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Benzene separation from hydrocarbon mixtures is a challenge in the refining and petrochemical industries. The application of liquid–liquid extraction process using ionic liquids (I.Ls) is an option for this separation. The selection of the most appropriate I.L. for this application is a challenging task due to the variety of anion and cation structures. In the current study, the benzene distribution between the aliphatic hydrocarbon-rich and I.L.-rich phases has been evaluated using the Quantitative Structure–Property Relationship (QSPR) method. A dataset comprising of 112 ternary systems (namely, I.L., benzene, and aliphatic hydrocarbon) was compiled after an extensive review of literature. The primary dataset consists of 17 anions, 20 cations, and 12 aliphatic hydrocarbons. Therefore, the impact of the structure of anion, cation, or aliphatic hydrocarbon on the benzene distribution between the aliphatic hydrocarbon-rich and I.L.-rich phases has been investigated. The linear QSPR models were constructed using Multiple Linear Regression (MLR). The statistical evaluation of the final linear model showed that the constructed model (R2 = 0.900) has an acceptable capability to predict the mole fraction of benzene in the I.L.-rich phase. Additionally, non-linear QSPR models were developed using Genetic Programming (GP) and Artificial Neural Network (ANN) machine learning methods. The statistical evaluation of the GP model (R2 = 0.927) and ANN model (R2 = 0.939) showed that non-linear models had slightly higher prediction accuracy compared to the linear model. The final QSPR model was developed using the BELe3 cation descriptor which is a 2D Burden eigenvalues descriptor and HTm anion descriptor which is a 3D GETAWAY descriptor. After model construction, the selected molecular descriptors of anion and cation structures has been interpreted. The results showed that the size and the electronegativity of the atoms in the anion and cation structure are probably important parameters that affect the benzene distribution between the aliphatic hydrocarbon-rich and I.L.-rich phases. Additionally, the anion shape can be considered as an effective parameter in the benzene extraction process. [ABSTRACT FROM AUTHOR]

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In order to separate phenol from water, at 101.3 kPa, the liquid-liquid equilibria (LLE) data of water + phenol + solvents (trichloromethane, isoamyl alcohol) were obtained at 298.15, 303.15, and 313.15 K. The ability of the extractant to extract phenol from water was evaluated by the distribution coefficient (D) and selectivity coefficient (S). The Bachman and Hand equations were used to verify the reliability of the LLE data with the linear coefficient was greater than 0.98%. The LLE data was correlated with the NRTL and UNIQUAC models to obtain a binary interaction parameter with an RMSD not greater than 0.36%. [ABSTRACT FROM AUTHOR]

New liquid–liquid equilibrium data of ternary systems of mono ethylene glycol + n‐pentane + methanol, mono‐ethylene glycol (MEG) + n‐pentane + ethanol, and mono ethylene glycol + n‐pentane + n‐butanol from 283.15 to 293 K are presented in this work. Binodal curves were obtained by the cloud point titration method. Tie‐line compositions were obtained through density and sound velocity measurements of phases in equilibrium. Results show that the solubility increases with temperature in all systems and decreases as the alcohol chain increases. The relative solubility data indicate that the alcohols are more soluble in MEG than in n‐C5. The obtained experimental data were successfully correlated using the CPA and the PC‐SAFT equation with appropriate binary interaction parameters. [ABSTRACT FROM AUTHOR]

New thermodynamic data are reported for aqueous solutions of highly fluorinated alcohols of different chain lengths. The liquid-liquid equilibrium (LLE) T-x diagram of the binary mixture (1H,1H-perfluoropropanol + water) was determined, as well as the LLE phase diagram of the ternary mixture (1H,1H-perfluoropropanol + 1-propanol + water) at 298.15 K and atmospheric pressure. The mutual solubilities of water with several linear perfluorinated alcohols (CF 3 (CF 2) n CH 2 OH, n = 1–5) and the tertiary alcohol perfluoro- t -butanol ((CF 3) 3 COH) were also measured at 298.15 K. Finally, volumetric properties such as the excess molar volumes and partial molal volumes at infinite dilution of the different fluorinated alcohols in water were also determined and discussed comparing with equivalent data from the literature for the corresponding hydrogenated alcohols. [ABSTRACT FROM AUTHOR]

[Display omitted] • Mixed-solvent electrolyte (MSE) semi-empirical framework used. • Binary interaction parameters determined by using literature and experimental data. • Model built with iron speciation, water activity, and extraction data. • Iron extracted as FeCl 4 - by protonated tri- n -butyl phosphate. • Prediction of iron and HCl extraction is possible, even for extrapolated conditions. Hydrometallurgical processes are crucial to reducing the environmental impact of metal recovery, yet dealing with iron impurities is a major challenge. This paper presents a semi-empirical predictive thermodynamic model for iron removal from chloride media by solvent extraction with tri- n -butyl phosphate (TBP). This model is built upon the OLI mixed-solvent electrolyte framework (OLI-MSE). It goes beyond traditional thermodynamic models by incorporating the non-ideality of both the aqueous and organic phases in a single, chemistry-based thermodynamic model. On top of the OLI-MSE framework lies the chemical model that depicts the extraction of Fe(III) by forming an ion pair between the FeCl 4 – anion and protonated TBP (TBPH+) in the organic phase. The iron(III)-containing ion pair in the organic phase is further stabilized by interactions with neutral TBP molecules. Developing the model required modeling the Fe(III) – chloride chemistry in the aqueous phase, optimizing the HCl extraction model, and fitting the parameters between FeCl 4 –, TBPH+, and TBP to experimental solvent extraction data. The resulting thermodynamic model can predict the solvent extraction of iron(III) from complex feed solutions by TBP in aliphatic diluents at all concentrations up to undiluted TBP. It can be used to calculate the equilibrium energies and composition, and the species present at equilibrium. [ABSTRACT FROM AUTHOR]

[Display omitted] • LLE data for the quaternary systems of H 2 O+H 3 PO 4 + DIPE+TBP/MIBK. • Study of the effect of TBP and MIBK on the three-phase zone. • Three-phase zone disappeared after the addition of 0.206 of TBP and 0.583 of MIBK. • The mixed solvent (TBP+DIPE) is the best-performing solvent. • The mixed solvent (0.3TBP+0.7DIPE) has the potential to enhance H 3 PO 4 extraction. The three-liquid-phase formation in the ternary system of water + phosphoric acid + diisopropyl ether (DIPE) makes the phosphoric acid extraction only effective for acid mass fractions above 0.69. To avoid the undesirable formation of the third phase and enhance acid extraction, particularly at low concentrations, two phase modifiers, methyl isobutyl ketone (MIBK) and tributyl phosphate (TBP), were systematically studied. In order to quantify the synergetic effect of the mixed solvents of DIPE+TBP and DIPE+MIBK, the liquid–liquid equilibria for the quaternary systems of H 2 O+H 3 PO 4 + DIPE+TBP and H 2 O+H 3 PO 4 + DIPE+MIBK were fully established for different DIPE/phase modifier (TBP or MIBK) mass ratios (90/10, 70/30, 50/50, and 20/80) at 298.2 K under atmospheric pressure using the cloud point and Othmer graphical method. Othmer-Tobias and Hand correlations were used to fit the tie-line data and assess its consistency. In addition, the behavior of the three-phase zone was also studied as a function of the phase modifiers content. Separation factor (S) and acid distribution (D 2) were used to identify the most effective solvent with the potential to enhance phosphoric acid extraction from aqueous solutions. [ABSTRACT FROM AUTHOR]

• Six solubility curves were obtained for ATPSs containing choline salts > three tie-lines were found for {ethyl lactate + choline bitartrate + water} > partition studies of 3 pharmaceuticals were carried out in the novel ATPS > salicylic acid and acetaminophen were effectively extracted to the top phase. Aqueous Two-Phase Systems (ATPSs) constitute extractive media with applicability for the removal of a wide range of solutes, such as antioxidants or pharmaceuticals, and can be designed in a non-toxic and environmentally friendly manner. Nevertheless, prior to their general use at large scale, their liquid-liquid equilibria (solubility curves and tie-line compositions) need to be thoroughly determined. In this work, 6 solubility curves were obtained for novel aqueous ternary systems containing choline salts (choline chloride, choline bicarbonate, choline (2R,3R)-bitartrate and choline di-hydrogen citrate) and either ethyl lactate (EL) or polyethylene glycol (PEG), at 298.15 K and 0.1 MPa. Moreover, 3 tie-line compositions were successfully determined for the system {ethyl lactate (1) + choline (2R,3R)-bitartrate (2) + water (3)}. Then, this novel ATPS was applied in the removal of three common pharmaceutical pollutants from aqueous media (acetaminophen, amoxicillin and salicylic acid). In these partition studies, salicylic acid and acetaminophen were effectively extracted to the top phase, with the highest partition coefficients (K = 9 ± 2) being obtained for salicylic acid in the longest tie-line (length of 0.8816). Acetaminophen achieved the most promising results (K = 2.2 ± 0.1) in the shortest tie-line (length of 0.6192). [Display omitted] [ABSTRACT FROM AUTHOR]

In this study, a modified Peng-Robinson equation of state with the Huron-Vidal-NRTL mixing rules is used to describe phase equilibria (at low pressure) of perfluorohexane/alkane, perfluoroheptane/alkane, and perflurooctane/alkane mixtures. Generalized expressions for binary interaction parameters (PIBs) as a function of the RTc/Pc ratio of alkanes are developed for each perfluoroalkane and n-alkanes series. In total, 15 mixtures are analyzed. For each mixture, generalized expressions are obtained by fitting experimental liquid-liquid equilibria (LLE) data from three different mixtures at 100 KPa. For validation, LLE and liquid-vapor equilibria (LVE) predictions are performed for four mixtures and six mixtures respectively. The results show that the proposed model is simple and describes the upper critical solution temperatures of each perfluoroalkane/alkanes series with an absolute deviation of 0.67%. It is concluded that adequate predictions of homoazeotropes behavior can be obtained when vapor liquid equilibria are analyzed. [ABSTRACT FROM AUTHOR]

Liquid − liquid equilibrium (LLE) data for the water + 2,3-butanediol (2,3-BD) + solvent (n-hexanol or iso-pentanol) ternary systems were obtained at different temperatures (298.2, 308.2, and 318.2 K) under 101.3 kPa. Distribution coefficients and separation factors were calculated accordingly. Distribution coefficients and separation factors were greater than 0.2 and 2.5, respectively, for both n-hexanol and iso-pentanol, which indicated that they were feasible to extract 2,3-BD from aqueous solution. Meanwhile, the reliability of the experimental LLE data was confirmed by both Othmer − Tobias equation and Hand equation. Lastly, the LLE data were correlated by both thermodynamic nonrandom two-liquid (NRTL) and universal quasi-chemical (UNIQUAC) models, and their binary interaction parameters were correlated from the data. In addition, topological analysis related to the Gibbs minor common tangent test was applied to validate the binary interaction parameters. Supplemental data for this article is available online at here. [ABSTRACT FROM AUTHOR]

In order to separate o-cresol from wastewater and supplement the related parameters of o-cresol + solvent (isoamyl alcohol), the liquid–liquid equilibrium (LLE) data of isoamyl alcohol + o-cresol + water was determined at 298.2, 308.2 and 318.2 K, under 101.3 kPa. Comparing the distribution coefficients (D) and separation factors (S) of isoamyl alcohol, it is found that the isoamyl alcohol was great for extracting o-cresol from water. The consistency was verified by the Othmer–Tobias and Hand equations. Meanwhile, the NRTL and UNIQUAC thermodynamic models of this system were correlated using Aspen Plus 8.4. The root mean square deviation (RMSD) values were less than 0.42%. In addition, the reliability of regression parameters was verified using the GUI-MATLAB tool. [ABSTRACT FROM AUTHOR]

Metaheuristic algorithms such as the genetic algorithm (GA) and cuckoo search (CS) algorithms have been widely used for phase equilibria computation. In the present work, correlation of the liquid–liquid splitting of 1,3‐dioxolane + water and 1,4‐dioxane + water mixtures using the buffers 3‐n‐morpholino‐propanesulfonic acid (MOPS), 3‐[4‐(2‐hydroxymethyl)‐1‐piperazinyl]‐propanesulfonic acid (HEPPS), and the ionic‐liquid (IL) tetra‐methyl‐ammonium 3‐[4‐(2‐hydroxymethyl)‐1‐piperazinyl]‐propanesulfonate [TMA][EPPS] is performed by the GA‐NRTL, CS‐NRTL, GA‐UNIQUAC, and CS‐UNIQUAC methods. Thermodynamically consistent binary interaction parameters are obtained after a rigorous investigation of the dimensionless excess Gibbs free energy of mixing GM(L)/RT topology thereby satisfying the Gibbs minor common tangent phase stability test. The results indicate that the GA‐UNIQUAC method performs the best for correlating the biphasic regions with very high quantitative accuracies and well‐resolved GM(L)/RT surface description. Furthermore, the UNIQUAC model is significantly enhanced by incorporating a thermodynamically consistent extended Pitzer‐Debye‐Hückel* (PDH*) contribution term considering weak electrostatic long‐range interactions within the IL‐rich phases. [ABSTRACT FROM AUTHOR]

Mutual solubilities of water with n-alkanes, cycloalkanes, iso-alkanes (branched alkanes), alkenes, alkynes, alkadienes, and alkylbenzenes were calculated at 298 K for 153 systems not yet measured. Recommended data for 64 systems reported in the literature were compared with the predicted values. The solubility of the hydrocarbons in water was calculated with a thermodynamically based equation, which depends on specific properties of the hydrocarbon. The concentration in the second coexisting liquid phase (water in hydrocarbon) was calculated using liquid-liquid equilibrium with an equation of state, which takes into account the self-association of water and co-association of water with π-bonds of the hydrocarbons. [ABSTRACT FROM AUTHOR]

Three polystyrene parameters for the modified Sanchez‐Lacombe equation of state were estimated by performing a correlation of the cloud and critical point data for six well defined polystyrene + hydrocarbon mixtures. The volume shift, a fourth parameter, was adjusted to the polystyrene pressure‐volume‐temperature (PVT) data. A parameterization of the modified Sanchez‐Lacombe equation of state is used to estimate the hydrocarbon parameters given their critical temperature, critical pressure, and acentric factor, but these properties are not available for the polymer. The original polystyrene parameters estimated solely on the pure component PVT data results have difficulty representing the slope and curvature of the cloud points of binary polystyrene + hydrocarbon mixtures. A previous technique for adjusting one of the polystyrene parameters to match the cloud points with the remainder fit to the PVT data results in an improved match over the pure component PVT data alone. Adjusting three polystyrene parameters can better match the cloud points of a binary polystyrene + hydrocarbon mixture, while only increasing the absolute average deviation in pure polystyrene density by 0.07%. The polystyrene parameters obtained by fitting the cloud points were used to correlate the bubble points of polystyrene in other solvents. [ABSTRACT FROM AUTHOR]

[Display omitted] • Liquid-liquid equilibria for 5 nonaqueous two-phase systems (+1 aqueous two-phase system) has been investigated. • Different types of luminance dependency in the vicinity of cloud-point has been pointed out. • The use of NRTL model and empirical correlation for collected data has been discussed. The cloud–point method was used to determine temperatures located on the binodal surface for several nonaqueous two-phase systems containing formamide, and: {1–pentanol + NaBr} or {1–pentanol + NaNO 3 }, or {1–butanol + NaNO 3 }, or {1–butanol + D–sorbitol}, or {acetonitrile + D–fructose}. For comparison purposes, the measurements were made in the water + acetonitrile + D-fructose system. The measured temperatures ranged from about 0 to 90 °C. The experimental data were described by the NRTL model as well as through several empirical equations with the parameters depending on temperature. Finally, the paper discusses the advantages and disadvantages of individual solutions. [ABSTRACT FROM AUTHOR]

• The crossover-NRTL and crossover- UNIQUAC models were adopted for some binary ionic liquid + alcohol systems. • The results show that the crossover models are highly reliable and accurate for the studied systems. • Both classical NRTL and UNIQUAC models overestimated the upper consolute critical points of all investigated binary systems. Ionic liquids (ILs) as green solvents have a promising future in the chemical industry. To apply the ILs to different industrial processes, knowledge of their phase behavior is necessary. In this study, the liquid-liquid phase behavior of ILs (the 1-alkyl-3-methylimidazolium family with various anions of bis-(trifluoromethylsulfonyl) imide, hexafluorophosphate or tetrafluoroborate) with different alcohols (1-propanol, 2-propanol, 1-butanol, 2-butanol, tert-butanol, 1,2-butanediol, 1-pentanol, 2-pentanol, 1-hexanol and 1-heptanol) based on a total number of 546 literature data points have been investigated. The crossover-NRTL and crossover-UNIQUAC models were adopted for these selected systems. Also, the original NRTL and UNIQUAC models were applied for modeling the considered systems for comparison. In general, using the crossover-NRTL and crossover-UNIQUAC equations decreases the values of errors, especially near the upper consolute critical point. The graphical results, as well as the quantitative comparison with literature data, showed good agreement between the crossover equation results with the literature data. The original NRTL and UNIQUAC overestimated the upper consolute critical point in all studied binary systems. [ABSTRACT FROM AUTHOR]

Knowledge on phase equilibria is of crucial importance in designing industrial processes. However, modeling phase equilibria in liquid‐liquid two‐phase systems (LLTPS) containing electrolytes is still a challenge for electrolyte thermodynamic models and modeling still requires a lot of experimental input data. Further, modeling electrolyte solutions requires accounting for different physical effects in the electrolyte theory, especially the change of the dielectric properties of the medium at different compositions and the related change of solvation free energy of the dissolved ions. In a previous work, the Born term was altered by combining it with a concentration‐dependent dielectric constant within the framework of electrolyte Perturbed‐Chain Statistical Associating Fluid Theory (ePC‐SAFT), and hence called 'ePC‐SAFT advanced'. In the present work, ePC‐SAFT advanced was validated against liquid‐liquid equilibria (LLE) of LLTPS water+organic solvents+alkali halides as well as aqueous two‐phase systems containing the phase formers poly (propylene glycol) and an ionic liquid. All the ePC‐SAFT parameters were used as published in the literature, and each binary interaction parameter between ion‐solvent was set to zero. ePC‐SAFT advanced allowed quantitatively predicting the salt effect on LLTPS without adjusting binary interaction parameters, while classical ePC‐SAFT or meaningless mixing rules for the dielectric constant term failed in predicting the phase behavior of the LLTPS. [ABSTRACT FROM AUTHOR]

For separation of the azeotropes of water + 2-methyl-3-buten-2-ol by liquid–liquid extraction, methyl tert-butyl ether or butyl acetate or 4-methyl-2-pentanone or 2-ethyl-1-hexanol was selected as the extraction solvent. The liquid–liquid equilibrium (LLE) data for water + 2-methyl-3-buten-2-ol + (methyl tert-butyl ether/butyl acetate/4-methyl-2-pentanone/2-ethyl-1-hexanol) ternary systems at 308.2 K under 101.3 kPa were determined. The distribution coefficient and the separation factor were calculated to evaluate the extraction ability of different solvents. The Othmer–Tobias, Bachman, and Hand equations were applied to verify the reliability of the experimental LLE data. Meanwhile, the experimental LLE data were successfully correlated by the NRTL and UNIQUAC models with the root-mean-square deviations (RMSD) were less than 0.42%. [ABSTRACT FROM AUTHOR]

Liquid–liquid phase equilibria in ethanol–n-propyl acetate and n-propanol–ethyl acetate systems with deep eutectic solvents (DESs) at temperatures of 293.15 and 313.15 K and atmospheric pressure have been studied. DESs based on choline chloride, namely, choline chloride–glycerol and choline chloride–urea at a molar ratio of 1 : 2, have been investigated. An internal consistency check for experimental data has been performed using the Othmer–Tobias equation. Based on the data, the distribution coefficients and the values of selectivity have been calculated. The effect of an alcohol and an ester on the position of the region of phase equilibrium has been found. The nonrandom two-liquid (NRTL) model has been used to correlate experimental data on liquid–liquid equilibria. [ABSTRACT FROM AUTHOR]

Liquid-liquid equilibria were experimentally investigated in systems in which the first component was aliphatic (n-hexane, n-heptane or i-octane) or aromatic hydrocarbon (toluene), the second component was pyridine or thiophene, and the third quasi-component was DES consisting of choline chloride and glycerol or choline chloride and ethylene glycol, at 25 °C and atmospheric pressure. The equilibria were successfully described by the NRTL and UNIQUAC models. The same models were successfully applied to describe the liquid-liquid equilibria in quasi-seven-component systems that comprised all the mentioned low molecular weight components and one DES. The restrictions of the models were discussed; it seems that the preference can be given to the UNIQUAC model.

The extraction of non-ferrous metal ions (Co, Ni, Cu, Al) from chloride solutions with poly(propylene glycol) 425 was studied. The values of the distribution coefficients and the degree of metal ions extraction are determined in the system under study. The mechanism of metal extraction in the poly(propylene glycol) 425 - sodium chloride - water extraction system in the presence of KSCN is described. The possibility of selective extraction of Co (II), Ni (II), Cu (II) and Al (III) from chloride solutions with poly(propylene glycol) 425 in the presence of KSCN is shown. [ABSTRACT FROM AUTHOR]

The phase equilibria for CsCl in three polyethylene glycols (PEG) with molecular weights of 1000, 4000, 6000 g⋅mol−1 and water (H2O) mixed solvent were investigated at 288.15 and 308.15 K. The isothermal dissolution equilibrium method was applied for the solid–liquid equilibria experiments; the turbidimetric method was used for the liquid–liquid equilibria experiments. Results show that there is only solid–liquid equilibrium for the ternary system CsCl–PEG1000–H2O at 288.15 K, both solid–liquid and liquid–liquid equilibria coexist in ternary systems CsCl–PEG1000–H2O at 308.15 K and CsCl–PEG4000/6000–H2O at 288.15 and 308.15 K. For liquid–liquid equilibrium, the binodal curve and compositions of the tie-lines were obtained experimentally, and the effect of temperature and molecular weight of PEG on liquid–liquid equilibrium was discussed. It shows that the liquid–liquid equilibrium formed easily at higher temperature and larger molecular weight of PEG. Moreover, three nonlinear expressions were applied to correlate the binodal curve, and the experimental values of tie-line were correlated with a good agreement by using Othmer–Tobias, Bancroft and NRTL models. [ABSTRACT FROM AUTHOR]

Liquid–liquid equilibrium (LLE) data for the ternary systems composed of water, C1–C4 monocarboxylic acids, and dibutyl ether were determined at three different temperatures (293.15, 303.15, and 313.15 K) and atmospheric pressure. The experimental solubility curves and mutual solubilities of (water + dibutyl ether) were determined by the cloud-point method, whereas the tie-lines of conjugate phases were obtained via GC analysis. The examined C1–C4 monocarboxylic acids are valuable components for estimating the effect of acid structure on LLE. The separation factor calculated from experimental LLE data is indicative of the ability of the solvent to effectively recover the acid. Equilibrium distribution of C1–C4 acids is better for more structured propionic and butyric acids as compared to less structured formic and acetic acids, and the general ranking with respect to the separation factor (S) follows the order: C4 > C3 > C2 > C1, and T293.15 < T303.15 ≤ T313.15. The LLE data were predicted with the group-contribution method A-UNIFAC with the newly estimated parameters, which shows an appropriate consistency with the experimental data. [ABSTRACT FROM AUTHOR]

In recent years, considerable attention has been given to the capability of deep eutectic solvents (DESs) to replace ionic liquids in extraction processes. The objective of this study is to determine the physicochemical parameters of heterogeneous systems and phase equilibria in industrially important mixtures that contain DESs. Ethanol–ethyl acetate–DES, n-propanol–n-propyl acetate–DES, and n-butanol–n-butyl acetate–DES systems have been investigated at a temperature of 293.15 K and atmospheric pressure. DESs based on choline chloride, namely, its mixtures with glycerin and urea, have been studied. An analysis of the capability of DESs to separate the specified mixtures of alcohols and esters has been performed using data on the equilibrium compositions of coexisting liquid phases. The nonrandom two-liquid (NRTL) model has been used to correlate experimental data on liquid–liquid equilibria. [ABSTRACT FROM AUTHOR]

In recent years, computational fluid dynamics (CFD) has become a valuable tool for the design of extraction processes. CFD simulations have been combined with population balances to account for coalescence and breakage. In this work, another approach to account for drop interactions is shown, namely, the incompressible Cahn‐Hilliard/Navier‐Stokes equations. To apply the Cahn‐Hilliard equations, they have to be combined with a thermodynamic model. Here, a Koningsveld‐Kleintjens approach is used to account for the mixing gap of the binary mixture. The suggested method was applied to analyze drops in a shear field and to investigate drop coalescence. [ABSTRACT FROM AUTHOR]

Mutual solubilities of water with n-alkanes, cycloalkanes, iso-alkanes (branched alkanes), alkenes, alkynes, alkadienes, and alkylbenzenes were calculated at 298 K for 153 systems not yet measured. Recommended data for 64 systems reported in the literature were compared with the predicted values. The solubility of the hydrocarbons in water was calculated with a thermodynamically based equation, which depends on specific properties of the hydrocarbon. The concentration in the second coexisting liquid phase (water in hydrocarbon) was calculated using liquid-liquid equilibrium with an equation of state, which takes into account the self-association of water and co-association of water with π-bonds of the hydrocarbons.

The selection of the extractant is an important consideration for the design of liquid–liquid extraction processes. Researchers are paying more attention to a priori predictions of liquid–liquid equilibria. The predictive and fully open-source thermodynamic model COSMO-SAC (conductor-like screening model-segment activity coefficient) uses quantum chemical calculations for calculating activity coefficients and thermodynamic properties. Through a brief review of the recent advances of COSMO-SAC in predicting liquid–liquid equilibrium of ionic liquid systems, this work assessed the accuracy of prediction for different chemical family combinations and generated directions for future improvement. [ABSTRACT FROM AUTHOR]

• SLE data for CsCl-PEG1000-H 2 O, SLE and LLE data for CsCl-PEG4000/6000-H 2 O were determined at 298.15 K. • Salting out effect is greater with larger molecular mass of PEG as the EEV of PEG 6000 is larger than PEG 4000. • Three nonlinear expressions were used to correlate the experimental binodal data. • The tie-line data were related with Othmer-Tobias and Bancroft equations. The phase equilibrium of CsCl-polyethylene glycol (PEG) 1000 – H 2 O, solid-liquid equilibria (SLE), and liquid-liquid equilibria (LLE) data for aqueous two – phase system (ATPS) containing CsCl and PEG4000/6000 was determined at 298.15 K. The equilibrium phase compositions, binodal curves, tie-line length (TLL), and slope of tie-line (STL) for the aqueous two phase systems were determined. Furthermore, three non-linear expressions developed by Mistry, Hu, and Jayapal were used to correlate the binodal data, the effective excluded volumes (EEV) were calculated from binodal curve data, the tie-line data were correlated with Othmer-Tobias and Bancroft equations. It was found that the salting out effect is greater with larger molecular mass of PEG as the EEV of PEG6000 is larger than PEG4000. As the molecular mass of PEG increased, the binodal curve shifted toward the origin, which increased the liquid-liquid biphase region. [ABSTRACT FROM AUTHOR]

Primitive thermodynamic models for electrolyte solutions require the dielectric constant ε. This property strongly depends on the concentration of the electrolytes in the mixture. Neglecting this dependency might be reasonable for modeling solutions at low electrolyte concentrations. However, in solutions containing ionic liquids (ILs) and especially for the calculation of liquid-liquid equilibria (LLE) of systems with ILs, liquid phases often contain high IL concentrations. At such conditions, neglecting the influence of concentration on ε is an oversimplification. In this work, an approach to account for the concentration-dependent dielectric constant within the Debye-Hückel theory was implemented into electrolyte Perturbed-Chain Statistical Associating Fluid Theory (original ePC-SAFT). This new approach was then applied to model LLE of binary mixtures containing water and commonly used hydrophobic ILs. These common ILs are comprised of the IL-cations [C n mim]+, [C n py]+, [C n mpy]+, [C n mpyr]+, [C 4 m 4 py]+ and the IL-anions [BF 4 ]-, [NTf 2 ]-, [PF 6 ]-, [TFO]-. The LLE of binary mixtures water + IL were modeled at ambient pressure and different temperatures with the new ePC-SAFT and with the original ePC-SAFT [Ji et al. DOI: 10.1016/j.fluid.2012.05.029] without the concentration-dependent ε. Overall, the new approach within ePC-SAFT shows superior modeling as well as correlation capability compared to original ePC-SAFT, which was concluded by comparing both models with LLE data from literature. [ABSTRACT FROM AUTHOR]

Solubility and liquid-liquid equilibria data for dimethyl adipate +1,6-hexanediol + water or ethylene glycol ternary systems at T = 313.15K and 323.15K under atmospheric pressure were measured. The distribution coefficient and separation factors were calculated according to the tie-line data and water was considered to be the suitable solvent to extract 1,6-hexanediol. The Othmer–Tobias and the Bachman equations were used to test the reliability of the experimental data. Besides, the experimental data were correlated with the NRTL and UNIQUAC models. It turned out to be that the calculated results from the two models had good agreement with the experimental data. • Solubility and LLE data for {dimethyl adipate +1,6-hexanediol + water or ethylene glycol} were measured. • Distribution coefficients and separation factors were calculated. • Water is better solvent than ethylene glycol for extraction of 1,6-hexanediol from dimethyl adipate. • The experimental data were correlated by NRTL and UNIQUAC models. [ABSTRACT FROM AUTHOR]

1-Dodecanol has good extraction efficiency of cresols from aqueous solution. The liquid-liquid equilibrium (LLE) data of ternary system 1-dodecanol-(o -/ m -/ p -)-cresol-water were determined at 298.15 K, 313.15 K, 323.15 K, 333.15 K and 343.15 K under atmospheric pressure. The Hand and Othmer-Tobias equations were used to test the reliability of the experimental tie-line results. The results show that the measurement data has high consistency. The LLE data were correlated by non-random two-liquid (NRTL) and universal chemical activity coefficient (UNIQUAC) models. The experimental results show that the correlation coefficients of both models exceed 0.995. All root mean square deviations (RMSDs) between the calculated values from the single temperature NRTL model, the UNIQUAC model and the multiple temperatures NRTL model and the experimental data are <1.5%. It shows that three models can predict LLE data well. The obtained parameters could be applied to simulate extraction process of cresols from coal chemical wastewater by 1-dodecanol as an extractant. Furthermore, the multiple temperatures NRTL model can predict the LLE data at any temperature in the measured range so it has greater universality. The van't Hoff equation is used to correlate the relationship between distribution coefficient and temperatures and estimate the enthalpy of the extraction process, which represents that extraction of cresols from aqueous solution by 1-dodecanol is an exothermic process. The lower the extraction temperature is, the more favorable the extraction is. • 1-Dodecanol's low solubility in water avoids its recovery in the aqueous phase. • The LLE data for 1-dodecanol + cresol + water were measured at different temperatures. • The multiple temperatures NRTL model was well used to correlate the LLE data. • The negative ∆ H values show that extraction is an exothermic process. [ABSTRACT FROM AUTHOR]

Highlights • LLE data of methyl tert-butyl ether + methanol + IL systems were measured. • The NRTL and UNIQUAC models were applied to correlate the studied system. • Influence of temperature on the LLE was discussed. Abstract Searching for green solvents is imperative for the sustainable development of liquid-liquid extraction. Liquid-liquid equilibrium data for two ternary systems of methyl tert-butyl ether (MTBE) + methanol + N-methylimidazolium hydrosulfate ([MIM][HSO 4 ]) and MTBE + methanol + 1-butyl-3-methylimidazolium hydrosulfate ([BMIM][HSO 4 ]) were measured at 278.15 K, 298.15 K and 318.15 K at 101.325 kPa for this study. The values of the distribution coefficient and the separation factor were calculated based on the experimental data, and then, the extraction ability was determined. Factors affecting the phase behavior such as the nature of the ionic liquid and the temperature were discussed. NRTL and UNIQUAC models were applied to correlate the experimental tie-line data. [ABSTRACT FROM AUTHOR]

Abstract Aqueous two-phase system (ATPS) has been regarded as a potential method for removing heat-stable salts (HSS) in 1, 4-bis-(2-hydroxypropyl)-piperazine (HPP). In this work, the binodal and liquid-liquid equilibrium data of the HPP + Na 2 CO 3 + H 2 O system have been determined by cloud point and phase component analysis methods at a series of temperatures. It is well revealed that the effect of temperature on the system presents minor variations in the biphasic region. The binodal data are fitted by polynomial and empirical equations, and NRTL model is employed for fitting the liquid-liquid equilibrium data. The results reveal that the binodal data is adequately correlated with the empirical equation, with a correlation coefficient R 2 greater than 0.99 and standard deviations (SD) less than 0.02%. The NRTL model is in good accordance with the liquid-liquid equilibria data, with a relative root mean square deviations (RMSD) between the calculated and the experimental values are lower than 1.70%, and the average absolute deviations (AAD) are lower than 1.30%. Thereby, the parameters of equations and NRTL model are consistent with the actual calculation and engineering application requirements. The ATPS method for removing HSS is expected to be applied for other CO 2 capture process using alcohol amines as absorbents. [ABSTRACT FROM AUTHOR]

Highlights • The capability of deep eutectic solvents (DES) for the extractive separation was considered. • DES was composed from the mixture of choline chloride with malonic acid. • LLE for the mixtures of alcohols – esters of propionic acid – DES was studied. • The effect of the temperature and length of the alcohol alkyl chain on selectivity was discussed. • The NRTL model was applied for the correlation of LLE data. Abstract The liquid-liquid equilibrium (LLE) for the mixtures of ethanol – ethyl propionate, n -propanol – n -propyl propionate and n -butanol – n -butyl propionate with deep eutectic solvents (DES) was studied. DES was used on the basis of choline chloride with malonic acid in a mole ratioof 1:1. The studies were carried out at two temperatures, 293.15 K and 313.15 K and atmospheric pressure. The compositions of the coexisting organic and DES phases were determined. On the basis of experimental data, alcohol distribution coefficient and selectivity were calculated and analysed. The effect of the temperature and length of the alcohol alkyl chain on the alcohol distribution coefficient and selectivity were established. Using the non-random two liquids model (NRTL), a thermodynamic simulation of obtained experimental data on the liquid-liquid phase equilibrium was carried out. [ABSTRACT FROM AUTHOR]

Abstract A new hybrid local composition model was developed for simulating the liquid-liquid equilibria of systems involved in biofuels production. This model was based on the hybridization of the NRTL equation and an artificial neural network. Numerical performance of this hybrid model was tested with experimental phase equilibria data of biofuels-based ternary systems. Results showed that this hybrid thermodynamic model has improved data fitting properties than those obtained for the original NRTL equation. This model can be utilized to improve the estimation of liquid-liquid equilibria in biofuel process simulations. Highlights • New hybrid NRTL model was developed for liquid-liquid equilibria modeling of biofuels systems. • Performance of new model was tested with experimental phase equilibria data of biofuels systems. • ANNs-NRTL outperformed the original version of NRTL for tested cases of study. [ABSTRACT FROM AUTHOR]

Abstract The ternary systems of {(1-butanol or 1-pentanol) + (−)-trans-Cyclohexane-1,2-diamine + water} at (298.2–318.2) K under 100.02 kPa in terms of liquid-liquid equilibrium were investigated. The solubility data of each system were obtained by using cloud point method. For evaluation of extraction ability of the solvents used in this work, the distribution coefficients and separation factors were calculated and 1-pentanol was demonstrated to be very suitable. Besides, Othmer-Tobias and Hand correlation equations were applied to check the consistency of the tie-line data. Furthermore, NRTL and UNIQUAC models were used to correlate the experimental data with all the RMSD values less than 2.57%. Graphical abstract Unlabelled Image Highlights • Solubility and LLE data for {(1-butanol or 1-pentanol) + 1,2-DACH + water} were measured. • Distribution coefficients and separation factors were calculated. • 1-Pentanol is suitable solvent for extraction of 1,2-DACH. • The experimental data were correlated by NRTL and UNIQUAC models. [ABSTRACT FROM AUTHOR]

The ability of non-toxic and biodegradable deep eutectic solvent (DES) choline chloride + DL-malic acid in mole ratio 1:1, for the breaking of the azeotropes heptane + methanol and toluene + methanol by means of liquid– –liquid extraction was evaluated. Ternary liquid–liquid equilibrium experiments were performed at 298.15 K and at atmospheric pressure. Densities, viscosities and refractive indices of DES + methanol and water + DES systems were experimentally determined over a wide temperature range and at atmospheric pressure. Additionally, the viscosities of DES + glycerol mixture were - determined at temperatures up to 363.15 K to check how much the addition of glycerol decreases high viscosities of DES. The results indicate that the addition of small amounts of water or glycerol as a third component significantly decreases the viscosity of the investigated deep eutectic solvent. Based on the selectivity and distribution ratio values, the extraction ability of the investigated deep eutectic solvent, in comparison with the conventionally used solvents, yields promising results. Non-random two-liquid (NRTL) and universal quasichemical (UNIQUAC) models were satisfactorily applied for correlation of experimental phase equilibrium data for two ternary mixtures. [Project of the Serbian Ministry of Education, Science and Technological Development, Grant no. 172063]

Highlights • Ethylene glycol was selected as the potential solvent based on UNIFAC and COSMO-SAC model. • The high extraction capacity of ethylene glycol was proved by the LLE experiment. • NRTL and UNIQUAC models could accurately describe LLE behavior of this system. • The feasible approach to screen extractant was provided for the separation of phenols. Abstract The separation of phenolic compounds from low temperature coal tar has great significance for further application of the coal tar. In this paper, the separation of special phenolic compounds from model coal tar (phenols + toluene) was studied. The universal quasi chemical functional group activity coefficient (UNIFAC) and conductor-like screening model COSMO-SAC (segment activity coefficient) was carried out to screen suitable solvent. Ethylene glycol was selected as the potential solvent to extract the phenols from aromatic hydrocarbon, evaluated by area of two-phase region and the criterion of solvent power (S P i ∞), selectivity (S ∞) and performance index (PI). Liquid-liquid equilibria of the ethylene glycol + phenols + toluene ternary systems were measured in the temperature range (303.15–323.15) K under 101.3 kPa, and the results showed that ethylene glycol has a high extraction efficiency with distribution coefficient (between 2 and 12) and selectivity (between 7 and 255). Moreover, the NRTL and UNIQUAC models were successfully applied to correlate the experimental LLE data with RMSD less than 1.85%, indicating that both models can accurately describe LLE behaviour of this system. Thus, the corresponding binary interaction parameters would be helpful for separation process designing or optimizing. [ABSTRACT FROM AUTHOR]