3 years ago

Phase Diagrams in Representative Terpenoid Systems: Measurements and Calculations with Leading Thermodynamic Models

Phase Diagrams in Representative Terpenoid Systems: Measurements and Calculations with Leading Thermodynamic Models
Marcin Okuniewski, Kamil Paduszyński, Urszula Domańska
New experimental data on solid–liquid equilibrium (SLE) phase diagrams for binary systems {(−)-menthol or thymol + n-dodecane, or 1-dodecanol, or 2-phenylethanol} are presented. An influence of chemical structure of both terpenoid and solvent on the solubility curves is established and discussed. The new data are addressed and compared to the SLE data with a different set of solvents published previously. Modeling of SLE in the investigated mixtures with three modern thermodynamic models, namely, modified UNIFAC (Dortmund), perturbed-chain statistical associating fluid theory (PC-SAFT), and conductor-like screening model for real solvents (COSMO-RS), is presented as well. The predictive capacity of the studied approaches is confronted and compared with respect to their physical foundations for representation of components forming the systems as well as relevant intermolecular interactions governing thermodynamic behavior of the mixtures.

Publisher URL: http://dx.doi.org/10.1021/acs.iecr.7b02207

DOI: 10.1021/acs.iecr.7b02207

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