Aqueous solubility, Henry’s law constants and air/water partition coefficients of n-octane and two halogenated octanes

Sarraute, Sabine; Delépine, Hervé; Gomes, Margarida F. Costa; Majer, Vladimı́r

doi:10.1016/j.chemosphere.2004.07.046

Cited by 26 publications

(20 citation statements)

References 27 publications

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“…Numerous authors have reported experimental studies ,− of the distribution of a solute between water and a gaseous phase in terms of Henry’s law constants K H i,j . Experimental data of K H i,j for ethane, n -butane, n -hexane, and n -octane in water over a broad temperature range are compared with the corresponding SAFT-γ Mie predictions in Figure .…”

Section: Prediction Of Solvation Propertiesmentioning

confidence: 99%

Predicting the Solvation of Organic Compounds in Aqueous Environments: From Alkanes and Alcohols to Pharmaceuticals

Hutacharoen

Dufal

Papaioannou

et al. 2017

Ind. Eng. Chem. Res.

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The development of accurate models to predict the solvation, solubility, and partitioning of nonpolar and amphiphilic compounds in aqueous environments remains an important challenge. We develop state-of-the-art group-interaction models that deliver an accurate description of the thermodynamic properties of alkanes and alcohols in aqueous solution. The group-contribution formulation of the statistical associating fluid theory based on potentials with a variable Mie form (SAFT-γ Mie) is shown to provide accurate predictions of the phase equilibria, including liquid–liquid equilibria, solubility, free energies of solvation, and other infinite-dilution properties. The transferability of the model is further exemplified with predictions of octanol–water partitioning and solubility for a range of organic and pharmaceutically relevant compounds. Our SAFT-γ Mie platform is reliable for the prediction of challenging properties such as mutual solubilities of water and organic compounds which can span over 10 orders of magnitude, while remaining generic in its applicability to a wide range of compounds and thermodynamic conditions. Our work sheds light on contradictory findings related to alkane–water solubility data and the suitability of models that do not account explicitly for polarity.

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Section: Prediction Of Solvation Propertiesmentioning

confidence: 99%

Predicting the Solvation of Organic Compounds in Aqueous Environments: From Alkanes and Alcohols to Pharmaceuticals

Hutacharoen

Dufal

Papaioannou

et al. 2017

Ind. Eng. Chem. Res.

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show abstract

“…1 and is based on the dynamic saturation method [10][11][12][13]20]. The saturation cell containing the organic solute is placed in the chromatographic oven, where temperature varies within ±0.05 • C by means of a PID temperature controller.…”

Section: Apparatus and Operationmentioning

confidence: 99%

“…It is also known that the combination of solubility data along with vapor pressure permit both calculation of Henry's law constant and direct access to several parameters relevant for environmental research. The aqueous solubility data help assess the thermodynamic properties, which are otherwise very difficult to obtain through direct calorimetric or volumetric determination due to the very low concentration of the solute in aqueous phase [7][8][9][10][11][12][13][14][15][16][17][18].…”

Section: Introductionmentioning

confidence: 99%

Thermodynamics’ of dissolution for 1-naphtol N-methylcarbamate in pure, mineral and Mediterranean sea water by dynamic saturation method

Saab

Ouaini

Naccoul

et al. 2008

Fluid Phase Equilibria

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“…The last source of errors in low concentration mode is the solute losses which increase by absorption on the borders. So, solubility for hydrophobic molecules is often not available due to the requirement of accurate experimentation (Sarraute et al 2004(Sarraute et al , 2006Noble 1993;Dohanyosova et al 2001Dohanyosova et al , 2003May et al 1978;Finizio et al 1997).…”

Section: Introductionmentioning

confidence: 99%

Mass Transfer of Carbaryl from Pure Water to Salt Aqueous Solution: Result Comparison Between Sea and Lab-Made Water

Saab

Naccoul

Stephan

et al. 2009

Water Air Soil Pollut

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It is well known that mass transfer of a solid compound into a liquid phase is characterized by mutual properties of both sides. Solubilization capacity of the liquid phase is primary affected by its composition in inorganic species inducing salting in/ out effect evaluated by Setschenow constant, generally defined at 298.15 K. On the other hand, the equilibrium process is highly influenced by polar compatibility issue. Therefore, the study of such transfer is essential in order to set the role of each party participating in the solid-liquid equilibrium. Thus, a comparison of transfer magnitude and feasibility of carbaryl from pure water, to seawater, and lab-made seawater was held. To do so, solubility of the compound was experimented at different temperature in multiple media. Solubility determination is based on the saturation of a specific heated fluid passing through a saturation cell. The solute transported is subsequently trapped in a specific extraction column. Back flashing method is then applied to dissolve the compound. After validation, aqueous solubility of carbaryl was studied as function of temperature ranging from (273.15 to 318.15 K) at atmospheric pressure. In addition, solubility was determined in pure, seawater, and corresponding labmade water, thus solubility values ranged from 3.57E-06 to 3.49E-05 in pure water, from 3.04E-06 to 2.53E-05 in seawater and from 6.51E-06 to 3.61E-05 in lab-made water. As a result, thermophysical properties of transfer and usage of lab-made water on the mass transfer properties divergence was spotted. The Salting out phenomenon observed for carbaryl was interpreted by the internal pressure theory that suggests the reduction of internal cavities in the presence of salt, making solubilization process more difficult to achieve. Thus, showing an overall endogenic process with a positive Gibbs free energy of transfer that is highly affected by the magnitude of Water Air Soil Pollut (

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Aqueous solubility, Henry’s law constants and air/water partition coefficients of n-octane and two halogenated octanes

Cited by 26 publications

References 27 publications

Predicting the Solvation of Organic Compounds in Aqueous Environments: From Alkanes and Alcohols to Pharmaceuticals

Predicting the Solvation of Organic Compounds in Aqueous Environments: From Alkanes and Alcohols to Pharmaceuticals

Thermodynamics’ of dissolution for 1-naphtol N-methylcarbamate in pure, mineral and Mediterranean sea water by dynamic saturation method

Mass Transfer of Carbaryl from Pure Water to Salt Aqueous Solution: Result Comparison Between Sea and Lab-Made Water

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