Excess enthalpies and excess volumes of alkanol + n-heptane mixtures at high pressures

Renewable resources such as natural fats and oils are progressively used as feedstock for the chemical industry due to the depletion of fossil resources. Natural fats and oils primarily comprise triglycerides that are the basis for long-chain molecules such as fatty alcohols, fatty amines, and fatty acids. The saturated representatives of these individual families are composed of an identical functional head moiety and an n-alkylic residue that only varies in chain length within a homologous series. In the first part of our work (Haarmann et al., Ind. Eng. Chem. Res. 2019, 58 (7), 2551−2574) a heterosegmental approach of the Perturbed Chain Statistical Associating Fluid Theory was proposed with the focus on polar long-chain molecules. Within the heterosegmental approach, a (saturated and linear) long-chain molecule is modeled as comprising a tail domain described as an n-alkane and a universal head domain. In this work, this heterosegmental approach is extended to associating long-chain molecules with the focus on the homologous series of n-alcohols, n-amines, and n-alkyl carboxylic acids. Applying the heterosegmental approach, vapor pressures and saturated-liquid densities of the pure associating long-chain compounds were predicted in very good agreement with the experimental data. The same holds for the molar excess enthalpies of the binary mixtures long-chain compound + n-alkane, which were modeled for a broad range of chain lengths without using any additional model parameter. Moreover, the mutual solubilities in the binary mixtures long-chain compound + water could be predicted in remarkable agreement with the available experimental data for a broad range of chain lengths of the long-chain compounds.

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“… a Experimental data from refs − have been used. A dash indicates that no experimental data were available in the literature. …”

Section: Resultsmentioning

confidence: 99%

“… a For modeling, the binary dispersive parameters from Table were applied. Experimental data from refs − have been used. A dash indicates that no experimental data were available in the literature. …”

Section: Resultsmentioning

confidence: 99%

Heterosegmental Modeling of Long-Chain Molecules and Related Mixtures Using PC-SAFT: 2. Associating Compounds

Haarmann

Enders²,

Sadowski

2019

Ind. Eng. Chem. Res.

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“…Although constant H-bond energy has been assumed for the sake of simplicity in various thermodynamic models of associated alcoholic solutions [22], it is well-known fact that cooperativity, that is non-additivity of energy, occurs when hydrogen-bonding functional groups with both donor and acceptor properties form continuous chains or cycles [21]. Similarly to the excess molar volume, the excess molar enthalpy decreases with increasing pressure [23,24]. Moreover, the compressibility of pure ethanol is not so sensitive to pressure as that of binary mixtures and pure n-heptane ( figure 6).…”

Section: Discussionmentioning

confidence: 99%

Thermodynamic and acoustic properties of binary mixtures of alcohols and alkanes. II. Density and heat capacity of (ethanol+n-heptane) under elevated pressures

Dzida

Marczak

2005

The Journal of Chemical Thermodynamics

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“…VE as function of mole fraction x (alkanol) for 1-alkanol/ nonane mixtures according to eq 1 with parameters from Table III. He but also 1/E of alkanol/alkane mixtures (23,24) physical contribution arising from free volume effects.…”

Section: Discussionmentioning

confidence: 99%

Excess volumes of binary 1-alkanol/nonane mixtures at temperatures between 293.15 and 333.15 K

Wagner¹,

Heintz²

1986

J. Chem. Eng. Data

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Excess volumes VE of 1-propanol, 1-hexanol, 1-octanol, 1-decanol, and 1-dodecanol + nonane binary mixtures have been measured at 293.15, 298.15, and 333.15 K with a vibrating tube densitometer. The temperature dependence of VE Is discussed qualitatively In terms of a chemical and a physical contribution to VE. The data can be used to test a quantitative theoretical approach published recently which allows one to describe not only Ge, He, and CE but also VE for alkanol/alkane mixtures.

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Excess enthalpies and excess volumes of alkanol + n-heptane mixtures at high pressures

Cited by 28 publications

References 5 publications

Heterosegmental Modeling of Long-Chain Molecules and Related Mixtures Using PC-SAFT: 2. Associating Compounds

Heterosegmental Modeling of Long-Chain Molecules and Related Mixtures Using PC-SAFT: 2. Associating Compounds

Thermodynamic and acoustic properties of binary mixtures of alcohols and alkanes. II. Density and heat capacity of (ethanol+n-heptane) under elevated pressures

Excess volumes of binary 1-alkanol/nonane mixtures at temperatures between 293.15 and 333.15 K

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