Solubility Determination and Correlation for Bis(2-hydroxyethyl) Terephthalate (BHET) in Four Binary Solvents from 283.15 to 323.15 K
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The laser monitoring observation technique was used to study the solid–liquid equilibrium solubility data of bis(2-hydroxyethyl) terephthalate (BHET) in four binary mixed solvents (methanol + water, ethanol + water, ethylene glycol + water, and acetone + water) from 283.15 to 323.15 K at normal atmospheric pressure. Five thermodynamic models (the Apelblat model, the λh model, the Jouyban–Acree model, the Wilson model, and the NRTL model) were selected to correlate the experimental data. Based on the correlation index and the root-mean-square deviation, the Apelblat model and λh model were more suitable for fitting the BHET solubility data. According to the obtained Wilson model parameters, the thermodynamic properties during the dissolution of BHET were calculated. The results showed that the dissolution process of BHET in all mixed solvents was spontaneous.Non Random Two Liquid model (NRTL) with three different forms of temperature dependant parameters was used to correlate the liquid - liquid equilibrium data for systems of alcohols with alkanes, and alcohols with two ionic liquids: 1-butyl-2,3-dimethylimidazolium tetrafluoroborate ([bmmim][BF4]) and 1-butyl-3-ethylimidazolium tetrafluoroborate ([beim][BF4]). Different temperature dependences of NRTL parameters were tested on thirteen literature experimental liquid - liquid equilibrium data for binary systems.
Tetrafluoroborate
Liquid liquid
Vapor–liquid equilibrium
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The solubilities of NaCl, KCl, LiCl, and LiBr in pure methanol, ethanol, and acetone were measured over a temperature range from 293.15 to 333.15 K. Furthermore salt solubilities in the mixed solvents (water + methanol, water + ethanol, water + acetone, methanol + ethanol, methanol + acetone, ethanol + acetone) were determined at 313.15 K. For a few systems solubility data are reported for the first time. In a few cases a comparison with published data stored in the Dortmund Data Bank (DDB)(1) showed disagreement. The LIQUAC model was used to correlate the experimental data. The calculated salt solubilities are in good agreement with the experimental results for the systems NaCl + water + methanol and KCl + water + methanol.
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自動気液平衡測定装置を用いて，水+プロピレングリコールモノメチルエーテル（PGME）+プロピレングリコールモノメチルエーテルアセテート（PGMEA）系のAntoine定数とNRTLパラメータを決定した．先に同装置を用いてメタノール+エタノール+水系や，アセトン+メタノール+水系のNRTLパラメータを決定している．これらのNRTLパラメータを用いて，レシジュアル曲線マップを描くことに相当する単蒸留計算での気相組成に着目し，それをプロットした留出曲線マップを描き，バッチ蒸留の留出軌跡と比較した．さらに，水+PGME+PGMEA系では液液分離する領域が存在するため，この領域では2相に分け，油相のみをスチルに戻した場合の留出曲線マップを描き，バッチ蒸留の留出軌跡を検討した．これらから，気液平衡物性が不明な系でも，この測定装置と比較的簡単に描くことができる留出曲線マップにより，バッチ蒸留での分離の可能性を評価できることを示した．
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Because of a lack of reliable models to predict the water activity (aw) of H2SO4 solutions, the standard sulfuric acid solution (SSL) method requires a periodic check and adjustment of the acid concentration to ensure that equilibrium will be reached at a predetermined aw point. To establish a reliable equation describing the aw of H2SO4 solutions, five molecular activity models, i.e. nonrandom two-liquid (NRTL), Wilson, universal quasi-chemical (UNIQUAC), modified NRTL-1 (M-NRTL 1) and modified NRTL-2 (M-NRTL 2), were introduced and compared in this study. Each of the models was applied to the 542 literature vapor-liquid equilibrium data points of H2SO4 solutions. The results showed that the NRTL model was the best with respect to its accuracy and simplicity. This NRTL model significantly simplified the implementation of the sulfuric acid solution method for MSI measurements. Excellent agreement was found between this simplified SSL method and the conventional saturated salt solution (SSS) method for MSI measurements of both microcrystalline cellulose (MCC) and apples at 25 °C. Therefore, this newly improved SSL method, based on the NRTL model, could be an inexpensive, convenient and reliable alternative to the conventional SSS method in food MSI measurements in the future.HighlightsThe NRTL model can accurately predict the aw of H2SO4 solutions.The NRTL model can significantly simplify the known sulfuric acid solution (SSL) method.This improved SSL method is valid and reliable for use in MCC and apples.A working table of the aw of H2SO4 solutions was developed for ease of use.
UNIQUAC
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본 연구에서는 최대 공비점 압력을 가지는 에탄올과 벤젠 이성분계 혼합물의 기액 상평형 추산을 위하여 상태방정식 모델식과 액체활동도계수 모델식 사이의 비교 연구를 수행하였다. 상태방정식 모델식으로는 Peng-Robinson (PR) 상태방정식을 이용하였으며, Panagiotopoulos 혼합규칙(PRP)을 적용하였다. 한편, 액체 활동도계수 모델식으로는 Renon이 제안한 NRTL 액체 활동도계수 모델식을 이용하였다. PRP 모델식은 2개의 매개변수를 가짐에도 불구하고 3개의 매개변수를 가지는 NRTL 모델식에 비하여 에탄올-벤젠 이성분계에 대해서 저압 영역에서는 유사한 정확성을 고압 영역에서는 좀 더 정확성이 우수함을 확인하였다. In this study, a comparative study was performed to predict the vapor-liquid equilibria with maximum azeotropic pressure for ethanol-benzene binary system between an equation of state model and a liquid activity coefficient model. Peng-Robinson equation of state model with a Panatiotopoulos mixing rules (PRP) was used and NRTL liquid activity coefficient model proposed by Renon was selected. The PRP model, even though it has only two binary adjustable parameters, was not inferior to the NRTL model to predict vapor-liquid equilibria for low pressure region of ethanol-benzene system and showed a better prediction capability for high pressure region of ethanol-benzene system than the NRTL model with three binary interaction parameters.
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The solubility of puerarin in water, ethanol, and acetone solutions was measured over the temperature range of (288.2 to 328.2) K. The solubility of puerarin in water increases with increasing temperature, whereas the solubility of puerarin in ethanol and acetone decreases with increasing temperature. The solubility data were correlated with the Apelblat equation.
Puerarin
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Generally the NRTL activity coefficient model has shown great capabilities in predicting liquid-liquid or liquidvapour phase equilibria. However its major drawback is the non availability of the required molecular interaction parameters for a huge number of chemical systems. Therefore in the present work, a group contribution approach is introduced into the initial NRTL to give the GC-NRTL (Group Contribution NRTL) model. It is simply based on calculating group interaction parameters according to the NRTL equation, by minimizing an objective function made of the sum of the squared differences between the calculated values and the experimental ones reported in the literature. The minimization method is based on the Genetic algorithm which has proven to be very performing in reaching the optimum. As an illustration, the GCNRTL model was tested for 8 binary liquid- liquid systems mainly involving current functional groups like CH, CH2, CH3, OH, COOH, ACH, ACOH, ACCH3, NO, etc. The agreement between the predicted results by means of the GC-NRTL and the experimental phase equilibrium data is encouraging and the interaction parameters table should be completed to include a greater number of functional groups
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The solubilities of trans-cinnamic acid (t-CA) in methanol, ethanol, propanol, n-butanol, isopropyl alcohol, and isobutyl alcohol were measured by a synthetic method at temperatures ranging from (283.15 to 333.15) K. The modified Apelblat equation, the λh equation, and activity coefficient models (nonrandom two-liquid, NRTL; universal quasichemical, UNIQUAC) were used to correlate these data. It was found that all of the models show good agreement with the experimental data, and the modified Apelblat equation and NRTL model give better correlation results. Furthermore, on the basis of the NRTL model and experimental data, the thermodynamic excess functions (GE, SE, HE) of t-CA + alcohols (methanol, ethanol, propanol, n-butanol, isopropyl alcohol, and isobutyl alcohol) system were determined.
UNIQUAC
Isopropyl alcohol
Propanol
2-Butanol
Isopropyl
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Degradation
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The solubility of adipic acid (AA), glutaric acid (GA), and succinic acid (SA) in acetic acid (HAc) + cyclohexanol solvent mixtures was measured by the laser dynamic method. The experimental temperature ranged from 300.75 to 347.05 K, and the mole fraction of HAc in the solvent mixtures ranged from 0.0000 to 1.0000. Together with the available solid–liquid equilibrium (SLE) and liquid–liquid equilibrium (LLE) data of the oxidation for cyclohexane in the published literatures, the interaction parameters of the NRTL (non-random two-liquid) model are determined by correlating a large number of experimental data. By using the new interaction parameters, the NRTL model predicted vapor–liquid equilibrium (VLE), SLE, and LLE data well in extrapolating temperature and solvent composition for the cyclohexane oxidation systems, which was in agreement with the experimentally determined results and was satisfactorily in agreement with previously published literatures. The results showed that the NRTL model would be a suitable one for the unified thermodynamics model which can be used for the correlation and prediction of the SLE, LLE, and VLE data for the cyclohexane oxidation process.
Vapor–liquid equilibrium
Adipic acid
Mole fraction
Cyclohexanol
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