Correlation and prediction of partition coefficients between the gas phase and water, and the solvents dodecane and undecane

Abstract

Literature values of water/dodecane and gas/dodecane partition coefficients, P12 and K12, supplemented by some measurements of our own have led to a data base of partition coefficients for 118 solutes. Application of the Abraham solvation equations to the sets of partition coefficients leads to equations that correlate log P12 to 0.20 units and log K12 to 0.11 units. Consideration of results on independent test sets suggests that log P12 could be predicted to 0.2 to 0.3 units, and that log K12 could be predicted to 0.1 to 0.2 units. A smaller data set of 66 solutes has been assembled for undecane. Similar equations lead to correlations for log P11 and for log K11 that indicate these quantities could be predicted to 0.2 to 0.3 log units.