화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.108, No.7, 2383-2397, 2004
Prediction of thermodynamic properties of the systems formed by n-alkanes, aliphatic monoethers, and 1-chloroalkanes, using a cell-hole group contribution model
This work presents a comprehensive test of the group-contribution hole models used to predict thermodynamic properties of pure n-alkanes, aliphatic monoethers, 1-chloroalkanes and their mixtures with an n-alkane, which is based on numerous data of the following properties: P-rho-T for liquids and gases, enthalpies of vaporization, saturated vapor pressures, excess enthalpies, excess volumes, infinite dilution activity coefficients, vapor-pressure equilibria under low and high pressure, and solid-liquid equilibria. It has been observed that a lattice-hole model does not provide a good description of the high-pressure liquid densities. A new predictive Group-contribution cell-hole model is proposed to overcome this shortcoming. It incorporates the free volume contribution in the form deprived of the inconsistency found in the methods published earlier. Good accuracy of the prediction, better than that for the standard models, is confirmed.