Extending the Structural (s)-SAFT-γ Mie Equation of State to Primary Alcohols

The s-SAFT-γ Mie equation of state (EoS) proposed by Shaahmadi et al. [ J. Chem. Phys. 2021, 154, 244102, DOI: 10.1063/5.0048315] features a modification to SAFT-γ Mie’s chain term, which enables differentiation between the properties of structural isomers. This work now extends structural (s)-SAFT-γ Mie to the (CH2OH) functional group in linear primary alcohols. s-SAFT-γ Mie’s descriptions of the pure component properties of primary alcohols are either equivalent to or better than those obtained with SAFT-γ Mie. Furthermore, s-SAFT-γ Mie primary alcohol/n-alkane VLE predictions are robust and generally more accurate than those obtained with SAFT-γ Mie. Conversely, SAFT-γ Mie’s primary alcohol/n-alkane LLE predictions are more accurate. The differences observed between the models are likely attributable to alternate parametrization strategies employed. Excess enthalpy predictions of both models are qualitatively correct. The s-SAFT-γ Mie CH2OH parameters provide a robust foundation for extending the model to other chemical families.