Development of correlations for describing solute transfer into acyclic alcohol solvents based on the Abraham model and fragment-specific equation coefficients

Abstract

Gas-to-alcohol partition coefficients have been compiled for 1880 different solute–alcohol combinations, which comprised 23 acyclic alcohols. These partition coefficients were converted into water-to-alcohol partition coefficients using the corresponding gas-to-water partition coefficients. 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 0.14 and 0.15 log units, respectively. The fragment-specific equation coefficients that have been calculated for the CH 3, CH 2, CH, C and OH fragment groups can be combined to yield expressions capable of predicting the partition coefficients of solutes in other anhydrous alcohol solvents.