Journal of Chemical Thermodynamics最新文献

{"title":"Solubility measurement, model correlation, solvent effects and thermodynamic analysis of twelve pure organic solutions of p-Chloroaniline","authors":"Kangfei Lu,&nbsp;Ziyue Zhang,&nbsp;Jianhua Zhou,&nbsp;Chunmei Cao,&nbsp;Yi Yu,&nbsp;Li Xu,&nbsp;Guoji Liu,&nbsp;Xingchuan Yang","doi":"10.1016/j.jct.2026.107642","DOIUrl":"10.1016/j.jct.2026.107642","url":null,"abstract":"<div><div>As an important chemical raw material and organic intermediate, p-chloroaniline(p-CAN) is widely used in various industries, however, no systematic study on the solubility of p-CAN has been carried out. In the present study, the solubility data of p-CAN in twelve mono-solvents including methanol, ethanol, acetonitrile, toluene, <em>n</em>-propanol, <em>n</em>-butanol, ethyl formate, <em>i</em>-propanol, <em>i</em>-butanol, ethyl acetate cyclohexane, and 1,2-Dichloroethane were determined by the static isothermal saturation method at 0.1 MPa, 278.15–313.15 K. The measured data were linked and analysed using the van't Hoff equation, Apelblat equation, Yaws equation, λh equation, Wilson's model and NRTL, while the combination of <em>ARD</em> and <em>RMSD</em> data demonstrated that the Apelblat equation had an optimal fit. The thermodynamic properties of p-CAN solutions studied with the van't Hoff equation, indicating that this process is a non-spontaneous, heat-absorbing process motivated by enthalpy. Moreover, the solvent effect was studied by using the concept of Kamlet-Taft Linear Solvation Energy Relationship. The type and extent and direction of solvent-solvent and solute-solvent interactions were identified. It has been demonstrated that the solubility of p-CAN is highly correlated with the polarity, cohesive energy density and hydrogen bonding ability of the solvent. To explain the solvation behaviour of p-CAN in different pure solvents, intermolecular interactions have been analysed on molecular level by simulating the calculation of the molecular electrostatic potential surface and solvation free energy. This study provides a basic basis for the screening of solvent systems for the crystallisation of p-CAN.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"215 ","pages":"Article 107642"},"PeriodicalIF":2.2,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146190080","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solubility behavior of Medroxyprogesterone Acetate in 14 pure solvents revealed by experiments and molecular simulations","authors":"Chen Jin ,&nbsp;Lei Xu ,&nbsp;Bowen Shan ,&nbsp;Xueguo Liu ,&nbsp;Zhaoyan Li ,&nbsp;Tao Li ,&nbsp;Yu Li ,&nbsp;Lingbo Qu ,&nbsp;Baozeng Ren","doi":"10.1016/j.jct.2025.107618","DOIUrl":"10.1016/j.jct.2025.107618","url":null,"abstract":"<div><div>Using the dynamic technique, the solubility of Medroxyprogesterone Acetate (MPgAc) was systematically determined in 14 pure solvents under atmospheric pressure and within the temperature range of 278.15 K to 323.15 K. The findings indicate that solubility is directly proportional to the temperature. The solubility data were correlated using two empirical models and two activity coefficient models. The Modified Apelblat model fares better in terms of regression accuracy than the other models. The solubility characteristics of MPgAc in various solvents were elucidated through the diverse physicochemical properties of the solvents. In addition, based on Hirshfeld surface (HS) analysis and molecular surface electrostatic potential (MEPS), the binding energies (E_bind) of MPgAc in 14 pure solvents were computed. Additionally, the radial distribution function (RDF) of alcoholic reagents were analyzed, elucidating the dissolution behavior of MPgAc in different solvents, confirming the role of the intermolecular interaction forces of solvent-solute as well as solvent-solvent in the dissolution process. Additionally, the van't Hoff equation was utilized to calculate and study the thermodynamic characteristics of MPgAc, such as the apparent standard molar enthalpy change (Δ_solH°), the apparent standard molar Gibbs energy (Δ_solG°), and the apparent standard molar entropy change (Δ_solS°).</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"214 ","pages":"Article 107618"},"PeriodicalIF":2.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145839926","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thermophysical properties and FTIR spectral investigation of intermolecular interactions in binary mixtures of N-methylformamide with polyethylene glycols at temperatures from 293.15 to 323.15 K: Experimental results and theoretical modeling","authors":"Anil Kumar Nain ,&nbsp;Soumya ,&nbsp;Ariel Hernández","doi":"10.1016/j.jct.2025.107616","DOIUrl":"10.1016/j.jct.2025.107616","url":null,"abstract":"<div><div>Thermophysical properties and FTIR spectra of <em>N</em>-methylformamide (NMF) + polyethylene glycols (PEG) mixtures are investigated to explore the prevailing molecular interactions therein. For this purpose, the measurements of the densities, <em>ρ</em> and speeds of sound, <em>c</em> of NMF + PEG 200, PEG 300 and PEG 400 binary mixtures were carried out across the entire range of composition at temperatures, <em>T</em>/K = (293.15–323.15) and pressure, <em>p</em> = 100 kPa. The measured <em>ρ</em> and <em>c</em> data were correlated using the Jouyban-Acree model to investigate their composition and temperature dependence. The excess properties, <em>viz.</em>, excess molar volume, excess isentropic compressibility, excess intermolecular free length, excess molar isentropic compressibility, excess speed of sound and excess characteristic acoustic impedance were evaluated from the measured data. Further, the partial molar volume/compressibility; excess partial molar volume/compressibility of the components across entire composition range and at infinite dilution were also calculated. The trends in these parameters have been interpreted in footings of molecular interactions in these systems. Furthermore, the speeds of sound have been evaluated theoretically by means of various theories/relations and the results were compared with experimental data. Additionally, the FT-IR spectra of pure NMF, PEG and near equimolar NMF + PEG mixture were recorded and examined to validate the nature and extent of dominant intermolecular interactions.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"214 ","pages":"Article 107616"},"PeriodicalIF":2.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145749201","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Corrigendum to “Volumetric properties modeling of unsaturated solutions in the Li–Na–K–Cl–H2O system from 288.15 to 323.15 K and at 101.3 kPa using the Pitzer equations” [J. Chem. Thermodyn 207 (2025) 107501]","authors":"Aldo N. Fuentes ,&nbsp;José D. Arriagada ,&nbsp;Yecid P. Jiménez ,&nbsp;Jesús M. Casas ,&nbsp;Francisca J. Justel","doi":"10.1016/j.jct.2025.107619","DOIUrl":"10.1016/j.jct.2025.107619","url":null,"abstract":"","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"214 ","pages":"Article 107619"},"PeriodicalIF":2.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146090379","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Separation of binary mixtures with the Cyrene solvent: Experimental activity coefficients at infinite dilutions","authors":"Malusi Danisa ,&nbsp;Peterson T. Ngema ,&nbsp;Suresh Ramsuroop ,&nbsp;Kaniki Tumba ,&nbsp;Lindokuhle Manyoni ,&nbsp;Nkululeko Nkosi","doi":"10.1016/j.jct.2025.107615","DOIUrl":"10.1016/j.jct.2025.107615","url":null,"abstract":"<div><div>In this study, activity coefficients at infinite dilution (<span><math><msubsup><mi>γ</mi><mn>13</mn><mo>∞</mo></msubsup></math></span>) were measured for 31 selected organic solutes and water in dihydrolevoglucosenone (Cyrene) using the gas–liquid chromatography (GLC) technique, at 10 K intervals over the temperature range of 303.15 to 333.15 K (<em>p</em> = 101.2 kPa). The obtained <span><math><msubsup><mi>γ</mi><mn>13</mn><mo>∞</mo></msubsup></math></span> data were used to compute the partial molar excess enthalpies (<span><math><mi>Δ</mi><msup><msub><mi>H</mi><mi>i</mi></msub><mrow><mi>E</mi><mo>,</mo><mo>∞</mo></mrow></msup></math></span>), entropies (<span><math><msub><mi>T</mi><mi>ref</mi></msub><mi>Δ</mi><msubsup><mi>S</mi><mi>i</mi><mrow><mi>E</mi><mo>,</mo><mo>∞</mo></mrow></msubsup></math></span>) and Gibbs free energies (<span><math><mi>Δ</mi><msubsup><mi>G</mi><mi>i</mi><mrow><mi>E</mi><mo>,</mo><mo>∞</mo></mrow></msubsup></math></span>) at infinite dilution. These partial excess thermodynamic properties were further used to interpret and discuss the nature of solute–solvent molecular interactions, the influence of enthalpic contribution, and the spontaneity of mixing. Furthermore, the <span><math><msubsup><mi>γ</mi><mn>13</mn><mo>∞</mo></msubsup></math></span> data were used to calculate the selectivity (<span><math><msubsup><mi>S</mi><mi>ij</mi><mo>∞</mo></msubsup></math></span>) and capacity (<span><math><msubsup><mi>k</mi><mi>j</mi><mo>∞</mo></msubsup></math></span>) at infinite dilution- key separation parameters for examining the solvent's potential in separating industrially relevant binary mixtures, particularly those with close boiling points or azeotropic behaviour. The calculated values of <span><math><msubsup><mi>S</mi><mi>ij</mi><mo>∞</mo></msubsup></math></span> and <span><math><msubsup><mi>k</mi><mi>j</mi><mo>∞</mo></msubsup></math></span> were compared with those of other green solvents reported in the literature for mixtures such as <em>n</em>-hexane/thiophene or pyridine, <em>n</em>-heptane/toluene or ethanol, and cyclohexane/ethanol. Cyrene demonstrated promising performance as a green solvent for industrial separation processes, as supported by its favourable <span><math><msubsup><mi>S</mi><mi>ij</mi><mo>∞</mo></msubsup></math></span>and <span><math><msubsup><mi>k</mi><mi>j</mi><mo>∞</mo></msubsup></math></span> in these binary mixtures.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"214 ","pages":"Article 107615"},"PeriodicalIF":2.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145600525","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental measurement of vapor pressure and pvT property for trans-1,1,1,4,4,4-hexafluoro-2-butene (R1336mzz(E)) and 2,3,3,3-tetrafluoroprop-1-ene (R1234yf) by using the Burnett method","authors":"Erqi Wang,&nbsp;Ruiqi Wang,&nbsp;Shuzhou Peng,&nbsp;Zhen Yang,&nbsp;Yuanyuan Duan","doi":"10.1016/j.jct.2025.107623","DOIUrl":"10.1016/j.jct.2025.107623","url":null,"abstract":"<div><div><em>trans</em>-1,1,1,4,4,4-hexafluoro-2-butene (R1336mzz(E)) is a hydrofluoroolefin with 4 carbon atoms and low global warming potential. It is suitable for application as a refrigerant, but its thermophysical properties need further investigation. In this work, experimental measurements for R1336mzz(E) of the vapor pressure from 303.17 K to the critical point and the <em>pvT</em> property up to 850 kg/m³ from 323.15 K to 423.15 K were conducted by using the Burnett method. An improved Burnett apparatus with variable volume constants has evolved from the classical two-chamber apparatus, and the 2,3,3,3-tetrafluoroprop-1-ene (R1234yf) as a typical hydrofluoroolefin was used to validate the improved variable-volume-constant Burnett method. The vapor pressure of R1234yf was measured from 313.15 K to 367.15 K and the <em>pvT</em> property was measured up to 800 kg/m³ from 325.00 K to 403.15 K. The expanded measurement uncertainties (<em>k</em> = 2) of temperature, pressure and density are 0.014 K, 0.2–0.4 kPa and 0.0014·<em>ρ</em> for the classical two-chamber Burnett apparatus, and are 0.014 K, 0.2–0.5 kPa and 0.0020·<em>ρ</em> for the improved Burnett apparatus, respectively. The experimental data is compared with the literature data and the existing equations of state. For R1336mzz(E), the experiment measured the near-critical region and updated the critical pressure at the critical temperature of 403.37 K to be 2.7788 MPa. A new critical isochore method for critical density measurement is proposed and verified in this work and the critical density of R1336mzz(E) is measured to be 513 kg/m³.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"214 ","pages":"Article 107623"},"PeriodicalIF":2.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145797355","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of high pressure and temperature on the volumetric properties of the liquid-phase {glycerol (1) + dimethyl sulfoxide (2)} mixture","authors":"Gennadiy I. Egorov","doi":"10.1016/j.jct.2025.107621","DOIUrl":"10.1016/j.jct.2025.107621","url":null,"abstract":"<div><div>For the first time, the coefficients of compression <span><math><mi>k</mi><mo>=</mo><mi>ΔV</mi><mo>/</mo><msub><mi>V</mi><mi>o</mi></msub></math></span> (relative volume change) of the binary liquid {glycerol (1) + dimethyl sulfoxide (2)} mixture have been measured at temperatures ranging from 278.15 K to 323.15 K (278.15, 288.15, 288.15, 308.15, 323.15) and pressures up to 100 MPa (10, 25, 50, 75 and 100). The measurements at temperatures below 298.15 were carried out in a limited composition range up to <span><math><msub><mi>x</mi><mn>2</mn></msub></math></span> = 0.55 (<span><math><msub><mi>x</mi><mn>2</mn></msub></math></span> is the mole fraction of dimethyl sulfoxide) due to the mixture transition to the solid phase. The obtained compression values of the pure mixture components were compared with the literature data. The excess molar volumes, <span><math><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></math></span>, molar isothermal compressibilities,<span><math><msub><mi>K</mi><mrow><mi>T</mi><mo>,</mo><mi>m</mi></mrow></msub></math></span>, molar isobaric thermal expansions, <span><math><msub><mi>E</mi><mrow><mi>P</mi><mo>,</mo><mi>m</mi></mrow></msub></math></span>, coefficients of isochoric thermal pressure, <span><math><msub><mi>β</mi><mi>V</mi></msub></math></span>, of the mixture, as well as partial molar volumes of the mixture components, <span><math><msub><mover><mi>V</mi><mo>̄</mo></mover><mi>i</mi></msub></math></span>, including their limiting values, were calculated. The excess molar volumes were fitted with the Redlich-Kister equation. The formation of the glycerol + dimethyl sulfoxide mixture was shown to reduce the volume, whereas a pressure increase and a temperature decrease led to a smaller deviation from ideality, <span><math><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></math></span>. Pressure and temperature were shown to produce the opposite effects on the partial molar volumes of both mixture components. The pressure coefficient of the limiting partial molar volumes of glycerol in dimethyl sulfoxide changes its sign in the studied temperature range. The molar isothermal compressibility and molar isobaric thermal expansion of the mixture grew exponentially as the mole fraction of dimethyl sulfoxide increased. The concentration dependencies of the isochoric thermal pressure coefficient of the mixture were found to have no extremum.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"214 ","pages":"Article 107621"},"PeriodicalIF":2.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145797354","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Measurement and modelling of thermodynamic and physical properties for the molecular interaction of binary mixtures of Propylbenzene with acetone, isooctane and 1-butanol","authors":"Anisa Malik,&nbsp;John O. Bamikole,&nbsp;Caleb Narasigadu","doi":"10.1016/j.jct.2025.107614","DOIUrl":"10.1016/j.jct.2025.107614","url":null,"abstract":"<div><div>Physical properties such as density, speed of sound, and refractive index are fundamental in the computation of excess properties of chemical mixtures. This gives great insight into the interaction within the mixtures and the prediction of behaviour of the chemical systems. However, not all of these data are readily available for all chemical systems. In this study, the physical properties of propylbenzene, a very important chemical with various industrial uses, were measured at 298.15, 308.15 and 318.15 K with acetone, isooctane and 1-butanol as binary pairs. The measured properties were used to calculate the excess properties, which were regressed with the Redlich-Kister (RK) Equation and an artificial neural network (ANN). The study provides new sets of experimental data, and its findings suggest that the intermolecular interactions of propylbenzene binary systems are stronger in the acetone pair, strong in the 1-butanol pair and weak in the isooctane pair, and the RK and ANN models adequately fit the experimental data, but the performance of the ANN model surpasses that of RK. The data and models in this study can be used in the study of propylbenzene as a fuel blend involving isooctane and 1-butanol, as well as its interactions with acetone as a solvent.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"214 ","pages":"Article 107614"},"PeriodicalIF":2.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145625309","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thermodynamic analysis and kinetics studies of CO2 hydrogenation to alcohols by reverse water--gas shift and Fischer-Tropsch reactions","authors":"Mariana B.S. Felgueiras,&nbsp;Ana Rita Querido,&nbsp;Manuel F.R. Pereira,&nbsp;Olívia S.G.P. Soares","doi":"10.1016/j.jct.2026.107624","DOIUrl":"10.1016/j.jct.2026.107624","url":null,"abstract":"<div><div>Carbon dioxide (CO₂) is the primary contributor to the greenhouse effect. Its emissions have increased in recent years, primarily due to the burning of fossil fuels for energy production and transportation. Therefore, developing processes capable of converting CO₂ into value-added products that can serve as alternative fuels is crucial. As thermodynamic equilibrium analysis offers key insights into species stability, reactant conversion, and product selectivity, a thermodynamic equilibrium study of the RWGS reaction, CO₂ methanation, CO₂ hydrogenation to methanol, ethanol and ethylene glycol was conducted using Aspen Plus V12.1 simulation software, with the Peng-Robinson equation of state as the thermodynamic model. The influence of temperature, pressure and H₂:CO₂ ratio on reaction equilibrium was assessed via an RGIBBS reactor model. This research evaluated the thermodynamic behavior of ethanol and ethylene glycol synthesis via CO₂ hydrogenation, as these compounds have not yet received significant attention in literature. While the hydrogenation of CO₂ to ethanol is thermodynamically feasible over a wide range of temperatures and pressures, the production of ethylene glycol is only favorable at temperatures below 200 °C. Kinetic studies indicated that most catalysts operated near thermodynamic equilibrium; however, the catalyst for the RWGS and for the CO₂ hydrogenation to methanol were likely operating under kinetic control rather than being close to thermodynamic equilibrium.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"214 ","pages":"Article 107624"},"PeriodicalIF":2.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145977057","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solubility of tranilast in a number of pure and solvent blends: Determination, correlation and quantum chemical analysis","authors":"Xinchen Zhang ,&nbsp;Ali Farajtabar ,&nbsp;Min Zheng ,&nbsp;Abolghasem Jouyban ,&nbsp;Hongkun Zhao","doi":"10.1016/j.jct.2025.107622","DOIUrl":"10.1016/j.jct.2025.107622","url":null,"abstract":"<div><div>The equilibrium solubility of anti-allergic drug, tranilast, in ten mono-solvents, including methanol, acetonitrile, ethyl acetate, ethanol, <em>n</em>-propanol, <em>N</em>,<em>N</em>-dimethylacetamide (DMAC), isopropanol, <em>n</em>-butanol, <em>N</em>,<em>N</em>-dimethylformamide (DMF), and water, as well as solvent blends of ethanol + water and ethyl acetate + ethanol, were determined for the first time by means of the shake-flask saturation means. The solubility (×1000) of tranilast at 298.15 K was demonstrated by the order: DMF (76.7, mole fraction, the following together) &gt; DMAC (35.4) &gt; ethyl acetate (1.83) &gt; <em>n</em>-butanol (1.63) &gt; <em>n</em>-propanol (1.38) &gt; ethanol (1.12) &gt; isopropanol (0.959) &gt; methanol (0.785) &gt; acetonitrile (0.534) &gt; water (0.000657). Owing to the chameleonic effect in the two mixed solvent systems, tranilast exhibits the solubilization phenomenon. There was no evidence of solvation or crystal transition in trial procedure, as proved by the XRD scans. The Apelblat and <em>λh</em> representations were employed to mathematically associate the equilibration solubility magnitudes in above mono-solvents, yielding the maximum relative average error of <em>RAD</em> = 7.39 × 10⁻². While the Jouyban-Acree, Hildebrand solubility parameter, and modified van't Hoff-Jouyban-Acree models produced the largest <em>RAD</em> of 2.34 × 10⁻² for the two solvent blends. The inverse Kirkwood-Buff integrals approach were practiced to analyze the preferred solvation of tranilast, on the basis of the tranilast solubility in blended solvents. Blends with water-rich compositions for ethanol + water mixture and ethanol-rich compositions for ethyl acetate + ethanol mixture had positive values for tranilast solvation parameter. This suggests that ethanol and ethyl acetate preferentially solvate tranilast in the composition ranges for the two blends, respectively. Employing solubility data, the Krug approach was implemented to derive the thermodynamic dissolution properties. In addition, the global minimum negative and global maximum positive electrostatic potential were employed to illustrate the acidity-basicity features of the tranilast molecule surface. The inter-molecular interactions between tranilast and solvents were qualitatively investigated by the use of Hirshfeld partition-based independent gradient analysis.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"214 ","pages":"Article 107622"},"PeriodicalIF":2.2,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145839925","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}