Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

ABSTRACT

The primary goal of the fifth industrial fluid properties simulation challengewas to test the ability of computer modeling (any advanced molecular simulation method) to predict the 1-octanol.water partition coefficient, KOW, and infinite-dilution activity coefficient ( ) in water. Prediction of 1-octanol.water partition coefficients (which has been widely studied by non-molecular simulation computational methods) is viewed as a stepping stone to a more difficult liquid.liquid (LLE) problem, for example, where a third component is present at a high enough level to influence the mutual solubilities of the other two. To address this primary goal, entrants were challenged to predict KOW and for two molecules for which, at the time of the contest, no measured data could be found in phase equilibria databases or literature. The molecules are 1-ethylpropylamine (CAS