Thermodynamic functions of the solubilities of gases in liquids at 25.deg.

Wilhelm, Emmerich; Battino, Rubin

doi:10.1021/cr60281a001

Cited by 423 publications

(200 citation statements)

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“…Similar results were also proposed recently [46,47]. Solvation free energies of H atom in studied solvents were taken from published solvation free energies and entropies listed in [48][49][50] and reported in Table 1. In organic solvents, [48][49][50].…”

Section: Solvation Free Energies Of the Electron Protonsupporting

confidence: 75%

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Proton-Coupled Electron Transfer in the Reaction of 3,4-Dihydroxyphenylpyruvic Acid with Reactive Species in Various Media

Fifen

Dhaouadi

Nsangou

et al. 2015

International Journal of Chemical Physics

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The distinction of concerted proton-coupled electron transfer (CPCET) from sequential one as well as proton transfer-electron transfer (PT-ET) from electron transfer-proton transfer (ET-PT) in the O-H bond cleavage reactions in various media has always been a difficult task. In this work, the activation barrier of the CPCET mechanism, its rate constants, and reaction free energies related to ET-PT and PT-ET involving coreactive species were presented as good parameters to attempt the problem. DFT calculations were carried out studying the described pathways subsequent to the scavenging of• OH and OBr − by the 3,4-DHPPA in various media. The solvation was described in a hybrid manner using IEF-PCM model conjointly with a model that takes into account some solute-solvent interactions. As a result, we found that the scavenging of hydroxyl radical by 3,4-DHPPA is thermodynamically governed by a one-step hydrogen atom transfer (CPCET) from the acid to the radical in all media. In kinetic viewpoint, CPCET still dominates in the vacuum and in nonpolar solvents, but in polar solvents it could compete strongly with the ET-PT mechanism so that the latter could slightly dominate.

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Section: Solvation Free Energies Of the Electron Protonsupporting

confidence: 75%

“…Solvation free energies of H atom in studied solvents were taken from published solvation free energies and entropies listed in [48][49][50] and reported in Table 1. In organic solvents, [48][49][50]. Thus, for organic solvents for which data were unavailable, the value of 5 kJ/mol is assumed.…”

Section: Solvation Free Energies Of the Electron Protonmentioning

confidence: 99%

Proton-Coupled Electron Transfer in the Reaction of 3,4-Dihydroxyphenylpyruvic Acid with Reactive Species in Various Media

Fifen

Dhaouadi

Nsangou

et al. 2015

International Journal of Chemical Physics

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“…(4). Finally, a number of directly determined water-solvent partition coefficients for R14, R134a, R125 and R114 were obtained either from the Medchem97 database [24] or literature surveys [25][26][27][28], and the corresponding log L values were deduced from Eq. (4).…”

Section: Methodsmentioning

confidence: 99%

Solvation properties of refrigerants, and the estimation of their water–solvent and gas–solvent partitions

Abraham

Gola

Cometto‐Muñiz

et al. 2001

Fluid Phase Equilibria

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We have previously used two general solvation equations to correlate and to interpret a wide variety of physicochemical and biochemical properties of compounds (solutes). Application of these equations requires a knowledge of the relevant solute descriptors, viz. R 2 , the excess molar refraction, π 2 H , the solute dipolarity/polarizability, ∑α H 2 , ∑β 2 H , the solute overall hydrogen bond acidity and basicity, and logL 16 , where L 16 is the solute gas-hexadecane partition coefficient at 298 K. We have also shown that these solute descriptors can be obtained from partition coefficients of solutes in various water-solvent and gas-solvent systems. Here, we use this approach to calculate solute descriptors for a series of 18 organofluorocarbons, classed as refrigerants, including chlorofluorocarbons, hydrochlorofluorocarbons, hydrofluorocarbons and perfluorocarbons, using Henry's law coefficients in water and five organic solvents that we have already measured. These data have been used to calculate Ostwald solubility coefficients, log L. Gas-water and gas-solvent partitions have been then combined to give log P for partition between water and solvent. A number of log P and L values have also been taken from the Medchem97 database. There are enough data to obtain the above descriptors for the 18 organofluorocarbons, and then to estimate log P and L values in a large number of other solvents. The chemosensory properties of the organofluorocarbons are also estimated.

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“…(4,5), provide relations at temperature T and equilibrium pressure P of the solution. For Jotkejunc2 condLtLon4, P varies with x2, and 308 E.WILHELM hence for each composttion and 'y f and will refer to a dL exn-t pressure…”

Section: Thermodynamicsmentioning

confidence: 99%

Solubility of gases in liquids: a critical review

Wilhelm¹

1985

Pure and Applied Chemistry

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Ab4tLw2;t -Selected theoretical and experimental aspects of vapor-liquid equilibria involving supercritical (noncondensable) components are reviewed. The focus is on the rigorous thermodynamic basis on which high-precision methods for the determination of Henry coefficients have to rest. A condensed outline of current theories and correlations for the prediction of auxiliary quantities, such as virial coefficients and partial molar volumes, is presented. Finally, attention is given to recent work on relatively simple aqueous solutions of nonelectrolytes, which may contribute towards a better understanding of hydrophobic effects.

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Thermodynamic functions of the solubilities of gases in liquids at 25.deg.

Cited by 423 publications

References 1 publication

Proton-Coupled Electron Transfer in the Reaction of 3,4-Dihydroxyphenylpyruvic Acid with Reactive Species in Various Media

Proton-Coupled Electron Transfer in the Reaction of 3,4-Dihydroxyphenylpyruvic Acid with Reactive Species in Various Media

Solvation properties of refrigerants, and the estimation of their water–solvent and gas–solvent partitions

Solubility of gases in liquids: a critical review

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