Journal of Solution Chemistry最新文献

The solubility of α -ketoglutaric acid in water, ethyl acetate, n-butyl acetate, and the mixed solutions of these three solvents and pyruvic acid, namely water and pyruvic acid, ethyl acetate and pyruvic acid, and n-butyl acetate and pyruvic acid, was determined by the static method under normal pressure ranging from 278.15 to 293.15 K. The experimental results show that the solubility of α-ketoglutaric acid in these solvents is positively correlated with the temperature. The order of solubility in pure solvents at 284.15 K is as follows: water (12.75 × 10^–2) > ethyl acetate (4.182 × 10^–2) > n-butyl acetate (3.367 × 10^–2). Moreover, an increase in the pyruvic acid mole fraction (y_b) decreases the solubility of α-ketoglutaric acid in the three mixed solvent systems. Solubility data in pure solvents and mixed solutions are fitted with Apelblat equation, Yaws equation, van’t Hoff model, and (CNIBS)/Redlich–Kister equation, and the fitting performances are good. Furthermore, the apparent thermodynamic parameters (Delta_{text{sol}} H_{text m}^{^circ }) (Delta_{text{sol}} G_{text m}^{^circ }) and (Delta_{text{sol}} S_{text m}^{^circ }) have been calculated using the Van’t Hoff equation. Both (Delta_{text{sol}} H_{text m}^{^circ }) and (Delta_{text{sol}} G_{text m}^{^circ }) are positive values, indicating that the dissolution of α-ketoglutaric acid in these systems is an endothermic process. The solvent–solvent interactions in the mixed solvent systems are investigated by using the Materials Studio to calculate the molecular electrostatic potential through the DMol³ module and the radial distribution function through the Forcite module, and the order of the interaction strengths is consistent with that of solubility size.

This study investigated the solubility of isophthalic acid in binary mixtures of 1-propanol/2-propanol and water, across temperatures from 298.2 to 313.2 K. The solubility was determined using a laser-based robotic system. The resulting solubility data were analyzed through various mathematical models, including the van’t Hoff, Jouyban–Acree, Jouyban–Acree–van’t Hoff, mixture response surface, and modified Wilson models. The experimental data on isophthalic acid dissolution included several thermodynamic properties such as ΔG°, ΔH°, ΔS°, and TΔS°. These properties provided important insights into the energetic aspects of the dissolution process and were calculated using the van’t Hoff equation.

The present study has effectively investigated and evaluated the potential impacts of alcohols and hydrotropes (HyTs) on the phase separation behavior of triton X-100 (TX-100) and indigo carmine (IC) mixture by means of classical cloud point model. Indigo carmine has broader applications in the textile, food and cosmetic industries. The combined system containing all necessary components was studied at a fixed concentration of TX-100 (92.7 mmol·kg⁻¹), IC (0.05 mmol·kg⁻¹), and variable concentrations of alcohols and hydrotropes. Methanol (MeOH), ethanol (EtOH), 1-propanol (1-PrOH), and 1-butanol (1-BuOH) were used as alcohols as well as sodium benzoate (NaBenz) and sodium salicylate (NaSal) were utilized as HyTs in the studied system. The results revealed that hydrophilicity behavior of TX-100 significantly affected the clouding progression of TX-100 + IC mixture, and clouding process was found to be quite sensitive in the presence of alcohols and HyTs. The TX-100 + IC mixture experienced the reduction in the CP values with rising the alcohols and HyTs contents, where the magnitudes of CP followed the order: ({text{CP}}_{text{Aq}.text{ NaSal}}>{text{CP}}_{text{Aq}.text{ NaBenz}}>{text{CP}}_{text{Aq}.text{ EtOH}}>{text{CP}}_{text{Aq}. 1-text{PrOH}}) (approx {text{CP}}_{text{Aq}.text{ MeOH}}>{text{CP}}_{text{Aq}. 1-text{BuOH}}). The various energy parameters were observed to be solely dependent on the concentrations of IC dye, alcohols as well as HyTs in the micellar phase. In all circumstances, free energy change (({Delta G}_{c}^text{o})) values were positive, stating the nonspontaneity nature of phase changes, whereas this nonspontaneity turned to the direction of spontaneous process (reduced + ({Delta G}_{c}^text{o}) values) at the higher contents of alcohols and HyTs. The positive magnitudes of both ({Delta H}_{c}^text{o}) and ({Delta S}_{c}^text{o}) refer to the presence of hydrophobic interacting forces among the respective components, while the negative ({Delta H}_{c}^text{o}) and ({Delta S}_{c}^text{o}) values appeared from the consequences of electrostatic interactions of components. Evaluation of enthalpy-entropy compensation parameters showed the good analogy to the solutions of biological and small solute molecules. The significant findings of this investigation might be highly useful and beneficial for the purpose of drug storage, new drug development, drug transport, and better pharmaceutical formulations.

Graphical Abstract

This paper studied the thermodynamic properties of the 1-octene hydration reaction and screened cosolvents to enhance water–oil mutual solubility, thereby increasing the reaction rate. Using COSMOtherm, the solubilization effects of five cosolvents (acetonitrile, isophorone, 1,4-dioxane, methanol, and acetone) were simulated. The liquid–liquid equilibrium (LLE) of 1-octene+water+1,4-dioxane and 1-octene+water+isophorone systems was simulated at 308.15–348.15 K under 101.3 kPa, followed by experimental validation. Results showed that higher temperatures improved solubilization, confirming COSMOtherm’s accuracy. The NRTL and UNIQUAC models were used to correlate LLE experimental data, demonstrating excellent fitting for both systems. High correlation between regression and experimental results confirmed the accuracy of the data, with both models effectively describing the systems.

Solubility of 1H-1,2,4-triazole in water, methanol, ethanol, n-propanol, and also in water + methanol/ ethanol/ n-propanol binary mixtures have been experimentally measured using a gravimetric method at temperatures (293.15 to 313.15) K. Solubility values were correlated with temperature by the Apelblat equation. The combined nearly ideal binary solvent (NIBS)-Redlich–Kister equation is used to fit experimental solubility data in different solvents at constant temperature. Thermodynamic functions including (Delta H_{text{soln}}^text{o}), (Delta G_{text{soln}}^text{o}), and (Delta S_{text{soln}}^text{o}) of 1H-1,2,4-triazole in different solvents were obtained from the modified van’t Hoff equation. The densities of the saturated solutions were also measured using bicapillary pycknometer in pure and binary solvent mixtures at temperatures mentioned above.

Simvastatin(Sim) is widely used for the prevention of cardiovascular disease and cancer treatment, but its solubility and bioavailability are poor. Therefore, the selection of β-cyclodextrin and ammonium acetate was explored to prepare ternary Sim inclusion complexes by freeze-drying method, the formation of ternary complex was confirmed by Electrospray ionization mass spectrometry (ESI-MS), Fourier transform infrared spectroscopy (FT-IR), Differential scanning calorimetry (DSC), Scanning electron microscope (SEM), and X-ray diffraction (XRD) method. Compared to its solubility in pure water, the solubility of Sim in ternary complexes has increased by 46 times. The stable structure of complex was explored through 1H Nuclear magnetic resonance spectroscopy (NMR) and Density functional theory (DFT) calculation, Natural Bond Orbital (NBO) analysis revealed the interaction mechanism, where charge transfer and hydrogen bonding networks in the complex led to the locking of the Sim lactone ring within the narrower ring of β-CD, the NH₄Ac component leads to more hydrogen bond formation and enhances stability of drug. The proposed approach is a innovative systems for improving the solubility and stability of Simvastatin.

The growing demand for sustainable energy storage technologies drives the development of environment-friendly electrolytes with superior electrochemical performance. Conventional liquid electrolytes face challenges such as leakage and limited portability. Solid or quasi-solid electrolytes like ionogels and eutectogels offer promising alternatives; however, ionogels can be costly due to extensive use of ionic liquids (ILs), and eutectogels often suffer from restricted operating potential window. While eutectogels developed from natural deep eutectic solvents (NADESs) offer more benignity and a wider potential window, they possess low ionic conductivity. This study introduces hybrid eutectogel electrolytes by confining hydrophobic NADESs within a titania (TiO₂) matrix via a non-aqueous sol–gel process, mediated with 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF₄]). The goal is to address conductivity limitations observed in earlier NADES-based eutectogels by harnessing the synergistic properties of NADES, IL, and TiO₂. Electrochemical analyses using cyclic voltammetry and electrochemical impedance spectroscopy with reduced graphene oxide electrodes reveals a wide 4 V potential window, high ionic conductivity (14.53–16.28 mS·cm⁻¹), and decent specific capacitance (16.23–47.72 F·g⁻¹). Achieving specific energy up to 106 W·h·kg⁻¹, these eutectogels show strong potential as electrolytes for high-performance supercapacitors, paving the way for further material optimization.

Graphical Abstract

Thermophysical properties such as density (ρ), and viscosity (η) of pure components and binary mixtures of pyridine (PY) with 2-alcohols viz., 2-propanol (2-PPL), 2-butanol (2-BTL), and 2-pentanol (2-PTL) were measured over the entire range of composition of pyridine at varying temperatures T = (298.15, 303.15 and 308.15) K and at pressure 0.1 MPa. Using measured data, excess molar volume (({V}_text{m}^text{E})), and viscosity variation (∆η) were derived and correlated to the Redlich–Kister (R–K) polynomial equation. Further, the apparent molar volumes (({V}_{text m,varnothing ,1}) and ({V}_{text m,varnothing ,2})), partial molar volumes (({overline{V} }_{text m,1}) and ({overline{V} }_{text m,2})), and excess partial molar volumes (({overline{V} }_{text m,1}^{text E}) and ({overline{V} }_{text m,2}^{text E})) values were also derived. These characteristics are employed to explain the emergence of new intermolecular interactions (H-bonding, packing efficiency, and OH–π interaction) between dissimilar molecules. Over the whole range of pyridine composition, the ({V}_text{m}^text{E}) values showed a negative trend, while the ∆η values showed a positive trend. Furthermore, using thermodynamic results, discuss about how temperature affects molecular interactions between molecules.

In the present study, the density (ρ) and dynamic viscosity (η) of binary liquid mixtures such as glycerol (GLY) + isomers of butanol (1-butanol (1-BU), 2-butanol (2-BU), and tert-butanol (T-BU)) were experimentally measured as a function of glycerol mole fraction at T = (293.15 to 318.15) K and a pressure of 0.1 MPa. Using these experimental data, the deviation in viscosity (∆η), molar volume (({V}_{text m})), excess molar volume (({V}_text{m}^text{E})), apparent molar volumes (({V}_{text {m},varnothing ,1}) and ({V}_{text {m},varnothing ,2})), partial molar volumes (({overline{V} }_{text {m},1}) and ({overline{V} }_{text {m},2})), and excess partial molar volumes (({overline{V} }_{text {m},1}^{text E}) and ({overline{V} }_{text {m},2}^{text E})) values were calculated. The observed ({V}_text{m}^text{E}) and ∆η results were associated with the Redlich–Kister (R-K) model. Further, the ({V}_text{m}^text{E}) values were interpreted using the Prigogine–Flory–Patterson (PFP) model. The obtained ({V}_text{m}^text{E}) showed a negative deviation, and ∆η showed a positive deviation over the entire composition range of glycerol. The derived parameters in binary mixtures are affected by H-bonding. Moreover, the development of new H-bonding interactions between unlike molecules was further described using ¹H-NMR spectroscopy studies.

Endocrine-disrupting chemicals (EDCs) leach from consumer products, are persistent in the environment, and are implicated in adverse health outcomes. Commonly suspected to be xenoestrogens, binding and subsequent removal of EDCs such as bisphenol A (BPA), bisphenol S (BPS), parabens, nonylphenols, triclosan, and phthalates is important for both human and environmental health. Cyclodextrins (CDs) are known to bind estrogens and the EDCs bisphenol A and bisphenol S. We investigated the host–guest interactions of α-, β-, and γ- CDs with a range of suspected xenoestrogens via isothermal titration calorimetry (ITC) in aqueous solution and calculated binding stoichiometry, association constants, Gibbs free energy, enthalpy, and entropy for each EDC-CD pair. We found the strongest complexation between the suspected xenoestrogens and β-CD, with no significant interaction observed with any of the selected EDCs and α-CD and only two EDCs showing complexation with γ-CD. Those EDCs that exhibit higher binding may be more likely to adopt an estrogen-like conformation in aqueous solution, and we anticipate these data will provide information useful for future research in removing these harmful chemicals from the environment.