Development of a correlation between the non-polar solubility parameter, refractive index and molecular structure. I. Aliphatic hydrocarbons

Wingefors, Stig; Liljenzin, Jan‐Olov

doi:10.1002/jctb.280310116

Cited by 8 publications

(6 citation statements)

References 17 publications

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“…X values computed by Wingefors and Liljenzin (37,38) who developed a very accurate estimation method for the dispersive interaction parameters for hormal and branched alkanes: (7) where k is a constant for a given homologous series of liquids, n is the refractive index, V is the molar volume of the solvent, and the increments, gi;, are determined from the molecular structure. We observed no improvement in the estimated 7" values (7" values were 1.01, 0.998,0.999, 0.995, and 0.927 in pentane, hexane, heptane, decane, and hexadecane, respectively).…”

Section: Resultsmentioning

confidence: 99%

Predictive ability of the MOSCED and UNIFAC activity coefficient estimation methods

Park¹,

Carr²

1987

Anal. Chem.

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Section: Resultsmentioning

confidence: 99%

Predictive ability of the MOSCED and UNIFAC activity coefficient estimation methods

Park¹,

Carr²

1987

Anal. Chem.

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“…Thus, for instance Letcher and Govender 14 applied the method to mixtures of cyclic ethers with short alkanols, from methanol to propanol, and took n-heptane as the homomorph of the alkanol in every case. An additional problem is the disagreement found when reviewing as to the guidelines governing the selection of the apolar homomorph of a given molecule, 16,[18][19][20][21] geometric considerations apart. Let us examine the simplest case, that of linear compounds.…”

Section: Theorymentioning

confidence: 99%

Thermodynamics of Mixing Tetrahydropyran with 1-Alkanols and Excess Enthalpies of Homomorphy-Related Systems

2007

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Densities (F) and volumetric heat capacities (C p /V) have been measured at 298.15 K over the whole mole fraction range for the binary mixtures {tetrahydropyran + 1-propanol, + 1-butanol, + 1-pentanol, + 1-hexanol, + 1-heptanol, + 1-octanol, + 1-nonanol, or + 1-decanol}. From experimental data, the excess molar isobaric heat capacities (C p E ) were calculated. Excess molar volumes (V E ) are reported for the systems containing 1-propanol, 1-butanol, 1-pentanol, and 1-decanol. In order to assess and compare the different degrees of hetero-association in these mixtures, the corresponding negative enthalpic contributions at equimolar fraction (H int ) have been calculated semiquantitatively by using the apolar homomorph concept. With this aim, excess molar enthalpies (H E ) of {tetrahydropyran + 1-pentanol, + 1-nonanol, or + 1-decanol}, {tetrahydropyran + decane}, and {cyclohexane + 1-pentanol, + 1-heptanol, + 1-nonanol, or + 1-decanol} have been measured at 298.15 K. The results are discussed in terms of molecular interactions. The various steps of W-shape concentration dependence found in the C p E point to the occurrence of local nonrandomness in THP + alkanol mixtures.

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“…Wingefors and Liljenzin confirmed the practicality of eq 22 using the data of aliphatic hydrocarbons, ethers, and alcohols. 40,41 We noticed that the plot of δ d versus (n D 2 − 1)/(n D 2 + 2) for each type of liquids shows a linear correlation (Figure S9, SI), with an R 2 of ∼0.861 for nonpolar liquids, ∼0.692 for polar liquids, and ∼0.772 for H-bonded liquids. Commonly, a/V m ≪ 1, b/V m 2 ≪ 1, and ∑g ij ≈ 1.…”

Section: The Journal Ofmentioning

confidence: 94%

“…Some fundamental physical properties of substances such as the relative dielectric constant (ε r ), refractive index ( n D ), and density (ρ) are closely related to the intermolecular interactions, similar to the cases of γ and δ parameters. − Therefore, there must exist some intrinsic correlations between the characteristic parameters (γ and δ) and the fundamental physical quantities (ε r , n D , and ρ) for substances. ,, Several empirical (or semiempirical) equations relating γ t , δ t , and δ d to ε r and n D have been proposed for liquids so far, − but their accuracy and applicability are limited (see Results and Discussion). We noticed that almost all of the equations previously proposed do not involve density, an important physical quantity of substances.…”

Section: Introductionmentioning

confidence: 99%

Correlations of Surface Free Energy and Solubility Parameters with Dielectric Constant, Refractive Index, and Density for Liquids

Wang,

Hou

2024

J. Phys. Chem. B

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There should be some intrinsic correlations between the surface free energy (γ) and solubility (δ) parameters, called characteristic parameters here, of substances with their fundamental physical properties such as the refractive index ( n D), relative dielectric constant (εr), and density (ρ) because they are all related to intermolecular interactions. Understanding the correlations between characteristic parameters and fundamental physical quantities is of great fundamental and practical importance. In the current work, possible relationships between the characteristic parameters (γ and δ) and the physical quantities (n D, εr, and ρ) were explored by a trial-and-error fitting method based on the data of 92 liquids (including 14 nonpolar, 37 polar, and 41 hydrogen-bonded liquids). The γ parameters include total (γt), dispersive (γd), and polar (γp) ones, and the δ parameters include the Hildebrand parameter (δt) and the Hansen-dispersive (δd), polar (δp), and hydrogen-bonded (δh) ones. For each characteristic parameter, its relationship with the physical quantities was established. The applicability of the so-obtained relationships was confirmed using the data of another 66 liquids as an external data set. The empirical relationships can be used to estimate the characteristic parameters of liquids from their easily measurable physical quantities.

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Development of a correlation between the non-polar solubility parameter, refractive index and molecular structure. I. Aliphatic hydrocarbons

Cited by 8 publications

References 17 publications

Predictive ability of the MOSCED and UNIFAC activity coefficient estimation methods

Predictive ability of the MOSCED and UNIFAC activity coefficient estimation methods

Thermodynamics of Mixing Tetrahydropyran with 1-Alkanols and Excess Enthalpies of Homomorphy-Related Systems

Correlations of Surface Free Energy and Solubility Parameters with Dielectric Constant, Refractive Index, and Density for Liquids

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