Excess molar volumes of binary mixtures of alkyl acetates with hexane, tetrachloromethane, and trichloromethane

Oswal, S.L.; Patel, Ila

doi:10.1016/s0378-3812(98)00263-5

Cited by 28 publications

(11 citation statements)

References 23 publications

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“…The molar volume of each solvent mixture is obtained from data available in the literature . For most systems, the excess molar volume (

V_{normalm}^{Ex}

) data in the literature is fit using a suitable function and then interpolated with respect to the experimental mole fractions of chloroform ( X CF ) to find

V_{normalm}^{Ex}

for the solvent blends used in this study.…”

Section: Resultsmentioning

confidence: 99%

Aggregation Behavior of Poly(3‐hexylthiophene) in Solvent Mixtures: Linear Solvation Energy Relationship (LSER) Modeling and COSMO‐RS Calculations

Sapolsky

McFaddin

Boucher

2018

Macro Chemistry & Physics

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The solubility and self‐assembly behavior of poly(3‐hexylthiophene) (P3HT) in solvent mixtures, and the dominant intermolecular forces related to these attributes, have only been partially scrutinized. In this work, the extent of aggregation of amorphous P3HT and the structural order of P3HT aggregates (Mn ≈ 20 kDa and Mn ≈ 75 kDa) are investigated in 54 solvent mixtures of chloroform with acetone, acetonitrile, dichloromethane, ethyl acetate, ethanol, and n‐hexane. Correlations between the molecular mass, the extent of aggregation, the structural order of the aggregates, and the nature of the solvent‐P3HT interactions are studied using a (1) linear solvation energy relationship (LSER) modeling and (2) solubility parameter‐based Flory–Huggins interaction parameters, χ. In addition, COSMO‐RS calculations are used to assess correlations between the extent of aggregation and the activity coefficients, γ, of P3HT. The results reveal that the extent of aggregation and the structural order of the P3HT aggregates are governed by different solvent–P3HT interactions. LSER modeling shows that the nucleophilicity and polarity of the solvent blends are the principal determinant of the structural order of P3HT aggregates. This result, which is based on an independent experimental method, supports previous computational results using COSMO‐RS σ‐profiles to assess the nucleophilicity and polarity of the solvent.

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“…The molar volume of each solvent mixture is obtained from data available in the literature . For most systems, the excess molar volume (

V_{normalm}^{Ex}

) data in the literature is fit using a suitable function and then interpolated with respect to the experimental mole fractions of chloroform ( X CF ) to find

V_{normalm}^{Ex}

for the solvent blends used in this study.…”

Section: Resultsmentioning

confidence: 99%

Aggregation Behavior of Poly(3‐hexylthiophene) in Solvent Mixtures: Linear Solvation Energy Relationship (LSER) Modeling and COSMO‐RS Calculations

Sapolsky

McFaddin

Boucher

2018

Macro Chemistry & Physics

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“…The molar volume of each solvent mixture is obtained from density, ρ, and excess molar volume, m Ex V , data available in the literature. [49][50][51][52][53][54] We used the mass concentrations to calculate the FSPs and HSPs, but we used the mole fraction concentrations for the LSER calculations because there is a more linear correlation between ln(X P3HT ) and the LSER parameters (E T N , α, β, π*, V m , and δ T ). The concentrations of P3HT and LSER parameters are presented in Section SIV in the Supporting Information.…”

Section: Resultsmentioning

confidence: 99%

“…The molar volumes of the pure solvents were taken from the literature. The molar volume of each solvent mixture is obtained from density, ρ, and excess molar volume,

V_{normalm}^{Ex}

, data available in the literature . We used the mass concentrations to calculate the FSPs and HSPs, but we used the mole fraction concentrations for the LSER calculations because there is a more linear correlation between ln( X P3HT ) and the LSER parameters (

E_{T}^{N}

, α, β, π*, V m , and δ T ).…”

Section: Resultsmentioning

confidence: 99%

Impact of Varying Binary Solvent Gradients on the Solubility Parameters of Poly(3‐hexylthiophene)

Sharp

Taylor

Andrews

et al. 2018

Macro Chemistry & Physics

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Current methods for estimating the solubility parameters (SPs) of a solute, particularly conjugated polymers and organic semiconductor moieties, suffer from theoretical and computational deficiencies that have led to many questions and investigations that seek improvement in solubility parameter theory. This investigation focuses on the variation of SPs of a protype conjugated polymer, poly(3‐hexylthiophene), using (1) different set of solvents and binary solvent mixtures having a broad range of chemical characteristics, and (2) multiple computational methodologies, for example, functional solubility parameter and Hansen solubility parameter approaches. The results reveal that the choice of solvents and the fitting methodology impact the empirical SPs when using the binary gradient method. The validity of the observed SPs and the relative contributions of the dispersion, polar, and hydrogen‐bonding interactions are further rationalized using linear solvation energy relationship modeling of the solubility data.

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“…As background information, application of this method to the corresponding binaries with ethyl ethanoate from a previous work Table 1 Thermodynamic properties used in the modelization procedure of the binaries methyl ethanoate + alkanes, references and operating conditions. [19] a , [26] a , [28] a , [32] a 298 101 [19], [33] a , [34] a 303 101 [27] a , [ [18] a , [26] a , [28] a , [31] a , [33] a 298 101 [18], [33] a , [38] 291 101 This work 298 101 This work 318 101 This work 318 101 This work 298 101 [20] 298 101 [20] a , [31] a , [33] a a Data not used in the correlation procedure of the corresponding system.…”

Section: Introductionmentioning

confidence: 99%

Multiproperty modeling for a set of binary systems. Evaluation of a model to correlate simultaneously several mixing properties of methyl ethanoate+alkanes and new experimental data

Fernández

Pérez

Ortega

et al. 2013

Fluid Phase Equilibria

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a b s t r a c tThis work makes a theoretical-experimental contribution to the study of ester and alkane solutions. Experimental data of isobaric vapor-liquid equilibria (VLE) are presented at 101.3 kPa for binary systems of methyl ethanoate with six alkanes (from C 5 to C 10 ), and of volumes and mixing enthalpies, v E and h E . An interpretation of the behavior and a verification of structural models proposed previously by the same group are also given. For the treatment of thermodynamic data a polynomial model is proposed to obtain a simultaneous correlation of different properties available for a same system. Liquid-liquid equilibrium (LLE) data at low pressure are also used and c E p values, taken from literature, to perform the correlations described, generating a working procedure which is started on LLE data. The properties used for correlating are obtained in very different working conditions making it difficult to obtain a single correlation. However, the procedure followed produces good multiproperty correlations for each of the systems. An extended version of the NRTL model is also used with the purpose of comparing the efficacy of the method and model proposed, and produces acceptable results for the isobaric and isothermal VLE equilibrium but not for the LLE. Specifically, the model does not take into account the variation in h E = ϕ(T), as it does not reproduce the c E p . Estimates of the same properties made with the UNIFAC group contribution method are comparable to those obtained with the correlative NRTL method.

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Excess molar volumes of binary mixtures of alkyl acetates with hexane, tetrachloromethane, and trichloromethane

Cited by 28 publications

References 23 publications

Aggregation Behavior of Poly(3‐hexylthiophene) in Solvent Mixtures: Linear Solvation Energy Relationship (LSER) Modeling and COSMO‐RS Calculations

Aggregation Behavior of Poly(3‐hexylthiophene) in Solvent Mixtures: Linear Solvation Energy Relationship (LSER) Modeling and COSMO‐RS Calculations

Impact of Varying Binary Solvent Gradients on the Solubility Parameters of Poly(3‐hexylthiophene)

Multiproperty modeling for a set of binary systems. Evaluation of a model to correlate simultaneously several mixing properties of methyl ethanoate+alkanes and new experimental data

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