Experimental measurements and thermodynamic modelling of aqueous solubilities, octanol-water partition coefficients and vapor pressures of dimethyl phthalate and butyl benzyl phthalate
| Autor: | Ilham Mokbel, Joseph Saab, Juliette Stephan, Jacques Jose, H. Ishak, Christelle Goutaudier, P. Paricaud |
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| Přispěvatelé: | Equipe Thermodynamique Equilibre Phases & Anal Avance (Equipe ThEAA), Université Saint-Esprit de Kaslik (USEK), Laboratoire des Multimatériaux et Interfaces (LMI), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Biochemistry Department, Faculty of Science - Section II, Lebanese UniversityJdeidet, Lebanon, École Nationale Supérieure de Techniques Avancées (ENSTA Paris) |
| Rok vydání: | 2019 |
| Předmět: |
Aqueous solution
UNIQUAC Chemistry Vapor pressure Thermodynamics 02 engineering and technology 010402 general chemistry 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Partition coefficient chemistry.chemical_compound 020401 chemical engineering 13. Climate action Non-random two-liquid model [CHIM]Chemical Sciences General Materials Science 0204 chemical engineering Physical and Theoretical Chemistry Saturation (chemistry) ComputingMilieux_MISCELLANEOUS UNIFAC Dimethyl phthalate |
| Zdroj: | Journal of Chemical Thermodynamics Journal of Chemical Thermodynamics, Elsevier, 2019, 131, pp.286-293. ⟨10.1016/j.jct.2018.11.015⟩ |
| ISSN: | 0021-9614 1096-3626 |
| DOI: | 10.1016/j.jct.2018.11.015 |
| Popis: | The aqueous solubilities, the octanol-water partition coefficients and the vapor pressures of two food contaminants (dimethyl phthalate-DMP and butyl benzyl phthalate-BBP) have been determined in this work. The aqueous solubility measured by the dynamic saturation method [298.15–328.15 K] were in the order of 10−4 mol fraction for DMP and 10−7 for BBP. The octanol-water partition coefficient is measured by using the ‘shake-flask’ method at 298.15 K. It is found that the BBP molecule is highly hydrophobic. The vapor pressure measurements carried out with the dynamic gas saturation method between 313.15 and 423.15 K, were validated with DMP vapor pressure measurements by using a static apparatus. The vapor pressures of DMP ranged from 1.4 to 1668 Pa for temperatures between 313.15 and 423.15 K, while BBP exhibits lower vapor pressures ranging from 0.014 Pa at 343.15 K to 24 Pa at 423.15 K. The experimental data determined in this work are compared with calculated properties issued from different thermodynamic models (UNIFAC, UNIQUAC, NRTL, COSMO-SAC dsp). It is found that the UNIQUAC and NRTL models can well describe the experimental aqueous solubility, while larger deviations were found for UNIFAC and COSMO-Sac dsp. The COSMO-SAC dsp model can better predict the octanol-water partition coefficient of the studied molecules than the UNIFAC model. |
| Databáze: | OpenAIRE |
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