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https://hdl.handle.net/10216/99638| Author(s): | Bernd Schroeder Luis M N B F Santos Marisa A A Rocha Mariana B Oliveira Isabel M Marrucho Joao A P Coutinho |
| Title: | Prediction of environmental parameters of polycyclic aromatic hydrocarbons with COSMO-RS |
| Issue Date: | 2010 |
| 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. |
| Subject: | Ciências da terra e ciências do ambiente Earth and related Environmental sciences |
| Scientific areas: | Ciências exactas e naturais::Ciências da terra e ciências do ambiente Natural sciences::Earth and related Environmental sciences |
| URI: | https://repositorio-aberto.up.pt/handle/10216/99638 |
| Document Type: | Artigo em Revista Científica Internacional |
| Rights: | restrictedAccess |
| Appears in Collections: | FCUP - Artigo em Revista Científica Internacional |
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| File | Description | Size | Format | |
|---|---|---|---|---|
| 49022.pdf Restricted Access | 276.28 kB | Adobe PDF | Request a copy from the Author(s) |
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