Mathematical correlations for describing solute transfer into functionalized alkane solvents containing hydroxyl, ether, ester or ketone solvents

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 CO 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.