Salting coefficients from scaled particle theory

Masterton, William L.; Lee, Tei Pei

doi:10.1021/j100703a020

Cited by 149 publications

(91 citation statements)

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“…For NaC1, SPT is successful for small nonpolar solutes but less so for larger molecues such as benzene, the disagreement between experiment and theory being supposed to arise from the magnitude of the calculated ion-solute interactions (6,8). The present method, on the other hand, is very successful for NaCl with both large and small solute molecules (see Fig.…”

Section: Discussionmentioning

confidence: 79%

“…Pierotti has employed SPT to calculate the thermodynamic parameters of solution of nonpolar gases in nonpolar solvents (40) and in water (41), although some aspects of this procedure have been questioned (42,43). Subsequently Shoor and Gubbins (5) advanced a theory of salt effects on nonpolar nonelectrolytes using SPT, which was developed further by Masteron and Lee (6). Since then several sets of workers have used the approach for both polar and nonpolar solutes and for systems containing tetraalkylammonium ions (7)(8)(9)(10)(11)(12)(13).…”

Section: Discussionmentioning

confidence: 99%

“…In 1969 Shoor and Gubbins (5) applied solvated salts or to polar nonelectrolytes for reascaled particle theory to the problem, and this has, sons that will be apparent. relative to the McDevit-Long formulation (MLT), w e consider the transfer, at a given concentrahad a fair measure of success (6)(7)(8)(9)(10)(11)(12). The limita-tion in ideal dilute solution, of 1 mol of nonpolar ti0n.s of all these approaches have been .~mmarised nonelectrolyte (component 3), from pure solvent by Cross (3).…”

Section: Introductionmentioning

confidence: 99%

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A surface tension approach to the salting-out of nonpolar nonelectrolytes

Aveyard¹

1982

Can. J. Chem.

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ROBERT AVEYARD. Can. J. Chem. 60, 1317Chem. 60, (1982. A simple approach is developed for the salting-out of nonpolar molecules by strongly solvated salts. The standard free energy of transfer of solute from pure solvent to salt solution, and hence the salting coefficient, k, is calculated in terms of the surface tension increment caused by the addition of salt to the solvent. In its simplest form the method gives k in terms of the molar volumes of solvent and solute, and the osmotic coefficient of the salt solution. It is more successful in the prediction of k than the McDevit and Long theory, and it also has advantages over the more complex scaled particle theory of salt effects. In addition to a range of nonpolar solutes, the salt effects on some alcohols are also considered but application to polar solutes generally requires a knowledge of experimentally determined surface tension increments which are not widely available. The correct order of magnitude for the temperature coefficient of k at room temperature for some alkanes and H, in water is given, although minima ink as a function of temperature, which have sometimes been observed, are not reproduced.ROBERT AVEYARD. Can. J. Chem. 60, 1317Chem. 60, (1982. On a mis au point une methode simple de relargage des mol6cules non polaires par les sels fortement solvatb. On a calcule 1'6nergie libre standard de transfert du solute a partir du solvant pur jusqu'l une solution saline, et par consequent le coefficient de salinite, k, en fonction de I'incrdment de la tension de surface provoque par I'addition de sel au solvant. Dans saforme la plus simple, la mdthode permet d'obtenir k en fonction des volumes molaires de solvant et de solute et du coefficient d'osmose de la solution saline. Elle a plus de succks dans la prevision de k que la theorie de McDevit et Long et elle a certains avantages sur la theorie plus complexe de la particule a l'8chelle des effets de sel. En plus d'une variitk de solutes non polaires, on a igalement considere les effets de sel sur certains alcools; toutefois son application des solutes polaires requiert generalement une connaissance des increments de la tension de surface d6termin6s exp6rimentalement et ces incrdments ne sont generalement pas disponibles. On donne l'ordre de grandeur reel du coefficient de temperature de k a la temperature ambiante pour quelques alcanes et I'hydrogkne dans I'eau bien que les minima observes quelque fois pour k en fonction de la temperature ne soient pas reproduits.[Traduit par le journal]

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Section: Discussionmentioning

confidence: 79%

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A surface tension approach to the salting-out of nonpolar nonelectrolytes

Aveyard¹

1982

Can. J. Chem.

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“…The theoretical prediction of K salt has been carried out using several methods [1][2][3][4][5][6]; however, they require experimental physicochemical properties or ambiguously determined parameters, resulting in limited predictive ability. Therefore, predicting K salt directly from the molecular structure of the compound concerned it is of particular interest.…”

Section: Introductionmentioning

confidence: 99%

A simple 2D-QSPR model for the prediction of Setschenow constants of organic compounds

Fan

2016

Maced. J. Chem. Chem. Eng.

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A quantitative structure-property relationship (QSPR) analysis of the Setschenow constants (K salt ) of organic compounds in a sodium chloride solution was carried out using only two-dimensional (2D) descriptors as input parameters. The whole set of 101 compounds was split into a training set of 71 compounds and a validation set of 30 compounds by means of the Kennard and Stones algorithm. A general four-parameter equation, with correlation coefficient (R) of 0.887 and standard error of estimation (s) of 0.031, was obtained by stepwise multilinear regression analysis (MLRA) on the training set. The reliability and robustness of the present model was verified with leave-one-out cross-validation, randomization tests, and the external validation set. All of the descriptors contained in this model are calculated directly from the molecular 2D structures; thus, this model can be used to easily predict the K salt of other compounds not involved in the present dataset.Keywords: QSPR; Setschenow constants; 2D descriptor; multilinear regression analysis ЕДНОСТАВЕН 2D-QSPR-МОДЕЛ ЗА ПРЕДВИДУВАЊЕ НА КОНСТАНТИТЕ НА SETSCHENOW ЗА ОРГАНСКИТЕ СОЕДИНЕНИЈААнализата на квантитативната зависност на структурата и својствата (QSPR) на константите на Setschenow (K salt ) на органските соединенија во раствор од натриум хлорид е извршена користејќи само дводимензионални (2D) дескриптори како влезни параметри. Целото множество од 101 соединение беше поделено во множество за подготовка од 71 соединение и множество за валидација од 30 соединенија според алгоритамот на Kennard и Stones. Од множеството за подготовка со мултилинеарна регресиона анализа MLRA е добиена општа четирипараметарска равенка со коефициент на корелација R = 0,887 и стандардна грешка на процената s = 0,031. Веродостојноста и робусноста на овој модел беше верифицирана со повеќе тестови: вкрстена валидација со испуштање на еден параметар, тест на рандомизација, како и екстерно множество за валидација. Сите дескриптори содржат модел што се пресметува директно од молекулските 2D-структури, и така овој модел може да се користи за едноставно предвидување на K salt на други соединенија што не се вклучени во ова множество на податоци.

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“…Since then, Lucas and co-kvorkers (6-81, Masterton et cil. (9,10): and Shoos and Gubbins (11) have extended these calculations t o the solubility of gases in aqueous electrolyte solutions. Lucas u et al (12)(13)(14) have also applied the SPT to the heats and entropies of nonpolar gases in some aqueous solutions of t e t r a a l k y l a n~n~o n i~~n~ halides (R4NX) and alcohols.…”

Section: Introductionmentioning

confidence: 99%

Enthalpies, heat capacities, and volumes of transfer of the tetrabutylammonium ion from water to aqueous mixed solvents from the point of view of the scaled-particle theory

Desrosiers¹,

Desnoyers²

1976

Can. J. Chem.

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NICOLE DESROSIERS and JACQUES E. DESNOYERS. Can. J. Cheni. 54, 3800 (19761. The enthalpies. heat capacities, and volumes of transfer of the tetrabutjlammoniuni ion from water to urea-~+ater, 1ei.t-butyl alcohol -water, and sodium chloride -hater mixtures have been calculated at 25 C ~~s i~i g the scaled-particle theor). In general, the signs, magnitudes. and overall trends in the cosolve~lt concentration dependence of the properties are predicted from the cavit) contributions only. T h e x calculations are found to be very sensitive to the diameters chosen for the various species.For these calculations it was necessary t o liieasure with a dilatometer the coefticients of therlnal expansion of re1.r-butql alcohol-water niixtures as a function of concentration and temperature. NICOLE DESROSIERS et J A C Q U E~ E. D E \~Y E R S .Can. J. Cheni. 54. 3800 (1976). Les enthalpies, capacitis calorificl~~es et volumes de transfert du cation tCtrabutylanimoiiium de I'ea~i aux melanges eau-uree, eau -chlorure de s o d i~u n et eau-r~i.t-b~~ta!ioI ont Cte c a l c~~l e s a 25 ' C B I'aide de la theorie des particules calibrees (scalecl-particle theory). En general, les signes, les ordres de grandeur et les tendances deb dilYerentes propriet6s en fonction tie la concerltration en co\olvant sont predits h partir des tcrmes relatifs 2 la formation de cavitC seulenient. Ces calculs sont trks sensibles a u choix des diametres des dilferentes espkces en solution. Pour ces calculs il a etC nCcessaire de mesurer au moqen d'un dilatomktre les coellicients de dilatation cubiclue des melanges eau-rerr-butanol en fonction de la co~lcentratio~l et de la temperature.

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Salting coefficients from scaled particle theory

Cited by 149 publications

References 3 publications

A surface tension approach to the salting-out of nonpolar nonelectrolytes

A surface tension approach to the salting-out of nonpolar nonelectrolytes

A simple 2D-QSPR model for the prediction of Setschenow constants of organic compounds

Enthalpies, heat capacities, and volumes of transfer of the tetrabutylammonium ion from water to aqueous mixed solvents from the point of view of the scaled-particle theory

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