Fluid Phase Equilibria, Vol.285, No.1-2, 15-18, 2009
Prediction or partition coefficients and activity coefficients of two branched compounds using COSMOtherm
As our entry for the 5th industrial fluid property simulation challenge, the COSMO-RS method in its COSMOtherm implementation has been used to predict the octanol-water partition coefficients and the aqueous activity coefficients of 1-ethylpropylamine, and 3-methyl-1-pentanol. Experimental data for similar compounds have been used in order to fine-tune the predictions. (C) 2009 Elsevier B.V. All rights reserved.