Solubility of gases in fluoroorganic alcohols Part I. Solubilities of several non-polar gases in 1,1,1,3,3,3-hexafluoropropan-2-ol at 298.15 K and 101.33 kPa

Mainar, Ana M.; Pardo, Juan I.; Garcı́a, José I.; Royo, Fe ́lix M.; Urieta, José S.

doi:10.1039/a807488g

Cited by 23 publications

(25 citation statements)

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“…To implement the calculation method, values of molar volumes and vapour pressures are needed for water, HFIP as well as for their mixtures. Densities of pure solvents [4,6] and those of their mixtures [8] at 298.15 K and 101.33 kPa were previously reported. From these data the volumetric properties are derived straightforward.…”

Section: Solubility Calculationsmentioning

confidence: 83%

“…Values of second virial coefficients are also necessary for the calculation. Then, second virial coefficients for pure components [4,32] and cross SVC for the binary mixtures (HFIP + gas) [4] and (water + gas) [6] were obtained from the literature.…”

Section: Solubility Calculationsmentioning

confidence: 99%

“…The solubilities and their corresponding fitting curves are shown in figure 1 along with detailed graphics for the zone rich in water. Solubilities of gases were taken from the literature for pure water [34] and pure pure HFIP [4].…”

Section: Solubility and Gibbs Energies For The Solution And Solvationmentioning

confidence: 99%

“…Referring to the solvents, a rather ample set of liquids have been considered in order to assess the reliability of the method. They include water [34], TFE [3] and HFIP [4] as well as benzene, toluene [41], halogenated benzenes [42,43], n-alkanes [44][45][46][47], cycloalkanes [43,48,49]…”

Section: δGmentioning

confidence: 99%

“…For example, solubilities provide information about the solvophobicity of the liquid solvent [1] and also allow an estimation of certain molecular parameters of the solvent, such as those of the Lennard-Jones potential [2]. For this reason, our research group has focused on measuring the solubility of a wide set of nonpolar gases (He, Ne, Ar, Kr, Xe, H 2 , N 2 , O 2 , CH 4 , C 2 H 6 , C 2 H 4 , CF 4 , SF 6 , and CO 2 ) in two fluoroorganic alcohols, namely, 2,2,2-trifluorethanol (TFE) and 1,1,1,3,3,3-hexafluoropropan-2-ol (HFIP) [3][4][5] as well as in mixtures of water and TFE [6,7] and has also reported the solubility of noble gases in mixtures of water and HFIP [8].…”

Section: Introductionmentioning

confidence: 99%

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Solubility of gases in fluoroorganic alcohols. Part III. Solubilities of several non-polar gases in water + 1,1,1,3,3,3-hexafluoropropan-2-ol at 298.15 K and 101.33 kPa

Mainar

Martínez-López

Urieta

et al. 2019

The Journal of Chemical Thermodynamics

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2-ol) at the temperature of 298.15 K and 101.33 kPa partial pressure of gas are reported. A polynomial dependence of the solubilities on the molar fraction of the binary liquid mixture is found. The Henry's constants at the vapor pressure of water, the standard changes in the Gibbs energy for the solution process and for the solvation process, and the so-called excess Henry's constant are calculated. The results have been compared with those obtained by scaled particle theory (SPT). A method to compare the solubility of a gas in different liquids is proposed and applied to 2,2,2-trifluoroethanol and 1,1,1,3,3,3-hexafluoropropan-2-ol.

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Section: Solubility Calculationsmentioning

confidence: 83%

Section: Solubility Calculationsmentioning

confidence: 99%

Section: Solubility and Gibbs Energies For The Solution And Solvationmentioning

confidence: 99%

Section: δGmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Solubility of gases in fluoroorganic alcohols. Part III. Solubilities of several non-polar gases in water + 1,1,1,3,3,3-hexafluoropropan-2-ol at 298.15 K and 101.33 kPa

Mainar

Martínez-López

Urieta

et al. 2019

The Journal of Chemical Thermodynamics

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Assessing the accuracy of the general AMBER force field for 2,2,2-trifluoroethanol as solvent

Jia

Zhang

2013

J Mol Model

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The alcohol-based cosolvent 2,2,2-trifluoroethanol (TFE) has been used widely in protein science and engineering. Many experimental and computational studies of its impact on protein structure have been carried out, but consensus on the mechanism has not been reached. In the past decade, several molecular mechanical models have been proposed to model the structure and dynamics of TFE. However, further calibration is still necessary. In particular, its compatibility with protein force fields has not been well examined. The general AMBER force field (GAFF) has proved quite successful in modeling small organic molecules, and is compatible with contemporary AMBER force field. In this work, we assessed the accuracy of GAFF for the TFE molecule as a bulk solvent. Several properties, such as density, dipole moment, radial distribution function, etc., were calculated and compared with experimental data. The results show that GAFF plays fairly well in the description of bulk TFE, although there is still room for improvement.

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SnO2 nanocluster interaction with noble and environmental gases: a DFT study

et al. 2021

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Solubility of gases in fluoroorganic alcohols Part I. Solubilities of several non-polar gases in 1,1,1,3,3,3-hexafluoropropan-2-ol at 298.15 K and 101.33 kPa

Cited by 23 publications

References 4 publications

Solubility of gases in fluoroorganic alcohols. Part III. Solubilities of several non-polar gases in water + 1,1,1,3,3,3-hexafluoropropan-2-ol at 298.15 K and 101.33 kPa

Solubility of gases in fluoroorganic alcohols. Part III. Solubilities of several non-polar gases in water + 1,1,1,3,3,3-hexafluoropropan-2-ol at 298.15 K and 101.33 kPa

Assessing the accuracy of the general AMBER force field for 2,2,2-trifluoroethanol as solvent

SnO2 nanocluster interaction with noble and environmental gases: a DFT study

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Solubility of gases in fluoroorganic alcohols Part I. Solubilities of several non-polar gases in 1,1,1,3,3,3-hexafluoropropan-2-ol at 298.15 K and 101.33 kPa

Cited by 23 publications

References 4 publications

Solubility of gases in fluoroorganic alcohols. Part III. Solubilities of several non-polar gases in water + 1,1,1,3,3,3-hexafluoropropan-2-ol at 298.15 K and 101.33 kPa

Solubility of gases in fluoroorganic alcohols. Part III. Solubilities of several non-polar gases in water + 1,1,1,3,3,3-hexafluoropropan-2-ol at 298.15 K and 101.33 kPa

Assessing the accuracy of the general AMBER force field for 2,2,2-trifluoroethanol as solvent

SnO2 nanocluster interaction with noble and environmental gases: a DFT study

Contact Info

Product

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Solubility of gases in fluoroorganic alcohols. Part III. Solubilities of several non-polar gases in water + 1,1,1,3,3,3-hexafluoropropan-2-ol at 298.15 K and 101.33 kPa

Solubility of gases in fluoroorganic alcohols. Part III. Solubilities of several non-polar gases in water + 1,1,1,3,3,3-hexafluoropropan-2-ol at 298.15 K and 101.33 kPa