Relative permittivity data of binary mixtures containing 2-butanol, 2-butanone, and cyclohexane

Gilani, A. Ghanadzadeh; Paktinat, N.; Moghadam, M.

doi:10.1016/j.jct.2010.11.009

Cited by 37 publications

(3 citation statements)

References 31 publications

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“…In our previous publications, − the dielectric, optical, and related excess data were reported for several H-bond donor/H-bond acceptor systems. Mainly heavy alcohols and noncyclic ketones were selected in the dielectric and optical studies, as they show a range of different behaviors.…”

Section: Introductionmentioning

confidence: 99%

Permittivities, Refractive Indices, Densities, and Excess Properties for Binary Systems Containing 1-Alkanols and Cyclopentanone

Gilani

Ramezani

2018

J. Chem. Eng. Data

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This study reports the experimental relative permittivity, refractive index, and density data for several polar binary systems containing a cyclic ketone (cyclopentanone) and a series of alkanols from C 2 to C 10 over the entire composition range at T = 298.15 and p = 101.3 kPa. Further study was performed on a polar−nonpolar system composed of cyclopentanone and cyclohexane at the mentioned temperature and pressure. The experimental data were analyzed with various approaches in a consistence framework and in terms of intermolecular interactions between the constituent molecules. The effective and corrective Kirkwood correlation factors were calculated, in order to investigate the H-bond structure formation in the mixtures. The intermolecular interactions were investigated through various excess parameters, namely, excess permittivity, excess refractive index, excess molar volumes, excess Helmholtz energies, and excess Kirkwood correlation factors.

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Section: Introductionmentioning

confidence: 99%

Permittivities, Refractive Indices, Densities, and Excess Properties for Binary Systems Containing 1-Alkanols and Cyclopentanone

Gilani

Ramezani

2018

J. Chem. Eng. Data

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“…In this work, a combination of the DFT hybrid functional B3LYP , with the basis set 6-311++G was used. The molecules were considered to be in a cavity within a liquid solvent composed of molecules of their own, and solvation was described according to the Polarizable Continuum Model (PCM). − This model is used to simulate the solute cavity via a set of overlapping spheres and requires the knowledge of dielectric constants, refractive indices, densities, and molar masses for each chemical species, which can be seen in Table S2, − in the Supporting Information. In addition, after the geometry optimization, a population analysis of the electrons was performed using the Natural Bond Orbital (NBO) function to determine orbital electronic densities and the consequent electrical charge distribution.…”

Section: Methodsmentioning

confidence: 99%

A Geometric Approach for the Calculation of the Nonrandomness Factor Using Computational Chemistry

Velho,

Barroca,

Macedo

2023

J. Chem. Eng. Data

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The nonrandomness factor (α) is a parameter related to the polarity (and consequent randomness of spatial orientation) of the molecules and is generally fixed between 0.20 and 0.47 since no technique has been developed so far for its accurate estimation. However, the consideration of a constant nonrandomness factor for mixtures is known to harden azeotrope description and to cause convergence issues in both the Nonrandom Two-Liquid (NRTL) and Universal Quasi-chemical (UNIQUAC) models, which have been widely applied in the correlation of phase equilibria. In this work, a novel geometric methodology, named Porto's approach, was applied in the calculation of the nonrandomness factors for 50 pure components (mainly alkanes, alcohols, and ketones) at 298.15 K and 0.1 MPa. This methodology relied on computational chemistry (Density Functional Theory, DFT) to minimize the energy of molecules in a cavity within a solvent composed of molecules of their own (applying the Polarizable Continuum Model, PCM), and thereafter define the most stable chemical configuration in the pure liquid state. Then, the nonrandomness factor of each component was determined based on its molecular dipole moment, which was calculated after a population analysis of the optimized partial electrical charges with the Natural Bond Orbital (NBO) function. This innovative approach was applied in the correlation of liquid−liquid equilibria (LLE) data for 15 ternary systems comprising only neutral molecules with NRTL and UNIQUAC. The classical methods (α = 0.2 or 0.3 for NRTL and α = 0.2 for UNIQUAC) were compared against the usage of a component-specific nonrandomness factor, and similar standard deviations were obtained. Hence, this work is considered a strong advance in the application of these excess free Gibbs energy models to phase equilibria estimation and opens the door to more accurate thermodynamic modeling of nonideal mixtures (such as the ones containing electrolytes) by providing enhanced physical meaning to the nonrandomness factors.

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“…Alifatični ketoni niže molarne mase su stabilne, bezbojne tečnosti uglavnom prijatnog, blago aromatičnog mirisa [31]. Ketoni su rastvorljivi u organskim rastvaračima, a budući da je karbonilna grupa odličan akceptor vodonične veze, niži ketoni su dobro rastvorljivi i u vodi [36].…”

Section: Tabela 31 Binarni I Ternerni Sistemiunclassified

Experimental determination and modeling of the volumetric properties, refractive indices and viscosities of the volumetric properties, refractive indices and viscosities of the multicomponent organic solvent mixtures

Knežević-Stevanović¹

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Relative permittivity data of binary mixtures containing 2-butanol, 2-butanone, and cyclohexane

Cited by 37 publications

References 31 publications

Permittivities, Refractive Indices, Densities, and Excess Properties for Binary Systems Containing 1-Alkanols and Cyclopentanone

Permittivities, Refractive Indices, Densities, and Excess Properties for Binary Systems Containing 1-Alkanols and Cyclopentanone

A Geometric Approach for the Calculation of the Nonrandomness Factor Using Computational Chemistry

Experimental determination and modeling of the volumetric properties, refractive indices and viscosities of the volumetric properties, refractive indices and viscosities of the multicomponent organic solvent mixtures

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