Journal of Chemical & Engineering Data最新文献

Chemical databases, such as Reaxys and SciFinder, contain extensive physicochemical data on organic compounds, including normal and reduced pressure boiling points. Recently, we proposed an approach for extracting the vaporization enthalpies and vapor pressures from these data. Although the raw values from the databases are typically obtained by relatively simple, nonspecialized equipment, the errors in the vaporization enthalpies and vapor pressures derived according to this procedure were estimated at the level of 2 kJ mol^–1 and 20%, respectively. In this work, we discuss how this approach can complement classical experimental methods for determination of the vaporization characteristics. We used it to obtain saturated vapor pressures and vaporization enthalpies of 34 poorly studied aromatic compounds between 298 K and their normal boiling point. We focused on substances whose vaporization characteristics were not reported before, were available at a single temperature, or deviated significantly from expected values. Where possible, a comparison with the existing literature data and estimation methods was performed.

Benzotrifuroxan (BTF), as a green hydrogen-free explosive, has a critical impact on its application performance due to its purity. However, there is a lack of systematic research on its solubility in the literature. This study used laser dynamics to systematically measure the solubility data of BTF in 12 pure solvents (methanol, ethanol, n-propanol, n-butanol, chloroform, carbon tetrachloride, polar solvents: acetonitrile, acetone, ethyl acetate, formic acid, acetic acid, and propionic acid) within the temperature range of 293.15–333.15 K for the first time. To establish a reliable solubility prediction model, the Apelblat equation, Yaws model, Van’t Hoff equation, NRTL model, and Wilson model were used to fit and analyze the experimental data. The results indicate that the Yaws equation has the highest goodness of fit (R² > 0.99) and can accurately correlate the dependence of BTF solubility on temperature and solvent properties. This study not only fills the gap in the basic physical property data of BTF, but also provides a theoretical basis for solvent screening and process optimization in its industrial refining process, further promoting the application of BTF in the field of energetic materials.

The mean activity coefficients of KCl (γ_±KCl) in LiCl–KCl–H₂O mixed salt solutions were investigated at 273.15 K by the cell potential method, and the cell potential value of a KCl–H₂O solution, the standard potential value E⁰, and electrode response slope κ were obtained. The results indicated the ion selective electrodes have a good Nernst response. The mean activity coefficients of KCl (γ_±KCl) in LiCl–KCl–H₂O mixed salt solutions were determined, the total ionic strength I ranged from 0.0500 to 2.0000 mol·kg^–1, and the ionic strength fractions y_b of LiCl were 0.8, 0.6, 0.4, 0.2, and 0.0. The LiCl single salt parameters of the Pitzer model β⁽⁰⁾, β⁽¹⁾, C^Φ, and Pitzer mixed ion interaction parameters θ_K,Li, ψ_{K⁺,Li⁺,Cl^–} for the ternary system at 273.15 K were fitted by the Pitzer model. The related thermodynamic properties, including the mean activity coefficients of LiCl (γ_±LiCl), water activity (a_w), osmotic coefficients (Φ), and excess Gibbs free energy (G^E) were calculated. Moreover, the phase equilibrium predictions were in good accordance with the experimental values, which means that the fitted parameters have good applicability.

In this work, p-toluene sulfonic acid (PTSA)-based deep eutectic solvents (DESs) were prepared at different mole ratios (DESs: 1:1, 1:2, 1:3, 1:4, 1:5, 1:6, 1:7, 1:8, 1:9, and 1:10) by mixing of choline chloride (ChCl) and PTSA. Among them, 1:1 (DES1) and 1:2 (DES2) molar ratios show a clear and homogeneous liquid, even after 24 h. The density of DES1 and DES2 was measured at temperatures from 298.15 to 343.15 K and 101.305 kPa. The refractive index (n_D) of DES1 and DES2 was measured at 298.15 K and 101.305 kPa. The density of DES1 + water and DES2 + water mixtures over the whole mole fractions was measured at temperatures from 298.15 to 343.15 K and 101.305 kPa. The refractive index of DES1 and DES2 with water over the whole mole fractions was measured at 298.15 K and 101.305 kPa. From the measured density data, the excess molar volume $\left(V_m^E\right)$, apparent molar volume (V_φi), partial molar volume ($\left({\overline{V}}_l\right)$), excess partial molar volume $\left({\overline{V}}_i^E\right)$, and coefficient of isobaric expansion (α_P) at constant pressure were calculated. The formation of DES was confirmed through FTIR spectra, ¹H NMR spectra, and ¹³C spectra. Further, the thermal stability and thermal behavior of all the prepared DESs were determined using TG-DSC thermogram.

The solubility of ammonium chloride in water + methanol/ethanol/1-propanol/isopropanol binary solvent systems was determined by the gravimetric method at atmospheric pressure. The temperature was varied from 283.15 to 323.15 K. Within this temperature range, solubility increased with temperature. The mole fraction solubility in the binary solvent systems followed this order: water + methanol > water + ethanol > water + 1-propanol > water + isopropanol. Molecular electrostatic potential analysis and reduced density gradient (RDG) plot analysis were used to study the intermolecular interactions. The solubility data were correlated using the modified Apelblat equation, the van’t Hoff equation, the λh equation, and the Jouyban–Acree model. Understanding these solubility behaviors is essential for designing crystallization and purification processes for ammonium chloride.

In a recent article ( J. Chem. Eng. Data 2025, 70, 4−18), Muñoz presents parameters of a conventional Pitzer ion interaction model. The author claims that the model is accurate and consistent. However, this brief comment demonstrates that the model of Muñoz is not thermodynamically consistent and does not allow for accurate predictions of solubilities.

Cocrystal phase diagrams are useful for making cocrystal preparations and determining the starting composition point for the cooling/solution cocrystallization process. Herein, we used the isothermal saturation technique to determine the mutual solubilities of acetamiprid (ACE) + succinic acid (SU) + methanol/ethanol/isopropanol and acetamiprid (ACE) + l-tartaric acid (l-Tar) + methanol/ethanol/isopropanol systems at 298.15 K. Six cocrystal phase diagrams were constructed through the Schreinemaker wet residue method, and the cocrystal crystalline region of ACE with SU/l-Tar (ACE·SU/l-Tar, 1:1, mole ratio) was identified. The stability level of the ACE·l-Tar cocrystal is higher compared to that of the ACE·SU cocrystal. The mutual solubilities along the crystalline curves of ACE·SU/l-Tar cocrystals were correlated using the solution complex technique. Relative standard error has a maximum value of 5.52%. The hydrogen bonding and vdW forces are viewed as positive weak interactions when creating ACE·SU/l-Tar cocrystals. This assessment is based on an independent gradient model based on Hirshfeld partitions (IGMH), a 2D fingerprint plot, DFT analysis, and examination of the Hirshfeld surface. The cocrystal phase diagrams and their modeling can provide a powerful approach to designing cocrystal screening and to formulating solutions with cocrystal components where crystallization does not occur.

An effective and nondestructive method for examining the complex molecular interactions and structural alterations taking place in liquid systems involves the use of ultrasonic and volumetric measurements. Ultrasonic techniques were used in this investigation because of their remarkable sensitivity to intermolecular forces, solute–solvent interactions, and microstructural changes. This study examines the physicochemical properties, including density (ρ) and sound speed (c), for various compositions of Polyethylene Glycols (PEG 200/400) in water and mixed aqueous disodium ethylenediaminetetraacetic acid (EDTA) solvent media across four temperatures ranging from 288.15 to 318.15 K under ambient pressure (0.1 MPa). The collected empirical data were used to calculate various volumetric and acoustic parameters, including apparent molar parameters (V_ϕ, K_ϕ,s), partial molar parameters $(V_{\varphi }^0$, $K_{\varphi ,s}^0$), transfer parameters $(V_{\varphi ,tr}^0$, $K_{\varphi ,s,tr}^0$), isobaric thermal expansion (α), and pair and triplet interaction coefficients (V_AB, K_AB, V_ABB, K_ABB). The temperature derivative $\left(\frac{\partial V_{\varphi }^0}{\partial T}\right)$ was used to explore the solute’s structure-making ability. The quality of taste was determined from the apparent specific volume (v_ϕ) at (288.15 to 318.15) K. The cosphere overlap model was applied to understand the intermolecular interactions within the mixture. FT-IR spectra of the aqueous solution were recorded with spectral analysis indicating strong intermolecular interactions.

In this work, we report new experimental pvT data of nonreactive mixtures of H₂ + carbon dioxide (CO₂) + CH₃OH + H₂O at high temperature/high pressure, in the range of industrial interest. Mixtures have been prepared considering an initial mole ratio of 1:2.9 CO₂/H₂, and different hypothetical stoichiometric conversions of CO₂ (60% to 94%) to CH₃OH/H₂O (1:1 mol ratio) are considered in the experiments. Isochoric studies of the multicomponent system between 0.08 g·cm^–3 and 0.5 g·cm^–3 show evidence of the phase transition from heterogeneous to homogeneous phase conditions at temperatures and pressures higher than 530 K and 24 MPa, respectively.

The density and speed of sound of ketorolac tromethamine (KT) in aqueous protic ionic liquid (PIL) solutions were systematically measured over a range of concentrations and temperatures between 298.15 to 313.15 K at atmospheric pressure. These experimental measurements enabled the determination of apparent molar volume (V_2,ϕ) and apparent isentropic compressibility (K_s,2,ϕ), which were further used to calculate the partial molar volume ($V_2^{°}$) and partial molar isentropic compressibility ${(K}_{s,2}^{°})$ at infinite dilution through appropriate data-fitting techniques. Thus, the estimated thermodynamic parameters are of utmost importance concerning the solvation phenomenon and interactions at the molecular level between the solvents and drug molecules, regarding the structural modifications caused by PILs. Investigations using UV–visible spectroscopy showed hyperchromic shifts with increased PIL concentrations, indicating marked changes in electronic transitions related to specific solvation effects. Increasing the anionic chain length of PILs also exhibited an effect; its influence was critical for modifying drug solubility and stability, and such studies would lead to novel insights in designing PIL-based pharmaceutical formulations. This highlights the potential of PILs in modulating physicochemical properties through controlled solvation interactions to act as novel excipients to improve drug delivery and bioavailability.