Isothermal (vapour+liquid) equilibrium of (cyclic ethers+ chlorohexane) mixtures: Experimental results and SAFT modelling

Bandrés, Isabel; Giner, Beatriz; López, M.C.; Artigas, H.; Lafuente, Carlos

doi:10.1016/j.jct.2008.03.017

Cited by 8 publications

(11 citation statements)

References 63 publications

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“…These results can be explained taking into account molecular characteristics of the pure compounds; thermodynamic properties of cyclic monoethers tetrahydropyran and tetrahydrofuran show that interactions between their molecules are not as strong as molecular interactions between other similar cyclic ethers such as 1,3-dixolane or 1,4-dioxane [22,24], and therefore, the weakening of the interactions between molecules of pure chemicals can be easily compensated for new interactions between unlike molecules.…”

Section: Tablementioning

confidence: 99%

“…SAFT is considered one of the most powerful tools in modelling and predicting thermodynamic properties. In previous works, we have found that interactions between cyclic ethers and the halogenated compounds studied can be represented by a unique additional parameter, k ij , which takes into account the deviation of the real behaviour of these mixtures form the predicted by the model SAFT [22][23][24]. In this paper we pretend to corroborate if the additional parameter proposed earlier is also transferable when the length of the chain of the halogenated compound is changed of if otherwise, there is no need to model the mixtures studied here with additional parameter.…”

Section: Introductionmentioning

confidence: 99%

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Phase equilibrium and thermophysical properties of mixtures containing a cyclic ether and 1-chloropropane

Nonay¹,

Giner²,

Giner³

et al. 2010

Fluid Phase Equilibria

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Section: Tablementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Phase equilibrium and thermophysical properties of mixtures containing a cyclic ether and 1-chloropropane

Nonay¹,

Giner²,

Giner³

et al. 2010

Fluid Phase Equilibria

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“…82 Bandreś et al 77,81 correlated the experimental data of some oxygenated heterocyclic compounds with the UNIFAC group contribution method 77 and SAFT EoS. 76 Sapei et al 59 In this work, the capability of the PC-SAFT EoS 86,87 in the correlation and prediction of thermodynamic properties of systems containing heterocyclic compounds has been investigated. The PC-SAFT pure parameters are calculated for N-, S-, and O-heterocycles by fitting on experimental vapor pressure and liquid density data.…”

Section: Introductionmentioning

confidence: 99%

“…Romero et al measured VLE of binary 1,4-dioxane with benzene, hexane, cyclopentane, cyclohexane. Bandrés et al , measured isobaric phase behavior of cyclic ethers (1,3-dioxolane, 1,4-dioxane, tetrahydrofuran, tetrahydropyran) with chlorohexane. Bendiaf et al studied isothermal vapor–liquid equilibria of binary systems furfuryl alcohol + toluene, furfuryl alcohol + ethanol, or furfural + toluene.…”

Section: Introductionmentioning

confidence: 99%

“…Giner et al correlated the experimental VLE data of cyclic ethers 1-chloropentane by Wilson, NRTL, and UNIQUAC model and with 1-chloropropane by SAFT-VR EoS . Bandrés et al , correlated the experimental data of some oxygenated heterocyclic compounds with the UNIFAC group contribution method and SAFT EoS . Sapei et al correlated the properties of 3-methylthiophene with the Wilson model.…”

Section: Introductionmentioning

confidence: 99%

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Phase Behavior Modeling of Mixtures Containing N-, S-, and O-Heterocyclic Compounds Using PC-SAFT Equation of State

Razavi

Khoshsima

Shahriari

2019

Ind. Eng. Chem. Res.

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In this study, thermodynamic modeling of mixtures including heterocyclic compounds using the perturbed chain statistical associating fluid theory (PC-SAFT) equation of state (EoS) is studied. The oxygen-, nitrogen-, or sulfur-containing heterocyclic molecules are modeled as nonassociating components. For some more aggregative associating compounds with −OH (furfuryl alcohol, tetrahydrofurfuryl alcohol, 2-thiophenemethanol, and 5-hydroxymethylfurfural) or −NH (azetidine, aziridine, pyrrole, pyrazole, pyrrolidine, pyrrolidone, piperidine, morpholine, imidazole, piperazine, and n-methylpiperazine) groups, two association sites are considered for each molecule. The pure component parameters of the PC-SAFT EoS are adjusted to vapor pressure and liquid density experimental data with average absolute relative deviation of 0.88 and 0.77%, respectively. Using the obtained parameters, the isobaric and isothermal phase behavior of binary systems is studied over a wide range of thermodynamic conditions. The average deviations between model calculations and experimental data for heterocycle + aromatics, heterocycle + cycloalkane, heterocycle + haloalkanes, heterocycle + alcohol, heterocycle + heterocycle, heterocycle + organic solvents, and heterocycle + hydrocarbon systems are about 1.79, 2.15, 1.03, 1.68, 2.81, 1.24, and 1.81% respectively. Furthermore, the solid–liquid equilibria of heterocycle mixtures have been predicted by estimation of melting and eutectic points over a wide range of compositions. The second-order-derivative thermodynamic properties of heterocyclic compounds including speed of sound (u s) and heat capacity (C p) have been also predicted. The obtained results are in good agreement with the experimental data.

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Fundamental Equation of State for Fluid Tetrahydrofuran

Fiedler,

Karog,

Lemmon

et al. 2023

Int J Thermophys

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An empirical fundamental equation of state in terms of the Helmholtz energy for tetrahydrofuran is presented. In the validity range from the triple-point temperature up to 550 K and pressures up to 600 MPa, the equation of state enables the calculation of all thermodynamic properties in the liquid, vapor, and super-critical regions including saturation states. Based on an extensive literature review, experimental data are represented within their experimental uncertainty. In the homogeneous liquid phase at atmospheric pressure, the uncertainty in density is 0.015 %, speed of sound is represented with an uncertainty of 0.03 %, and isobaric heat capacity has an uncertainty of 0.4 %. Isobaric heat capacities in the homogeneous vapor phase are described with an uncertainty of 0.2 %. Higher uncertainties occur above atmospheric pressure for all homogeneous properties. Depending on the temperature range, vapor pressure can be calculated with an uncertainty from 0.02 % to 3 %. The extrapolation behavior is evaluated, showing reasonable extrapolation behavior towards extreme conditions.

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Isothermal (vapour+liquid) equilibrium of (cyclic ethers+ chlorohexane) mixtures: Experimental results and SAFT modelling

Cited by 8 publications

References 63 publications

Phase equilibrium and thermophysical properties of mixtures containing a cyclic ether and 1-chloropropane

Phase equilibrium and thermophysical properties of mixtures containing a cyclic ether and 1-chloropropane

Phase Behavior Modeling of Mixtures Containing N-, S-, and O-Heterocyclic Compounds Using PC-SAFT Equation of State

Fundamental Equation of State for Fluid Tetrahydrofuran

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