Measurement, correlation and COSMO-SAC prediction of liquid-liquid equilibrium for the ternary systems, mesityl oxide + o-, m-, p-cresol + water, at 333.2K and 353.2 K

Zhou, Shaoming; Li, Libo; Wang, Youchang; Chen, Yun

doi:10.1016/j.fluid.2017.03.002

Cited by 20 publications

(10 citation statements)

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“…The subscripts i , j , and k are defined as the compounds, phase type, and determined data points, respectively. The detailed process of both equations has been described in many previous articles , and is not repeated here. The interaction energy parameters correlated by both thermodynamic models are included in Table .…”

Section: Resultsmentioning

confidence: 99%

“…These wastewaters contain a large amount of toxic phenolic substances. The low-concentration phenolic wastewater discharged without further treatment has serious impact on the health of human beings, animals, and plants. , Many researchers studied to extract phenol, cresol, and dihydroxybenzene from coal gasification wastewater, − but there have been few papers to focus on solvent extraction of dimethylphenol. Dimethylphenol is one of the various harmful phenols in coal gasification wastewater.…”

Section: Introductionmentioning

confidence: 99%

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Experiments and COSMO-SAC Modeling of Methyl Isobutyl Ketone + Dimethylphenols + Water Mixtures

2019

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Methyl isobutyl ketone (MIBK) had been successfully employed to extract phenols from coal gasification wastewater since 2009, and it has been proved to be an excellent extraction solvent. In this work, the liquid−liquid equilibrium (LLE) data were measured for the ternary systems MIBK + 2,3-/3,4-/3,5dimethylphenol + water from 298.15 to 343.15 K. High partition coefficient and separation factor indicated that MIBK could extract dimethylphenols from an aqueous solution well. The Hand equation and the Bachman equation were used for testing the consistency of the determined tie-line data. The NRTL and UNIQUAC thermodynamic models were utilized to correlate these measured LLE data, and their root-mean-square deviations did not exceed 0.5%. The conductor-like screening model for segment activity coefficient was employed to predict the LLE data. Results showed that the prediction values are close to the measured data.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Experiments and COSMO-SAC Modeling of Methyl Isobutyl Ketone + Dimethylphenols + Water Mixtures

2019

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“…Liquid–liquid equilibrium (LLE) data of ternary and binary systems were usually correlated using nonrandom two-liquid (NRTL) and universal quasichemical (UNIQUAC) activity coefficient models in order to determine the binary interaction parameters used in process simulation. There are many available references reporting the results of solubility measurements in aqueous solutions since accurate solubility data are important for product and process design. − Many organic solvents have been reported to extract methylphenol from wastewater including ketones, − ethers, − aliphatic hydrocarbons, and aromatic hydrocarbons . However, most of those references focused on temperatures below 323.15 K. Methyl tert -butyl ketone (MTBK) showed good physicochemical properties such as relatively low boiling point, little solubility in water, and high partition coefficient and selectivity for the treatment of phenolic wastewater, ,, which are a benefit for the extraction and solvents recovery process.…”

Section: Introductionmentioning

confidence: 99%

Phase Equilibrium on Extraction Methylphenols from Aqueous Solution with 3,3-Dimethyl-2-butanone at 333.2 K and 353.2 K

et al. 2018

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The phenols recovery process is a significant part of treating coal chemical wastewater with highly concentrated phenols and ammonia. Solvent extraction is an important unit for phenol recovery section. The accurate measurement of liquid−liquid equilibrium (LLE) data is essential for realizing partitioning. In this paper, the LLE data for the ternary system water + 2-, 3-, 4-methylphenol +3,3-dimethyl-2-butanone (also known as methyl tert-butyl ketone, MTBK) were studied at the temperatures of 333.2 K and 353.2 K under 101.3 kPa. The extraction performance of MTBK was estimated by partition coefficients and separation factors. The extraction efficiencies of MTBK were compared with those of MIBK, mesityl oxide, and those results of MTBK at five different temperatures from 298.2 K to 353.2 K were also contrasted with each other. In addition, the nonrandom two-liquid (NRTL) and universal quasi chemical (UNIQUAC) models were applied to fit the measured LLE data. The results indicate that the calculated data based on the NRTL and UNIQUAC equations are good as reported by the experimental data, and the root-mean-square error (RMSE) values are lower than 2.50%. The obtained binary interaction parameters in this study can be used in the calculation of the LLE about the ternary system (water + 2-, 3-, 4-methylphenol + MTBK) as well as for the design and optimization of industrial process to remove methylphenols from effluents.

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“…Chen et al studied the impact of carbon chains including C–C or CC bonds on the polarity of a molecule and revealed that the polarity of a molecule containing a CC bond is higher than that containing a C–C bond. In addition, MO tends to represent a high distribution coefficient toward catechol. − However, MO is an α, β-unsaturated carbonyl compound and shows higher reactivity than ordinary solvents of liquid extraction fields. Then, it is necessary to determine the limitations of using MO in liquid–liquid equilibrium studies.…”

Section: Introductionmentioning

confidence: 99%

Liquid–Liquid Equilibrium Studies of Water/Phosphoric Acid/Mesityl Oxide Ternary Systems at Different Temperatures

Shekarsaraee

Shamizad

2021

J. Chem. Eng. Data

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Phase equilibria of the ternary system (water + phosphoric acid + mesityl oxide) were investigated, and experimental tie-line data of liquid–liquid equilibrium were obtained at T = (298.2, 308.2, and 318.2) K and atmospheric pressure. The mass fractions of mesityl oxide and phosphoric acid were determined by high-performance liquid chromatography and acid–base titration, respectively. A limitation for the complete investigation of biphasic regions was observed in the (water + phosphoric acid + mesityl oxide) system, which was not detected in previous aqueous ternary systems containing mesityl oxide and other weak acids. The unsaturated carbon–carbon double bond of mesityl oxide is the cause of this limitation. Distribution coefficients (0.05 up to 0.25) and separation factors (1.05 up to 2.58) were determined over the biphasic area and proved the efficiency of mesityl oxide in the studied range. All the evaluated experimental data of the ternary system were correlated using the Hand equation to confirm the reliability of the endpoints. Temperature increments increased the extraction ability of mesityl oxide. The nonrandom two-liquid activity coefficient model was applied to correlate the measured tie-line points. Binary interaction parameters were obtained in each temperature, and temperature dependence of the parameters was investigated. The root-mean-square deviation values (less than 1% in all correlations) proved the quality of modeling, and the interaction parameters were validated. Biphasic regions were predicted using the obtained interaction parameters where experimental data could not be measured.

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Measurement, correlation and COSMO-SAC prediction of liquid-liquid equilibrium for the ternary systems, mesityl oxide + o-, m-, p-cresol + water, at 333.2K and 353.2 K

Cited by 20 publications

References 44 publications

Experiments and COSMO-SAC Modeling of Methyl Isobutyl Ketone + Dimethylphenols + Water Mixtures

Experiments and COSMO-SAC Modeling of Methyl Isobutyl Ketone + Dimethylphenols + Water Mixtures

Phase Equilibrium on Extraction Methylphenols from Aqueous Solution with 3,3-Dimethyl-2-butanone at 333.2 K and 353.2 K

Liquid–Liquid Equilibrium Studies of Water/Phosphoric Acid/Mesityl Oxide Ternary Systems at Different Temperatures

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