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.