Limiting activity coefficients can be experimentally determined through a variety of methods including: gas chromatography, gas stripping, ebulliometry, and the dew point method . However when there is little or no experimental data present, predictive models and tools can be implemented. Some popular methods include group contributions methods, solubility parameter based methods, molecular simulations and electronic structure calculations. The Universal Quasichemical Functional-group Activity Coefficients (UNIFAC) method is a group contribution-based binary interaction excess Gibbs free energy model designed by breaking molecules into functional groups and calculating the configuration energy of the molecule as the sum of group interaction energies . Similarly, mod-UNIFAC (Dortmund) is a revision of the original UNIFAC model that accounts for the temperature dependence of activity coefficients by including temperature-dependent interaction parameters within the model . Solubility parameter based methods such as the modified separation of cohesive energy density (MOSCED) and Hansen solubility parameter (HSP) methods , while they limit the user to modeling systems for which solute parameters are available, they give molecular-level insight into the the behavior of a binary system. Molecular simulations and electronic structure calculations can be computationally rigorous, yet are advantageous for they only require the input of a molecular structure .