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.