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Published on: November 8, 2019
Prediction of environmental parameters of polycyclic aromatic hydrocarbons with COSMO-RS
Bernd Schröder1, Luís M N B F Santos, Marisa A A Rocha
1CICECO, Departamento de Química, Universidade de Aveiro, 3810-193 Aveiro, Portugal. bschrode@fc.up.pt <bschrode@fc.up.pt>
Abstract:
The methodology for the prediction of properties of environmental relevance of polycyclic aromatic hydrocarbons based on the conductor-like screening model for real solvents (COSMO-RS/COSMOtherm) is presented and evaluated, with a special focus on the aqueous solubility of polycyclic aromatic hydrocarbons and related aromatic hydrocarbons (PAHs). It is shown that the solubility predictions as well as their temperature dependence obtained for a set of 12 polycyclic aromatic hydrocarbons and two related aromatic hydrocarbons are in good agreement with the experimental data. (Subcooled) Vapor pressures, Henry's law constants as well as octanol-water partition coefficients were also estimated and compared with experimental data showing the capability of the model to predict environmental related data with sufficient precision for practical purposes.
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