Isobaric vapor-liquid equilibrium data for the system n-hexane-2-propanol

Rotter, John M.; Knickle, Harold N.

doi:10.1021/je60074a006

Cited by 7 publications

(7 citation statements)

References 3 publications

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“…Figure 3 clearly shows that the computational results from COSMO-RS model are in good agreement with the experimental data [27]. Hence, the COSMO-RS model can be used to predict the vapor-liquid equilibrium behavior of 2-propanoln-hexane azeotrope system with satisfying accuracy.…”

Section: Effect Of Ils Extractant On the Vapor-liquid Equilibriumsupporting

confidence: 59%

Application of ionic liquid extractant in enhanced separation of 2-propanol-n-hexane azeotrope system

Li,

Zhu,

Ding

2024

J. Phys.: Condens. Matter

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2-Propanol and n-hexane are widely used (as) chemical reagents in electronic, pharmaceutical, and chemical industries. An efficient separation of the azeotropic system of 2-propanol-n-hexane is of profound practical significance. By using the COSMO-RS predictive model, ionic liquids as extractants for separating the azeotropic system of 2-propanol-n-hexane were evaluated with selectivity coefficients (S) and capacity (C) as the evaluation indexes. Based on the evaluation results, one high-performance extractants named hydroxylamine Cl (C8A19) was selected from 435 kinds of ionic liquids designed by combining 29 kinds of anions and 15 kinds of cations. Moreover, the reliability of the model in predicting the vapor-liquid phase equilibrium behavior of 2-propanol-n-hexane system was verified. Then, the effect of C8A19 on the vapor-liquid phase equilibrium of the 2-propanol-n-hexane system was investigated theoretically and experimentally. The results show that the azeotrope of the system can be broken when the molar fraction of C8A19 is 0.02, denoting that C8A19 can be used for enhanced separation of 2-propanol-n-hexane system. On the basis of the aforementioned study, the selectivity mechanism of the extractant was analyzed from the perspective of microscopic molecular interactions by using the descriptor (σ-profiles) of COSMO-RS. This study provides both theoretical and data support for further designing high-performance ionic liquid extractants and extraction process.

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Section: Effect Of Ils Extractant On the Vapor-liquid Equilibriumsupporting

confidence: 59%

Application of ionic liquid extractant in enhanced separation of 2-propanol-n-hexane azeotrope system

Li,

Zhu,

Ding

2024

J. Phys.: Condens. Matter

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“…The system under study contains five (S)-BINOL molecules that were randomly inserted in the solvent layer (Figure 1A). The first MD run was conducted using a Langevin piston of 1 atm for 10 ns to equilibrate the system which rapidly reached a density close to the experimental value in the bulk (2.23 vs 2.2 g/cm 3 for silica and 0.67 vs 0.676 g/cm 3 for the solvent), 51 Figure 1A. Interestingly, the equilibrated structure displays a certain phase segregation in the density profile between n-hexane and 2propanol molecules, with the latter forming a layer on top of the silica surface.…”

Section: Resultsmentioning

confidence: 99%

Peptoids as a Chiral Stationary Phase for Liquid Chromatography: Insights from Molecular Dynamics Simulations

et al. 2021

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Peptoids are peptide regioisomers with attractive structural tunability in terms of sequence and three-dimensional arrangement. Peptoids are foreseen to have a great potential for many diverse applications, including their utilization as a chiral stationary phase in chromatography. To achieve chiral recognition, a chiral side chain is required to allow specific interactions with a given enantiomer from a racemic mixture. One of the most studied chiral stationary phases, built with (S)-N-1-phenylethyl (Nspe) units, was shown to be successful in resolving racemic mixtures of binaphthyl derivatives. However, there is currently no description at the atomic scale of the factors favoring its enantioselectivity. Here, we take advantage of steered molecular dynamics simulations to mimic the elution process at the atomic scale and present evidence that the predominantly right-handed helical conformation of Nspe peptoids and their ability to form stronger hydrogen bonds with the (S) enantiomer are responsible for the chiral recognition of the popular chiral probe 2,2′-bihydroxy-1,1′-binaphthyl.

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“…Concentration measurements were accurate to better than ±0.008 mole fraction unit. The analytical method used in this work (GLC) is assumed to be more reliable than the density one used by Govindaswamy et al (1976) and Rotter and Knickle (1977).…”

Section: Apparatus Andmentioning

confidence: 99%

“…Only the isothermal data are considered by DECHEMA (Gmehling and Onken, 1977) to be thermodynamically consistent; all the isobaric data sets fail to pass the Fredenslund test (Fredenslund et al, 1977). In addition, the data published by Rotter and Knickle (1977) present a maximum in the curve that describes the variation of the activity coefficient of 2-propanol with concentration without a corresponding minimum value in the curve of the second component. This behavior contradicts the one predicted by the Gibbs-Duhem equation, and the anomaly reported is probably a result of experimental errors.…”

mentioning

confidence: 97%

“…The system hexane + 2-propanol has been studied at constant pressure (Govindaswamy et al, 1976;Morozov et al, 1978;Rotter and Knickle, 1977;Vijayaraghavan et al, 1964) and constant temperature (Barraza and Edwards, 1982;Berro and Neau, 1981). Only the isothermal data are considered by DECHEMA (Gmehling and Onken, 1977) to be thermodynamically consistent; all the isobaric data sets fail to pass the Fredenslund test (Fredenslund et al, 1977).…”

mentioning

confidence: 99%

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Isobaric Vapor-Liquid Equilibria in the Binary System Hexane + 2-Propanol

Wisniak¹,

Akunis²

1995

J. Chem. Eng. Data

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New vapor-liquid equilibrium data have been obtained for the binary system hexane + 2-propanol at 94.4 kPa to compare with previously reported data assumed to be thermodynamically inconsistent. The system exhibits large positive deviations from ideal behavior and an azeotrope that boils at 332.92 K and contains 73.3 mol % hexane. The activity coefficients and boiling point of the solution were correlated with its composition by the Redlich-Kister, Wilson, UNIFAC, UNIQUAC, and Wisniak-Tamir models.The properties of hydrogen-bonding substances such as alcohols may be explained by the concept of multispecies association. It is observed experimentally that associated solutions exhibit large deviations from ideal behavior, and the major part of these deviations may be attributed to interactions leading to the formation of associated complexes. In mixtures of alcohols and saturated hydrocarbons one group is self-associating and interacts with the other only by physical forces. Solutions of alcohols and hydrocarbons are known to deviate strongly from ideal behavior. Mixtures of alcohols and saturated hydrocarbons are complex because the degree of alcohol bonding is strongly

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Isobaric vapor-liquid equilibrium data for the system n-hexane-2-propanol

Cited by 7 publications

References 3 publications

Application of ionic liquid extractant in enhanced separation of 2-propanol-n-hexane azeotrope system

Application of ionic liquid extractant in enhanced separation of 2-propanol-n-hexane azeotrope system

Peptoids as a Chiral Stationary Phase for Liquid Chromatography: Insights from Molecular Dynamics Simulations

Isobaric Vapor-Liquid Equilibria in the Binary System Hexane + 2-Propanol

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