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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]

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]

The liquid-liquid equilibrium (LLE) data for the water + 2,2,3,3-tetrafluoro-1-propanol + isopropyl ether/tert-butyl methyl ether ternary systems were measured at 298.2 K and 308.2 K under 101.3 kPa. The distribution coefficients and separation factors were employed to assess the capacity of solvents to extract 2,2,3,3-tetrafluoro-1-propanol from aqueous solution. Meanwhile, the reliability of the experimental data was confirmed using the Bachman and Hand equations. The NRTL and UNIQUAC models were used to correlate the experimental data and relevant binary interaction parameters were regressed. The root mean square deviations (RMSD) of the NRTL and the UNIQUAC models were less than 0.5%, which indicate that the experimental LLE data can be successfully correlated by both models. [ABSTRACT FROM AUTHOR]

Abstract: In order to reduce the decomposition of DMM3, the DMM3 aqueous solution was separated by liquid‐liquid extraction. Liquid‐liquid equilibria (LLE) data for three ternary systems of water + DMM3 + p‐xylene, water + DMM3 + toluene, and water + DMM3 + n‐heptane were measured under atmospheric pressure at 303.15 K and 313.15 K. The results indicated that p‐xylene, toluene, and n‐heptane showed excellent extraction ability for separating DMM3 aqueous solution. Moreover, the LLE data were correlated by NRTL and UNIQUAC models with good agreement. [ABSTRACT FROM AUTHOR]

• The LLE data of water + 2-methoxy-phenol + {1-pentanol, 1-hexanol, 1-heptanol or 1-octanol} were measured. • The measured LLE data were correlated by UNIQUAC and NRTL models. • The LLE data were predicted through the COSMO-UNIFAC model. • The interaction between component molecules was explored through the DMol3 module. To recover 2-methoxy-phenol in water, C5-C8 alkyl alcohols were selected as extractants to separate water and 2-methoxy-phenol. The liquid–liquid equilibrium (LLE) data for water + 2-methoxy-phenol + {1-pentanol, 1-hexanol, 1-heptanol or 1-octanol} were explored in 303.2 K under 101.3 kPa. The extraction performance of four extractants was assessed through the distribution coefficient (D) and separation factor (S). Meanwhile, the NRTL and UNIQUAC models were used to correlate and fit the data to obtain regression parameters. Furthermore, the mixed surface analysis based on Gibbs energy topology verified that the binary interaction parameters are consistent with the measured data. The LLE data were also predicted through the COSMO-UNIFAC model. The root mean square deviation (RMSD) of the three models do not exceed 0.0023, 0.0030, and 0.0234, respectively, indicating that the NRTL and UNIQUAC models are suitable for the correlation of the studied system and the COSMO-UNIFAC model can be the way to predict the LLE data of the researched system within the scope of this work. In addition, the interaction and interaction energy between component molecules were studied through the DMol3 module. [ABSTRACT FROM AUTHOR]

• The LLE data for water + diethoxymethane + solvents were measured. • The distribution coefficient and separation factor were calculated. • The reliability of LLE data were verified by the Bachman and Hand equations. • The NRTL and UNIQUAC models were applied to correlate the LLE data. • The binary interaction parameter values were obtained from the data correlation. To separate and purify diethoxymethane (DEM) from water, in 101.3 kPa and at 303.2 K, the liquid-liquid equilibria (LLE) data of water + DEM + solvents (p-xylene, isopropyl ether, ethyl acetate and isooctyl alcohol) were obtained. The ability to extract DEM from water was evaluated by distribution coefficient (D) and separation coefficient (S). The LLE data were tested by the Bachman and Hand equations with the linear coefficient was greater than 0.99. As well as correlated by the NRTL and UNIQUAC thermodynamic models with the RMSD are no greater than 0.70%. [ABSTRACT FROM AUTHOR]

The liquid-liquid equilibrium (LLE) data of ternary systems water + diethoxymethane (DEM) + Methyl tert-butyl ether (MTBE) and water + DEM + Methyl isobutyl ketone (MIBK) were determined experimentally at 298.15, 308.15, and 318.15 K under the atmospheric pressure condition. The solvents' extraction capacity was assessed by the solute distribution coefficient and selectivity. Othmer-Tobias and Hand equations were utilized to validate the accuracy and reliability of the measured data, which the linear correlation (R2) ≥ 0.99. Experimental LLE data was correlated utilizing the NRTL and UNIQUAC thermodynamic models with all of the RMSD values below 0.002 meaning that each ternary system satisfactory agreement at temperatures studied. Also, the reliability of binary interaction parameters was validated by the topological analysis based on the Gibbs tangent plane test using a graphical user interface. Image 1 [ABSTRACT FROM AUTHOR]

• The LLE data for water + pyridine + solvents were measured. • The NRTL and UNIQUAC models were applied to correlate the LLE data. • Differences in straight chain/branched chain octanol extraction were investigated. • The effect of temperature on two ternary systems was investigated. • Quantum chemical methods for analyzing the mechanism of extraction processes. Pyridine is a ubiquitous wastewater contaminant that exists mainly in dissolved form. Due to its ability to form azeotropic mixtures with water, pyridine's high refractoriness and biotoxicity pose a challenge to the separation process. To efficiently and environmentally separate pyridine from wastewater, alcohols with different hydroxyl substitution positions were selected as extractants. Liquid-liquid equilibrium data for the water + pyridine + 1-octanol/2-octanol system were discussed at 101.3 kPa and various extraction temperatures (298.2 K, 303.2 K, 313.2 K). The extraction performance was evaluated using distribution coefficient (D) and separation factor (S). The pyridine distribution coefficient and separation factor were obtained within 2.389–9.761 and 21.86–378.47, respectively. The results showed that both 1-octanol and 2-octanol were effective in extracting pyridine from water at 298.2, 303.2 and 313.2 K. Simultaneously employing the NRTL and UNIQUAC models for fitting experimental data, regression parameters were obtained. The reliability of binary interaction parameters was validated using the Gibbs energy topology mixture surface analysis method. The root mean square deviations for both models were less than 0.0050 and 0.0056, indicating that both the NRTL and UNIQUAC models effectively correlated the experimental data. Furthermore, the mechanism of octanol extracting pyridine was analyzed at the molecular scale, with calculations of intermolecular interaction energies using the Dmol3 module. The relationship between hydrogen bond donors and acceptors in the ternary system was analyzed using the COSMO-SAC model. The improved Independent Gradient Model (IGMH) demonstrated that the stronger hydrogen bond interaction between branched octanol and pyridine is a key factor in breaking the azeotropic system. [ABSTRACT FROM AUTHOR]

• Liquid-liquid equilibrium data for the ternary system composed of water, pyridine, alkylpyridines, and MIBK were measured at 303.2 K and atmospheric pressure (P = 0.1 MPa). • The distribution coefficient and separation factor were calculated. • The NRTL and UNIQUAC models were applied to correlate the LLE data. • The binary interaction parameter values were obtained from the data correlation. • Quantum chemical methods are used to explore intermolecular interactions. Pyridine compounds play a crucial role in the synthesis of fine chemicals and pharmaceuticals; however, the generation of a large amount of wastewater may pose a threat to the ecological environment and human health. Considering environmental factors and economic benefits, it is essential to explore efficient methods for separating pyridine compounds from water. In this study, pyridine compounds were separated from water by liquid–liquid extraction using MIBK as solvent. Liquid-liquid equilibrium (LLE) data for the ternary system water + pyridine compounds(pyridine, 2-methylpyridine, 3-methylpyridine, 2,6-dimethylpyridine, and 2,4,6-trimethylpyridine) + MIBK were measured at 303.2 K and 101.3 kPa. Subsequently, the distribution coefficient (D) and separation factor (S) were calculated based on the obtained data, serving as indicators to evaluate the performance of the extractant. The LLE data were then correlated with NRTL and UNIQUAC models to obtain binary interaction parameters. The accuracy of the regressed binary interaction parameters was assessed through Gibbs energy topology analysis. To explore the intrinsic mechanism of extraction between MIBK and pyridine or alkylpyridines, the σ-profile was used to investigate the interaction form between MIBK and pyridine or alkylpyridines. Based on this, quantum chemical calculations and wave function analysis were used to reveal the molecular-level separation mechanism. The interaction behavior of the MIBK and pyridine or alkylpyridines systems was systematically investigated. The results indicate that van der Waals forces are the main intermolecular interactions, and it is through these strong forces that MIBK can efficiently separate pyridine and alkylpyridines from water. [ABSTRACT FROM AUTHOR]

Liquid-liquid equilibria data are investigated for the furfural-water system with o-xylene, m-xylene and also ethylbenzene as extractants at 303.15 and 323.15 K. The distribution coefficient and separation factors were calculated according to the LLE data. All the separation factors were much larger than one, implying the feasibility of these three solvents to extract the furfural from aqueous solution. To facilitate the manipulation of the obtained data for industrial applications, the NRTL and the UNIQUAC models have been applied to correlate the experimental data and all the root mean square deviation (RMSD) values of the two models were less 0.20. All the data demonstrated that o-xylene, m-xylene as well as ethylbenzene were ideal extractants for separating furfural from aqueous solution. [ABSTRACT FROM AUTHOR]

Experimental liquid-liquid equilibrium (LLE) data for the cyclohexane + 1.2-dichloroethane + solvent ternary systems were determined at T = 313.15 K and p = 101.3 kPa, where the extracting agents are sulfolane, dimethyl sulfoxide, 1,4-butanediol and N , N -dimethylmethanamide. According to the experimental values, solute distribution coefficient and selectivity were obtained to estimate the feasibility of the utilization of the selected solvents for extraction of 1,2-dichloroethane from cyclohexane. The reliability and consistency of the experimentally measured LLE results were then corroborated by employing the Hand and Bachman equations. In addition, the experimental tie-line compositions were successfully regressed with the universal quasi-chemical (UNIQUAC) and nonrandom two-liquid (NRTL) thermodynamic models, and the values of relevant binary energy parameters were reported as well. Further, the solvent cost analysis indicated that dimethyl sulfoxide was a desirable extractant for separation of 1,2-dichloroethane from cyclohexane. [ABSTRACT FROM AUTHOR]

Liquid-liquid equilibrium (LLE) data for the diethoxymethane + ethanol + water ternary system has been studied at 298.2, 308.2 and 318.2 K at 101.3 kPa. The efficiency of water to extract ethanol from diethoxymethane was assessed by the distribution coefficients and separation factors. The reliability of the experimental LLE data was verified with the Othmer-Tobias and Hand equations. The thermodynamic NRTL and UNIQUAC models were successfully applied to correlate the experimental LLE data of the studied systems with all the RMSD% values were less 0.6 and the values for binary interaction parameters were obtained. Water was proven to be very promising in extracting ethanol from diethoxymethane solution. [ABSTRACT FROM AUTHOR]

Liquid-liquid equilibrium (LLE) data for the diethoxymethane + ethanol + solvents (ethylene glycol, 1,3-propanediol, 1,4-butanediol or formamide) ternary systems were determined at 309.15 K and at 101.3 kPa. Distribution coefficients and separation factors were calculated to evaluate the effectiveness of extracting ethanol from diethoxymethane. The reliability of the LLE data were verified by the Othmer-Tobias and Hand equations. The thermodynamic NRTL and UNIQUAC models were successfully applied to correlate the experimental LLE data of the studied systems and the results indicate that the NRTL model gives a better agreement. [ABSTRACT FROM AUTHOR]

The liquid–liquid equilibrium (LLE) data of the ternary systems (water + cyclopentanone + benzene or toluene) were determined at T = 303.2, 313.2, and 323.2 K, under 101 kPa. The reliability of the experimental tie-line data was sufficiently checked by the empirical Hand and Bachman equations. The distribution coefficient and separation factor were used to investigate the distribution of cyclopentanone between water and solvents. The results show that the separation factor decreases with increasing cyclopentanone amounts in organic phase and the influence of temperature is light in the study. The experimental tie-line data were correlated well with the NRTL and UNIQUAC activity coefficient models with a root mean square deviation (RMSD) as low as 0.81 and 0.50. [ABSTRACT FROM AUTHOR]

• The LLE data of n-hexane + methanol + {dimethyl sulfoxide, 1,2-propanediol, furfuryl alcohol, and furfural} were measured. • The measured LLE data were correlated by UNIQUAC and NRTL models. • The interaction between component molecules was explored through σ-Profiles. • The interaction energy between extractant and methanol molecules was analyzed by the DMol3 module. To solve the problem of generating n-hexane in the industrial production of methanol, four common and inexpensive solvents {dimethyl sulfoxide, 1,2-propanediol, furfuryl alcohol, and furfural} were chosen as extractants to separate n-hexane and methanol. The liquid–liquid equilibrium (LLE) data of n-hexane + methanol +{dimethyl sulfoxide, 1,2-propanediol, furfuryl alcohol, or furfural} were measured at 303.2 K and 101.3 kPa. The extraction performance of four extractants was evaluated by the distribution coefficient (D) and separation factor (S). At the same time, NRTL and UNIQUAC models were used to fit the experimental LLE data to obtain regression parameters. The reliability of the binary interaction parameters was verified by the mixed surface analysis based on Gibbs energy topology. The root mean square deviation (RMSD) of the NRTL and UNIQUAC models are less than 0.0040 and 0.0057, respectively, indicating that the NRTL and UNIQUAC models are suitable for the study of this system. Furthermore, the interaction energy between extractant and methanol molecules was analyzed by the DMol3 module and the effect difference of liquid–liquid extraction was explained from the perspective of interaction energy using σ-Profile. [ABSTRACT FROM AUTHOR]

• Fill in the relevant data of the water + Ethyl Acrylate system to provide data basis for the industrial separation of Ethyl Acrylate. • Binary interaction parameter of UNIQUAC and NRTL models were adjusted to experimental data. • The calculated solubility data are closed to the experimental values. • The fitting parameters were inspected by the GUI-MATLAB tool. • The experiment found that the alcohol with more carbon number has better extraction effect on Ethyl Acrylate in water. Ethyl acrylate (EA) has a wide range of uses, providing convenience for industrial production and daily life. The production process often produces water by-products, so this work selects four commonly used alcohols (1-pentanol, 1-hexanol, 1-heptanol, and 1-octanol) as extractants to explore the liquid–liquid equilibrium (LLE) of water + EA + extractants. Through the analysis of partition coefficient (D), and separation factor (S), it is found that the data of all systems are>1. At the same time, the RMSD% and AAD% calculated by the regression of thermodynamic models (NRTL and UNIQUAC) are both less than 1, indicating that all four alkyl alcohols can separate EA from aqueous solutions well, and 1-octanol has the best effect. Furthermore, the consistency of the LLE data is demonstrated using MATLAB tools. [ABSTRACT FROM AUTHOR]

• n -Alkanols (C5-C8) can be used to extract acrylonitrile from water, and 1-octanol has the best extraction effect. • The binary parameters of the NRTL and UNIQUAC models were obtained. • The UNIFAC model is suitable for predicting the extraction behavior of water-acrylonitrile- n -alkanols. In order to explore the separate effect of water and acrylonitrile, liquid–liquid equilibrium (LLE) data of water + acrylonitrile + {1-pentanol, 1-hexanol, 1-heptanol or 1-octanol} were measured, and the results were compared and discussed regarding the partition coefficients and separation factors. Through electrostatic potential and σ-profiles, it shows that the longer the alkyl chain length had a more favorable effect on the extraction of acrylonitrile. The experimental data were associated with the NRTL and UNIQUAC models, and the parameters required for each model were obtained. Furthermore, the predicted data estimated by the UNIFAC model were compared with experimental values, and the prediction effect of the model was verified. The above models' root mean square deviation (RMSD) was less than 0.0060, 0.0059, and 0.0117, respectively. The mixing surface analysis of Gibbs energy topology tested each system's parameters, proving the model parameters' availability. [ABSTRACT FROM AUTHOR]

Liquid-liquid equilibria data are reported for the furfural-water system with p-xylene and also toluene as solvents at 298.15 and 323.15 K. Other solvents including methyl iso-butyl carbinol (MIBC) at 298.15 K, benzyl alcohol and acetophenone at 323.15 K have been investigated as well. The distribution coefficient and selectivity were calculated according to the LLE data. Both the NRTL and the UNIQUAC models were successfully applied to fit the data for these five ternary systems. All the root mean square deviation (RMSD) values of the two models were less 0.01. [ABSTRACT FROM AUTHOR]

The separation of low temperature coal tar can be carried out using extraction technology, especially for the collection of phenols. Liquid–liquid equilibria data for the ternary mixture of 1-Heptane + phenols + ethylene glycol were obtained at 323.15 K and 343.15 K under atmospheric pressure, where phenols refer to phenol, o-cresol, m-cresol and p-cresol. The tie lines were displayed in ternary phase diagrams. The distribution coefficient and selectivity were calculated according to the measured tie-line data. The calculation results revealed that the selectivity was large enough for the extraction application. The root-mean-square deviation (RMSD) value of the NRTL model was a little lower than that of UNIQUAC, demonstrating NRTL can better fit the experimental data. [ABSTRACT FROM AUTHOR]

Liquid–liquid equilibria data for the ternary mixture of 1-Butanol + methoxy(methoxymethoxy)methane + water were measured at atmospheric pressure and temperatures of 303.15, 323.15 and 343.15 K. The ternary system forms a type Ⅱ phase diagram with two partially miscible region. The distribution coefficient (K) and separation factor (S) were calculated according to the measured tie-line data. The root-mean-square deviation (RMSD) values of NRTL and UNIQUAC models were below 0.91%, demonstrating the two activity coefficient models were successfully applied to correlate the experimental data of the ternary system. [ABSTRACT FROM AUTHOR]

• The LLE data of water + acrylonitrile + { methyl acetate, ethyl acetate, propyl acetate, or butyl acetate } were measured. • The measured LLE data were correlated by UNIQUAC and NRTL models. • The interaction between component molecules was explored through σ-profiles. In order to recover the acrylonitrile from wastewater solution, liquid–liquid equilibrium behaviors in the systems {water + acrylonitrile + n-alkyl acetates} were explored at 303.2 K and 101.3 kPa., respectively. The partition coefficients and separation factors in each system were used to compare and discuss the effects of extraction. The experimental data were correlated with the NRTL and UNIQUAC models, and the binary interaction parameters required for each model were obtained. The mixing surface analysis of Gibbs energy topology was used to test the parameters in models. The UNIFAC model was used to predict LLE data compared with experimental data. The deviation between the calculated and experimental values of the three thermodynamic models was evaluated by the root mean square deviation, and the values were lower than 0.0082, 0.0088, and 0.0143, respectively. The σ-profiles were used to discuss the interactions of substances in this work. [ABSTRACT FROM AUTHOR]

• The LLE data for water + 2,2,2-trifluoroethanol + solvents were measured. • The partition coefficient and separation factor were calculated. • The reliability of LLE data and binary interaction parameters were verified by the GUI-MATLAB. • The NRTL and UNIQUAC models were applied to correlate the LLE data. • The binary interaction parameter values were obtained from the data correlation. The liquid–liquid equilibrium (LLE) data of water, 2,2,2-trifluoroethanol (TFE) and different solvents {1-hexanol, 1-pentanol, 1-octanol and 2-octyl alcohol} were measured at 303.2 K under 101.3 kPa. The distribution coefficient (D) and selectivity factor (S) were calculated, and the results showed that the four extractants had good separation effects. The experimental data were successfully correlated by the two thermodynamic models of NRTL and UNIQUAC. In addition, the binary interaction parameters were obtained. The root mean square deviation (RMSD) of the fitting results were all less than 0.6%. The GUI-MATLAB was used to verify the consistency of the binary interaction parameters calculated by the thermodynamic models. [ABSTRACT FROM AUTHOR]

• The LLE data of water + guaiacol + { methyl acetate, ethyl acetate, n-propyl acetate or n-butyl acetate } were measured. • The measured LLE data were correlated by UNIQUAC and NRTL models. • The interaction between component molecules was explored through the DMol3 module. Four ester solvents were selected as extractants and compared to explore the separation process of recovering guaiacol from an aqueous solution. The liquid-liquid equilibrium (LLE) data for water + guaiacol+ {methyl acetate, ethyl acetate, n-propyl acetate or n-butyl acetate} were measured in 303.2 K and 101.3 kPa. The separate performance in the four extractants was compared and evaluated by the distribution coefficient (D) and the separation factor (S). The NRTL and UNIQUAC models were correlated and fitted to experimental data to obtain regression parameters. Furthermore, the hybrid surface analysis based on Gibbs energy topology verified that the binary interaction parameters are consistent with the measured data. The root mean square deviation (RMSD) of the NRTL and UNIQUAC model does not exceed 0.0076 and 0.0086, respectively, indicating that the above models are suitable for studying the correlation of the system. In addition, the interaction and interaction energy between component molecules were studied through the DMol3 module. [ABSTRACT FROM AUTHOR]

• The LLE data for water + 1,2-dimethoxyethane + solvents were measured. • The partition coefficient and separation factor were calculated. • The reliability of LLE data and binary interaction parameters were verified by the GUI-MATLAB. • The NRTL and UNIQUAC models were applied to correlate the LLE data. • The binary interaction parameter values were obtained from the data correlation. The liquid–liquid equilibrium (LLE) data of water + 1,2-Dimethoxyethane (DME) + {isopropyl ether, 1-hexanol, n-heptanol and 4-methyl-2-pentanol (MIBC)} was measured at 303.2 K under 101.3 kPa. The distribution coefficient (D) and selectivity factor (S) based on the experimental data were calculated, and use this to evaluate the extraction effect of the four solvents. Using two thermodynamic models of NRTL and UNIQUAC to fit the experimental data, and obtained the binary interaction parameters. The root means square deviation (RMSD) of the fitting results were all less than 0.75%. The GUI-MATLAB tools were applied to verify the consistency of the binary interaction parameters. [ABSTRACT FROM AUTHOR]

• Supplements the relevant data of the THFA + water system to provide a data basis for industrial separation of THFA. • The binary interaction parameter values were obtained by UNIQUAC and NRTL models. • The calculated solubility data agree well with the experimental values. • The fitting parameters were inspected by the GUI-MATLAB tool. In order to extract and refine tetrahydrofurfuryl alcohol (THFA) from water, this work obtained the liquid–liquid equilibrium (LLE) data of THFA in the aqueous solution using 4-Methyl-2-pentanone (MIBK) and 4-Methyl-2-pentanol (MIBC) at 303.2 K, 313.2 K, and 323.2 K under 101.3 kPa. The distribution coefficient (D) and selectivity coefficient (S) were used to evaluate the effect of extracting THFA from an aqueous solution, and it is found that both two solvents are excellent for the extraction of THFA. The Othmer-Tobias and Hand equations were used to verify the reliability of the LLE data with the linear coefficient was greater than 0.99%. The NRTL and UNIQUAC models successfully correlated the experimental data with the RMSD% values less than 0.57% and 0.56%, respectively. The GUI-MATLAB tool was used to verify the excellent reliability of the regression parameters. [ABSTRACT FROM AUTHOR]

• The LLE data of water + tetrahydrofurfuryl alcohol + isopentanol/1-hexanol were measured. • The measured LLE data were correlated by UNIQUAC and NRTL models. • The binary interaction parameter values were obtained by the data correlation. In 101.3 kPa, Liquid-liquid equilibrium (LLE) data of water + tetrahydrofurfuryl alcohol (THFA) + isopentanol/1-hexanol were measured at 303.2, 313.2, and 323.2 K. The distribution coefficient and separation coefficient of THFA extracted from water were used to assess the utility. The measured data were connected through the NRTL and UNIQUAC models to regress the binary interaction parameters. The GUI-MATLAB was used to check the consistency of the calculated binary interaction parameters and LLE data. The RMSD of both models were less than 0.0077 to prove their consistency with the experimental data. [ABSTRACT FROM AUTHOR]

• The LLE data for water + cyclohexanone + Solvents were measured. • The distribution coefficient and separation factor were calculated. • The NRTL and UNIQUAC models were applied to correlate the experimental LLE data. • The binary interaction parameter values were obtained from the data correlation. • The GUI-MATLAB tool was used to check the consistency of the binary parameters. To separate cyclohexanone and water in the azeotropic system using liquid–liquid extraction, the liquid–liquid equilibrium (LLE) data of water + cyclohexanone + solvents (n-propyl acetate, methyl acetate) were obtained at 298.2, 303.2, and 313.2 K under 101.3 kPa. The extractant ability of the extractant was evaluated by distribution coefficient (D) and selectivity factor (S). The NRTL and UNIQUAC were used to correlate the experimental data with relative root mean square deviation (RMSD) are all less than 0.77%. It shows that the two models are suitable for the system. Finally, a graphical user interface (GUI) was used to verify that the regression parameters have a good consistency. [ABSTRACT FROM AUTHOR]

• The LLE data for water + diethylene glycol dimethyl ether + solvents were measured. • The distribution coefficient and separation factor were calculated. • The reliability of LLE data were verified by the Othmer-Tobias and Hand equations. • The NRTL and UNIQUAC models were applied to correlate the LLE data. • The binary interaction parameter values were obtained from the data correlation. Liquid-liquid equilibrium (LLE) data for water + diethylene glycol dimethyl ether + {methyl isobutyl carbinol, methyl isobutyl ketone, methyl isopropyl ketone, methyl tert -butyl ether, n -octanol and 2-ethyl-1-hexanol} was measured at 298.2 K under 101.3 kPa. The effect of separating diethylene glycol dimethyl ether from water is evaluated by the distribution coefficient and the separation coefficient. The Othmer-Tobias and Hand equations were chosen to examine the experimental LLE data. Meanwhile, the data was correlated by the NRTL and UNIQUAC thermodynamic models with AAD % less than 0.55 and RMSD % less than 0.77. The separation performance of six solvents was compared using the σ -profile analysis via the exploration of the intermolecular interaction. [ABSTRACT FROM AUTHOR]

• The LLE data of water + TFE+ extractants were measured. • The measured LLE data were correlated by UNIQUAC and NRTL models. • The binary interaction parameter values were obtained by the data correlation. 2,2,2-trifluoroethanol (TFE) is used more and more widely in industry, but there are few reports on its separation at present. The purpose of this work is to explore the feasibility of separating 2,2,2-trifluoroethanol from aqueous solution using different extractants, as isopentanol, 2-Ethyl-1-hexanol, n-Propyl acetate, and dichloromethane. The liquid–liquid equilibrium data of TFE + water +{isopentanol or 2-ethyl-1-hexanol or n-propyl acetate or dichloromethane} at standard pressure and 303.2 K were measured. The estimated partition coefficient (D) and separation factor (S) of TFE are higher than 1. Meanwhile, Othmer-Tobias and Hand's empirical equations verified the experimental data's consistency, and the squares of its linear correlation are all greater than 0.99. The NRTL and UNIQUAC activity coefficient models were used to correlate the experimental data, and different model parameters were obtained by regression. After comparing the calculated values of the model with the experimental data, it was found that the root means square deviation (RMSD%) was less than 0.34%, which indicate that both models have a reasonable correlation with the experimental data of the ternary system and can accurately predict the experimental data. [ABSTRACT FROM AUTHOR]

• The LLE data for water + cyclohexanone + ethyl acetate was measured at 298.2, 303.2 and 313.2 K under 101.3 kPa. • The distribution coefficient and selectivity factor were calculated to evaluate the extraction effect of ethyl acetate. • The NRTL and UNIQUAC models were applied to correlate the experimental LLE data. • The binary interaction parameter values were obtained from the data correlation. • The GUI-MATLAB tool was used to check the consistency of the binary parameters of the NRTL and UNIQUAC models. In order to separate and purify cyclohexanone from water, in 101.3 kPa, the liquid-liquid equilibrium (LLE) data of water (1) + cyclohexanone (2) + ethyl acetate (3) at 298.2, 303.2, and 313.2 K were measured. The extraction ability of ethyl acetate was evaluated by distribution coefficient (D) and selectivity factor (S). It was found that the extraction effect was higher at 313.2 K, and the selectivity was better at 298.2 K. At the same time, through comparison with the literature, it is found that mesityl oxide can selectively extract cyclohexanone from water better than ethyl acetate. The NRTL and UNIQUAC models were successfully associated with the LLE data with the root mean square deviation (RMSD) was not greater than 0.27%. Finally, it was verified that the regression parameters of the thermodynamic model have good consistency by GUI-MATLAB tools. [ABSTRACT FROM AUTHOR]

[Display omitted] • The LLE data for water + cyclohexanone + mesityl oxide were measured at 298.2, 303.2 and 313.2 K under 101.3 kPa. • The distribution coefficient and separation factor were calculated. • The NRTL and UNIQUAC models were applied to correlate the experimental LLE data. • The binary interaction parameter values were obtained from the data correlation. • The GUI-MATLAB tool was used to check the consistency of the binary parameters of the NRTL and UNIQUAC models. To separate and purify cyclohexanone from water, in 101.3 kPa, 298.2, 303.2 and 313.2 K, the liquid–liquid equilibrium (LLE) data of the ternary mixture of water + cyclohexanone (CYC) + mesityl oxide were presented. The distribution coefficient (D) and separation factor (S) appraised the utility of extracting cyclohexanone from water. The NRTL and UNIQUAC models successfully correlated the experimental data with RMSD less than 0.29%. The GUI-MATLAB tool was used to verify the good reliability of the regression parameters. [ABSTRACT FROM AUTHOR]