Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
6619155 | Fluid Phase Equilibria | 2018 | 9 Pages |
Abstract
The MOdified Separation of Cohesive Energy Density (MOSCED) is a solubility parameter based method that can both quantitatively predict limiting activity coefficients and can additionally be used to qualitatively understand the underlying molecular-level interactions for intuitive solvent selection and formulation. However, before predictions may be made, MOSCED parameters must be available. Here we propose a group contribution method (GC-MOSCED) to predict parameters devoid of experimental data. Predictions of limiting activity coefficients in water and octanol/water partition coefficients made using GC-MOSCED are found to be in close agreement with MOSCED using existing parameters. We additionally propose a relation between MOSCED parameters and enthalpy of vaporization, and demonstrate the ability of GC-MOSCED to predict enthalpy of vaporization. An interactive software suite has also been developed to facilitate the calculation of GC-MOSCED parameters.
Keywords
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Pratik Dhakal, Sydnee N. Roese, Erin M. Stalcup, Andrew S. Paluch,