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Solid–Liquid Equilibrium Solubility Determination, Modeling, and Thermodynamic Analysis of Ciclopirox Olamine in Ten Monosolvents and Binary Mixed Solvents from 283.15 to 328.15 K

Yue Zhang,Guoqiang Zhou,Jiacheng Li,Zijie Zhang,Jiaqi Li,Yufei Zhang,Gang Shu,Hualin Fu,Funeng Xu,Juchun Lin,Haohuan Li,Wei Zhang

CPO (ciclopirox olamine) is a broad-spectrum antifungal agent, and there is currently a lack of research on its solubility. The solubility of CPO in ten monosolvents and binary solvents at different ratios was determined using the static method at temperatures ranging from 283.15 to 328.15 K. The dissolution behavior consistently followed the pattern of increasing solubility with rising temperature. Experiment demonstrated that CPO exhibited the highest solubility in n-octanol and the lowest solubility in ethyl acetate. Furthermore, the experimental results were interpreted using analysis of solvent polarity, Hansen solubility, and KAT-LSER equations and concluded that the favorable solvents of CPO tend to possess strong hydrogen-bonding donor properties, moderate polarity, and strong solvent interaction capability. The experiment characterized CPO using Differential Scanning Calorimetry (DSC). And, X-ray diffraction (XRD) measurements indicated no changes in crystal structure during the experimental process. Solubility data for the ten monosolvents were correlated using Apelblat, Van’t Hoff, Jouyban, and non-random two-liquid (NRTL) equations. Binary solvent solubility data were correlated using Apelblat, Van’t Hoff, Grafting Solvation Model (GSM), Non-Random Two-Liquid (NRTL), Sun, and Apelblat–Jouyban–Acree equations. The RMSD and ARD values for all data are relatively small, indicating excellent structural model fitting.

Densities and Viscosities of Binary Mixtures of Cyclohexene Oxide with 1-Butanol, 1-Pentanol, 1-Hexanol, and 1-Heptanol from 298.15 to 313.15 K

Xiaoru Pan,Kong Xiangyan,Li Dan

In this experiment, the viscosities and densities of binary systems consisting of cyclohexene oxide with 1-butanol, 1-pentanol, 1-hexanol, 1-heptanol were measured at different temperatures ranging from 298.15 to 313.15 K. Based on these data, excess molar volumes and viscosity deviations were calculated. The excess properties were correlated using the Redlich–Kister equation.

Phase Equilibrium of (Na+, Cs+//Cl––H2O) System at 313.15 K: Focus on [Cs1– x (Na·H2O) x ]Cl Solid Solution

Linxue Yan,Tianyi Wang,Kangrui Sun,Kangnan Cheng,Jiantuan Jia,Yafei Guo,Tianlong Deng

Abstract The isothermal dissolution equilibrium method was employed to investigate the phase equilibrium and phase diagram of the ternary system (Na+, Cs+//Cl––H2O) at 313.15 K. This ternary system features the coexistence of double salts and solid solutions. The solid solution, formulated as ([Cs1–x(Na·H2O)x]Cl), was characterized by wet-residue analysis, X-ray diffraction, scanning electron microscopy, energy-dispersive spectroscopy, and thermogravimetry–differential scanning calorimetry (TG–DSC). Three representative equilibrium compositions of the solid solution and their respective proportions within the crystallization region were determined, and the results were compared with those of the two pure salts (NaCl and CsCl). The physicochemical property diagrams indicate that both density and refractive index increase with rising cesium chloride content. A comparative phase diagram of the ternary system (Na+, Cs+//Cl––H2O) was constructed over the temperature range from 298.15 to 318.15 K. The results show that as temperature increases, the crystallization region of NaCl expands, whereas the crystallization regions of CsCl·2NaCl·2H2O and [Cs1–x(Na·H2O)x]Cl simultaneously contract.

Investigation of the Solubility Behavior of Tetramethylthiuram Disulfide in 12 Pure Solvents from 283.15 to 323.15 K: Solid-Liquid Equilibrium Determination and Model Correlation

Jingxuan Qiu,Yunchun Guo,Huiliang Wang,Libo Wang,Cen Yao,Jing Lin,Cong Liu,Chaoqun Zhang

This work measured the solubility of tetramethylthiuram disulfide in methanol, ethanol, n-propanol, isopropanol, sec-butanol, n-pentanol, acetonitrile, acetone, 2-butanone, methyl acetate, ethyl acetate, and water by utilizing a static gravimetric method covering the temperature range from 283.15 to 323.15 K under atmospheric pressure. The results demonstrate that the solubility tends to increase monotonously with increasing temperature in each studied solvent. The highest solubility (52.17 × 10–3) is observed in acetone at 323.15 K, and the lowest value (0.1180 × 10–3) is found in sec-butanol at 283.15 K. The solubility of TMTD is roughly ranked as ethanol > sec-butanol > n-pentanol > n-propanol > methanol > isopropanol in alcoholic solvents and acetone > 2-butanone > acetonitrile > methyl acetate > ethyl acetate > water in nonalcoholic solvents. Moreover, the Apelblat and Yaws models were used to correlate the solubility data. The outcomes of deviations and AIC values suggest that the Yaws model could give better fitting effects compared with the Apelblat model. This investigation not only fills the gap in the essential data of solubility for TMTD but also provides a theoretical basis for optimization and solvent screening in its separation and purification process in the pharmaceutical industry.

alan j. k. sanders: historical dictionary of mongolia. (asian/oceanian historical dictionaries, 42.) lxxiii, 419 pp. lanham and oxford: the scarecrow press, 2003. £40.

george lane

Experimental Investigation of Binary (Solid + Liquid) Equilibrium and Dissolution Property Analysis for Acetoacetanilide in 16 Organic Solvents at Temperatures from 272.25 to 324.15 K

Yajun Li,Kui Wu

The solid–liquid phase equilibrium of acetoacetanilide (AAA) in 16 solvents, including 8 alcohols, 4 ketones, 3 esters, and acetonitrile, from 272.25 to 324.15 K under atmospheric pressure was measured by the gravimetric method. The solid–liquid equilibrium curve of AAA indicated an increasing trend with the increase in temperature. The highest solubility value is found in cyclopentanone, and the solvent polarity is a critical factor influencing the solubility behaviors but not the only one. Moreover, the modified Apelblat model, λh model, NRTL model, and Wilson model were used to correlate the measured data. The modified Apelblat model showed the most satisfactory agreement. Furthermore, the dissolution thermodynamic properties (ΔdisS, ΔdisH, and ΔdisG) of AAA in selected solvents were estimated on the basis of thermodynamic relations and the regressed Wilson model. The binary equilibrium data and dissolution properties reported in this work can provide the fundamental thermodynamic data for the synthesis, separation, and further study of AAA in industry as well as the academic arena.

Mean Activity Coefficients of NaNO3 and the Mixing Ion-Interaction Parameters in the Ternary System (NaNO3 + CsNO3 + H2O) at 298.15 K by EMF Method

Yanqin Meng,Libin Yang,Qing Xu,Yafei Guo,Tianlong Deng

Ion-selective electrodes directly respond to the activity of target ions without destroying the existing form of the original electrolyte, so ion-selective electrodes have been widely used in various fields. Mean activity coefficient of NaNO3 in the ternary system (NaNO3 + CsNO3 + H2O) at 298.15 K was measured by electromotive force (EMF) with the cell: Na+ ion-selective electrode (Na-ISE)|NaNO3 (mA), CsNO3 (mB)|NO3- ion-selective electrode (NO3-ISE) with total ionic strengths from 0.01 to 4.5 mol·kg-1 at different ionic strength fractions (0, 0.1, 0.2, 0.4, 0.6, and 0.8). The results showed that the Na-ISE and NO3-ISE have a good Nernst response, and the mean activity coefficients of NaNO3 are obtained via the Nernst equation. Based on the data of mean activity coefficients of NaNO3, the relationship diagrams of activity coefficients of NaNO3 against ion strengths in the ternary system were demonstrated, and the Pitzer mixing ion-interaction parameters and were obtained.

Experimental determination and thermodynamic modeling of solid–liquid equilibria in the system NaCl–Na2SO4–H3BO3–H2O at 323.15 K and its application in industry

Shuaiqi Sun,Dan Li,Tao Zhang,Yong Ma,Lingzong Meng,Tianlong Deng,Yafei Guo

The solubilities and refractive indices in the systems NaCl–Na 2 SO 4 –H 3 BO 3 –H 2 O and NaCl–H 3 BO 3 –H 2 O at 323.15 K were investigated with the isothermal dissolution equilibrium method. The phase diagram of the ternary system consists of two single-salt crystallization fields of NaCl and H 3 BO 3 , two solubility univariant curves, and one invariant point. The dry-salt diagram of the quaternary system is composed of three single-salt crystallization fields corresponding to NaCl, Na 2 SO 4 and H 3 BO 3 , three solubility univariant curves, and one invariant point. A comparison of the diagrams of the quaternary system at (298.15, 323.15 and 373.15) K shows that areas of sodium chloride and sodium sulfate salts region increases whereas the area of H 3 BO 3 region decreases distinctly with temperature increasing. Combining the Pitzer parameters and solubilities in the ternary systems in this study and literatures, the lacking Pitzer parameters for H 3 BO 3 were fitted on the basis of Pitzer model. The calculated solubilities with the model agree well with the experimental data. The phase diagrams and Pitzer model for the quaternary system at 298.15 and 323.15 K were then used to conduct a computer simulation of brine separation. All H 3 BO 3 and most of Na 2 SO 4 can be separated from the solution with segmental evaporation method.

Measurement and Analysis of Solvent Behavior and Thermodynamic Properties of 3,4,5-Trimethoxycinnamic Acid in Industrial Common Solvents with Different Temperatures (T = 278.15–323.15 K)

Xinxin Cheng,Liang Yao,Ting Wang,Yanju Zhang,Rensong Wang,Peng Zhou,Wenge Yang,Bin Zhou,Li Mi,Yonghong Hu

Herein, the solubility and thermodynamic characterization solubility of 3,4,5-trimethoxycinnamic acid (TMCA) were studied by a static equilibrium method combined with high-performance liquid chromatography (HPLC), which provided a significant reference for crystallization and industrial separation of TMCA. First, the solubility data of TMCA was measured in 11 industrial common solvents and 4 binary mixed solvents at different temperatures (278.15–323.15 K) under atmospheric pressure. The results showed that the solubility of TMCA in the test solvents was positively correlated with temperature. In binary solvents, the increase in the mole fraction of the cosolvent also facilitated the dissolution of TMCA. Then, the monosolvent solubility data obtained in the experiment were fitted by the Buchowski–Ksiazaczak λh model and modified Apelblat model. The binary mixed solvent solubility data obtained in the experiment were fitted by the CNIBS/R–K model, Jouyban–Acree model, and SUN model. Meanwhile, the KAT-LSER model was also used to explore the effect of the solvation of TMCA. Furthermore, as can be seen from differential scanning calorimetry (DSC) and X-ray diffraction (XRD) analyses, the purity of the sample is without crystal transformation before and after dissolution, indicating that the physical and chemical properties of the TMCA sample are stable in the experimental process, and the experimental data have good accuracy and reliability.

Solid–Liquid Phase Equilibria and Boron Species Distribution in the Quaternary System LiCl–LiBO2–Li2B4O7–H2O at T = 323.15 K and P = 0.1 MPa

Tao Zhang,Liwei Zhuang,Dan Li,Lingzong Meng,Tianlong Deng,Yafei Guo,Yong Ma

The solubilities of salts, refractive indices, and pH values of the equilibrium liquid phases in the quaternary system LiCl–LiBO2–Li2B4O7–H2O at 323.15 K were investigated by the isothermal dissolution method for the first time. The dry-salt diagram of the quaternary system consisted of one invariant point, three univariant curves and three crystallization fields corresponding to LiCl·H2O, LiBO2·2H2O, and Li2B4O7·3H2O. The solution refractive indices and pH values change regularly with the changing of concentration. Combining the equilibrium constants for different boron species, the distributions of six boron species in the mixed solution in the systems LiCl–LiBO2–H2O, LiBO2–Li2B4O7–H2O, and LiCl–Li2B4O7–LiBO2–H2O were calculated with the total boron concentration and pH values. The main boron species in the mixed solution of the quaternary system are B3O3(OH)4–, B4O5(OH)42–, B(OH)3, and B5O6(OH)4–. The boron species distributions are mainly affected by the pH values and the concentration of total boron and LiCl in the solution. The results of phase diagram and boron species distribution in the quaternary system can supply foundation data for separating lithium borate from brines.

Phase equilibria and phase diagrams for the aqueous ternary system containing potassium, chlorine and metaborate ions at 298.15 and 323.15 K and 101.325 kPa

Kangrui Sun,Shuangshuang Gu,Xiaomeng Liu,Yafei Guo,Tianlong Deng

Equilibria data and the physicochemical properties including density and refractive index for the ternary system (KCl + KBO 2  + H 2 O) at 298.15 and 323.15 K were determined and proposed with the isothermal dissolution equilibrium and wet-reside solid phase (Schreinemarkers rule) methods. Also, the phase diagram and chart of physicochemical properties were constructed based on experimental data. For both temperatures, one invariant point, two univariant curves, two crystallization regions corresponding to KCl and KBO 2 ·4/3H 2 O were found. Noticeably, with the rise of temperature, the solubilities of the single salts of KCl and KBO 2 ·4/3H 2 O become large; meanwhile, the solubilities data at the invariant point also increase. What’s more, the physicochemical properties, including density and refractive index, change systematically in the wake of the concentration of potassium chloride, and due to the increase of solubilities along with the augment of temperature, the density and refractive index at 323.15 K have been increased compared at 298.15 K. The calculated values of the density and refractive index correlated using the empirical equations were consistent with the experimental data and the parameters obtained in our work are authentic.

Liquid-liquid equilibrium data measurement and thermodynamic modelling for ternary mixtures composed of water, diethylene glycol dimethyl ether and different solvents at 298.2 K

Yueyang Jiang,Song Lin,Houchun Yan,Hongyue Guo,Qingsong Li

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.