Prediction of thermodynamic properties of polar mixtures by a group solution model

Ratcliff, G. A.; Chao, Kwang‐Chu

doi:10.1002/cjce.5450470208

Cited by 82 publications

(26 citation statements)

References 5 publications

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Section: Results a N D Discussionmentioning

confidence: 96%

“…In partitition studies the differences between the CH, and CH2 groups in the organic phase must also be considered. In general, both groups will behave in a more or less ideal manner in all but very polar solvents and the limited evidence available would suggest that, as a (Ratcliff & Chao, 1969) A log y m , = 4.54 (Tsonopoulos, 1970) log y m o = 0.00 (estimated from Hildebrand & Scott (1950) for benzene-alkyl benzene systems.) of limiting activity coefficients for alkylbenzenes-chloroform systems).…”

Section: * *mentioning

confidence: 99%

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Determination of the thermodynamics of the methyl group in solutions of drug molecules

Davis

1973

Journal of Pharmacy and Pharmacology

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The contribution of the CH, group to the solution thermodynamics of drug molecules is dependent on whether it is attached to a ring system or is in the terminal position in an aliphatic chain. In the former case group contributions for CH, are very similar to those found for the CH2 group. For instance, in partition, the CH, group contribution (log FCH,) is in the range 0.65 to 0.28 (AG = 2.303 RT log FCHJ and is dependent on the polarity of the organic solvent. The contribution for the terminal aliphatic CH, is not equivalent to the mid chain CH, and a CH, correction factor or 1.14 to 1.34 kcal mol-l (4.77 to 5.61 kJ mol-l), has been calculated from alkane solubility data and partition studies. The additivity of group contributions and the correct choice of reference state are also discussed.Davis, Higuchi & Rytting (1972) have previously showed that the methylene group contribution to the thermodynamics of solutions of drug molecules could be obtained from activity coefficients, Henry's law constants and partition coefficient data. The free energy of transfer of the CH, group from water to organic solvent ranged from -850 to -450 cal mol-1 (1 cal mol-l = 4.186 kJ mol-l) depending on the nature of the solvent and differences in group values could be rationalized in terms of solvent polarity. In this paper the methyl group is considered.Many authors have assumed that the CH, and CH, contributions are identical (Hansch & Anderson, 1967;Kakovsky, 1957; Hersh, 1971). So that for an alkanol (CnH2n + ,OH)

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Section: Results a N D Discussionmentioning

confidence: 96%

Section: * *mentioning

confidence: 99%

Determination of the thermodynamics of the methyl group in solutions of drug molecules

Davis

1973

Journal of Pharmacy and Pharmacology

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“…l nxr -AML(H=L\ (9) ln*tf*-R { T{-TJ (9) 5. Calculation Procedure It is knownthat the Wilson equation correlates molecular activity coefficients in the liquid phase accurately.…”

Section: Solid-liquid Equilibriamentioning

confidence: 99%

Prediction of solid-liquid equilibria from vapor-liquid equilibrium data using the solution of groups model.

Unno

Hoshino

Nagahama

et al. 1979

J. Chem. Eng. Japan

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A new algorithm, based on the solution of groups model, is proposed to predict liquid-phase activity coefficients. This method is not an extension of the so-called ASOGmodel but is rather a simple application of the solution of groups model. The molecular activity coefficients of solid-liquid equilibria were calculated directly from the correlated vapor-liquid equilibria of the other component pairs, which consisted of the same group as solid-liquid equilibria. This method was successfully used for predicting the solid-liquid equilibria of binary systems which included naphthalene as one component.

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“…This first assumption may be written in terms of heats of mixing as: (1) where the superscripts S and G denote the skeletal and group contributions respectively. The skeletal contribution accounts only for the difference in size of the molecules, and can be obtained from the heats of mixing of n-alkanes.…”

Section: The Group Solution Modelmentioning

confidence: 99%

Prediction of heats of mixing by a group solution model with application to alkane/alcohol mixtures

Ratcliff

1971

Can J Chem Eng

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Group solution models of liquid mixtures have been used previously to predict excess free energies of non-ideal systems.With increasing experimental data available on heats of mixing, the application of a similar model to excess enthalpies has been investigated. The model allows for both structural and group contributions to excess enthalpies. The former contribution is determined from experimental data on mixtures of alkanes. The group contribution has been determined at 25OC and 45OCfor systems containing alkanes and alcohols. Predictions require no experimental data on the system in question, and are in

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Prediction of thermodynamic properties of polar mixtures by a group solution model

Cited by 82 publications

References 5 publications

Determination of the thermodynamics of the methyl group in solutions of drug molecules

Determination of the thermodynamics of the methyl group in solutions of drug molecules

Prediction of solid-liquid equilibria from vapor-liquid equilibrium data using the solution of groups model.

Prediction of heats of mixing by a group solution model with application to alkane/alcohol mixtures

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