 64 neutral solutes from water and from the gas phase to the solvent benzonitrile. The equations contain five descriptors and can be used to predict further values of the water-benzonitrile and gas-benzonitrile partition coefficients for a wide range of solutes. The water-benzonitrile equation has been extended to include ions and ionic species derived from acids by loss of a proton and bases by acceptance of a proton. Only two further descriptors are needed, one for anions and one for cations. A previous equation for transfer of neutral solutes from water to nitrobenzene has also been extended to include ions and ionic species. Comparison of the equations for transfer to benzonitrile and to nitrobenzene shows that the two solvents behave quite similarly, although benzonitrile as a solvent is a stronger hydrogen bond base.

Description: This article discusses the enthalpy of solvation correlations for organic solutes and gases dissolved in 1-propanol and tetrahydrofuran. Abstract: Data have been assembled from the published literature on the enthalpies of solvation for 103 organic vapors and gaseous solutes in 1-propanol and for 86 gaseous compounds in tetrahydrofuran. It is shown that an Abraham solvation equation with five descriptors can be used to correlate the experimental solvation enthalpies to within standard deviations of 2.35 kJ/mole and 2.10 kJ/mole for 1-propanol and tetrahydrofuran, respectively. The derived correlations provide very accurate mathematical descriptions of the measured enthalpy of solvation data at 298 K, which in the case of 1-propanol span a range of 119 kJ/mole. Division of the experimental values into a training set and a test set shows that there is no bias in predictions, and that the predictive capability of the correlations is better than 3.5 kJ/mole.

Description: This article discusses mathematical correlations for describing solute transfer into functionalized alkane solvents containing hydroxyl, ether, ester or ketone solvents. Abstract: Gas-to-liquid and water-to-liquid partition coefficients have been compiled for more than 2800 different solute-solvent combinations. Solutes considered include acyclic monofunctional alkanols, dialkyl ethers, alkyl alkanoates and alkanones, as well difunctional alkoxyalcohols. Both sets of partition coefficients were analyzed using the Abraham solvation parameter model with fragment-specific equation coefficients. The derived equations correlated the experimental gas-to-alcohol and water-to-alcohol partition coefficient data to within 0.15 and 0.16 log units, respectively. The fragment-specific equation coefficients that have been calculated for the CH3, CH2, CH, C, OH, O, C(O)O and C=O fragment groups can be combined to yield expressions capable of predicting the partition coefficients of solutes in other anhydrous alkanol, dialkyl ether, alkyl alkanolate, alkanone and alkoxyalkanol solvents.

Description: This article discusses the mathematical correlations for describing enthalpies of solvation of organic vapors and gaseous solutes into ionic liquid solvents. Abstract: Previously reported ion-specific equation coefficients for the Abraham general solvation model are updated using recently published enthalpy of solution data for organic solutes dissolved in room temperature ionic liquids (RTILs). Reported for the first time are equation coefficients for 1-hexyloxymethyl-3-methylimidazolium, 1,3-dihexyloxymethylimidazolium, 3-methyl-N-butylpyridinium, tris(pentafluoroethyl)trifluoro phosphate, and tetracyanoborate ions. In total 12 sets of cation-specific and 10 sets of anion-specific equation coefficients have been determined for each model. The derived correlations describe the 942 experimental enthalpies of solvation to within a standard deviation of about 1.65 kJ/mol.

Description: This article discusses enthalpy of solvation correlations for gaseous solutes dissolved in dimethyl sulfoxide and propylene carbonate based on the Abraham model. Abstract: Data have been assembled from the published literature on the enthalpies of solvation for more than 100 compounds in dimethyl sulfoxide and propylene carbonate. It is shown that an Abraham solvation equation with five descriptors can be used to correlate the experimental solvation enthalpies to within standard deviations of 2.80 and 2.61 kJ/mol for dimethyl sulfoxide and propylene carbonate, respectively. The derived correlations provide very accurate mathematical descriptions of the measured enthalpy of solvation data at 298 K, which in the case of dimethyl sulfoxide span a range of about 92 kJ/mol. Division of the experimental values into a training set and a test set shows that there is no bias in predictions, and that the predictive capability of the correlations is better than 3.6 kJ/mol.