Journal of Chemical Thermodynamics最新文献

{"title":"Investigation on solid–liquid equilibrium behavior of ethyl ((1R,2S,5R)-2-isopropyl-5-methylcyclohexane-1-carbonyl) glycinate in twelve mono solvents: Determination, correlation, molecular simulation and thermodynamic analysis","authors":"Haifang Mao ,&nbsp;Tingting Liu ,&nbsp;Xinlei Li ,&nbsp;Yanghao Huo ,&nbsp;Qiang Zhang ,&nbsp;Pin Yang ,&nbsp;Mengjie Luo ,&nbsp;Jibo Liu ,&nbsp;Miaomiao Jin","doi":"10.1016/j.jct.2024.107363","DOIUrl":"10.1016/j.jct.2024.107363","url":null,"abstract":"<div><p>Ethyl ((1R,2S,5R)-2-isopropyl-5-methylcyclohexane-1-carbonyl) glycinate (Cooling agent WS-5) is an important cooling menthane carboxamide. In this work, the solid–liquid equilibrium data of WS-5 in twelve mono solvents (namely methanol, ethanol, n-propanol, isopropanol, methyl acetate, ethyl acetate, n-propyl acetate, isopropyl acetate, n-butyl acetate, acetone, acetonitrile and cyclohexanone) were measured by a laser dynamic method from 278.15 <em>K</em> to 313.15 <em>K</em> under 101.6 ± 1.2 <em>kPa</em>. In the studied temperature range, the solubility of WS-5 correlated positively with temperature. Subsequently, the solubility data were correlated with the van’t Hoff equation, modified Apelblat equation, <em>λh</em> equation, Wilson model, and NRTL model, respectively. It was found that the modified Apelblat equation showed the best fitting performance with the smallest average values of <em>RAD</em> (relative average deviation) and <em>RMSD</em> (root mean square deviation), and the average values of <em>RAD</em> and <em>RMSD</em> were 0.94 % and 0.19 %, respectively. In order to explain the dissolution behavior of WS-5 in different solvents, the intermolecular interactions were analyzed using Hirshfeld surface (HS) analysis and molecular electrostatic potential surface (MEPS). Then, the molecular dynamic (MD) calculation was carried out, and the radial distribution function (RDF) analysis was employed to explain the intermolecular interaction between WS-5 and solvent molecules. Besides, the solvent properties, including polarity, hydrogen bond, cohesive energy, density, and viscosity, were compared to analyze the solid–liquid equilibrium behavior of WS-5. In addition, the thermodynamic properties of dissolution (<span><math><mrow><msub><mrow><mi>Δ</mi><mi>G</mi></mrow><mrow><mi>s</mi><mi>o</mi><mi>l</mi></mrow></msub></mrow></math></span>, <span><math><mrow><msub><mrow><mi>Δ</mi><mi>H</mi></mrow><mrow><mi>s</mi><mi>o</mi><mi>l</mi></mrow></msub></mrow></math></span> and <span><math><mrow><msub><mrow><mi>Δ</mi><mi>S</mi></mrow><mrow><mi>s</mi><mi>o</mi><mi>l</mi></mrow></msub></mrow></math></span>) of WS-5 were calculated, and the results implied that the dissolution process of WS-5 was endothermic and entropy-driven.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"200 ","pages":"Article 107363"},"PeriodicalIF":2.2,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141937914","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":"Thermodynamics of Na3Cr2(AsO4)3 with garnet structure","authors":"Natalia N. Smirnova,&nbsp;Egor A. Piaterikov,&nbsp;Vladimir I. Pet’kov,&nbsp;Valeria A. Shotina,&nbsp;Alexey V. Markin","doi":"10.1016/j.jct.2024.107364","DOIUrl":"10.1016/j.jct.2024.107364","url":null,"abstract":"<div><p>In this work the heat capacity <span><math><mrow><msubsup><mi>C</mi><mrow><mi>p</mi><mo>,</mo><mi>m</mi></mrow><mi>o</mi></msubsup><mo>=</mo><mi>f</mi><mrow><mo>(</mo><mi>T</mi><mo>)</mo></mrow></mrow></math></span> of the garnet-structured Na₃Cr₂(AsO₄)₃ was first investigated. Measurements were performed in the range of <em>T =</em> (5 and 323) K using a precise adiabatic vacuum calorimeter. The phase purity and composition homogeneity were verified by X-ray diffraction analysis with Rietveld method calculations and X-ray microanalysis. The <span><math><mrow><msubsup><mi>C</mi><mrow><mi>p</mi><mo>,</mo><mi>m</mi></mrow><mi>o</mi></msubsup><mo>,</mo><msubsup><mi>Δ</mi><mrow><mn>0</mn></mrow><mi>T</mi></msubsup><msubsup><mi>H</mi><mrow><mi>m</mi></mrow><mn>0</mn></msubsup><mo>,</mo><msubsup><mi>Δ</mi><mrow><mn>0</mn></mrow><mi>T</mi></msubsup><msubsup><mi>S</mi><mrow><mi>m</mi></mrow><mn>0</mn></msubsup><mi>a</mi><mi>n</mi><mi>d</mi><mspace></mspace><msubsup><mi>Δ</mi><mrow><mn>0</mn></mrow><mi>T</mi></msubsup><msubsup><mi>G</mi><mrow><mi>m</mi></mrow><mn>0</mn></msubsup></mrow></math></span> have been calculated using experimental data from <em>T→</em>0 to 323 K.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"200 ","pages":"Article 107364"},"PeriodicalIF":2.2,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141964301","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":"Structural and biophysical insights into the interactions of anisotropic gold nanoparticles with human telomeric G-quadruplex DNA: Spectroscopic and calorimetric approach","authors":"Sanyukta Mayuri ,&nbsp;Niki Sweta Jha","doi":"10.1016/j.jct.2024.107359","DOIUrl":"10.1016/j.jct.2024.107359","url":null,"abstract":"<div><p>We are reporting curcumin-induced synthesis of anisotropic citrate capped Gold nanoparticles (<em>ctGNPs</em>). The techniques such as UV–visible spectroscopy, Raman spectroscopy, FT-IR, X-ray diffraction (XRD), and Transmission Electron Microscopy (TEM) were used to characterize the nanoparticles. The synthetic route shows the formation of an anisotropic gold nanostructure consisting of spherical, triangles, hexagonals, and a low-yield rod with an aspect ratio ranging from 4.2 to 8.5. Curcumin-derived ctGNPs shows stability at different physiological conditions and better biocompatibility. Synthesized nanoparticles are found non-toxic towards eukaryotic cells but more effective against the cancer cell lines HeLa and MCF-7. The interaction of these synthesized nanoparticles with human telomeric G-quadruplex (GQ) DNA was studied using different physiochemical methods. The spectroscopic studies show that synthesized nanoparticles have stronger binding affinity towards telomeric GQ as compared to ds DNA through Van der Waals and H-bonding interactions. Thermodynamic interpretation reveals that the formation of the complex between the telomeric GQ and <em>ctGNPs</em> are enthalpy driven and entropy unfavourable process, resulting in motion freezing and, eventually, AuNP aggregation. Thus, our study shows a new approach to understand the interaction of telomeric G-quadruplexes with gold nanoparticles generated via the green route.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"199 ","pages":"Article 107359"},"PeriodicalIF":2.2,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141937915","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":"Dynamic viscosity, interfacial tension and diffusion coefficient of n-hexane, cyclohexane, 2-methylpentane with dissolved CO2","authors":"Xuyao Tang ,&nbsp;Yang Wang ,&nbsp;Junwei Cui ,&nbsp;Ke Zhang ,&nbsp;Shengshan Bi","doi":"10.1016/j.jct.2024.107360","DOIUrl":"10.1016/j.jct.2024.107360","url":null,"abstract":"<div><p>In this work, <em>n</em>-hexane, cyclohexane and 2-methylpentane were selected to represent linear-alkane, cycloalkane and branched-alkane, respectively. Based on the dynamic light method (DLS), the viscosity, interfacial tension and diffusion coefficient of <em>n</em>-hexane/CO₂, cyclohexane/CO₂ and 2-methylpentane/CO₂ systems under saturation condition were measured in order to explore the change trend of thermophysical properties of the systems with the same carbon atom number but different molecular structures. The experiments were conducted at the temperatures of 303, 343 and 383 K and at pressures up to 5.64 MPa. The expanded uncertainties（<em>k</em> = 2）of dynamic viscosity, interfacial tension and diffusion coefficient were 3 %, 3 % and 4.4 % respectively. The experimental results show that <em>n</em>-hexane and 2-methylpentane with similar molecular structure have more similar value of the properties. The effects of different alkane structures on system viscosity, interfacial tension, and diffusion coefficient were explained at the molecular level through radial distribution function, interface thickness, and CO₂ coordination number. At 303.15 K and 4 MPa, the peak radial distribution function of CO₂/cyclohexane is 1.845, which is greater than that of CO₂/n-hexane and CO₂/2-methylpentane molecules. It has been proven that the arrangement of CO₂/cyclohexane is more orderly, resulting in higher viscosity and lower diffusion coefficient of the system. The interface thickness of CO₂/cyclohexane is 6.13 nm, which is smaller than CO₂/<em>n</em>-hexane (7.53 nm) and CO₂/2-methylpentane (6.3 nm). The smaller the interface thickness, the more compact the structure, the stronger the intermolecular forces, and the greater the interfacial tension. At 303.15 K and 2 MPa, the number of CO₂ coordination sites within 1 nm around liquid phase alkanes is 3.96, which is smaller than 4.78 for cyclohexane and 6.62 for 2-methylpentane. Prove that the coordination number is directly proportional to the diffusion coefficient and inversely proportional to viscosity and interfacial tension.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"199 ","pages":"Article 107360"},"PeriodicalIF":2.2,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141997524","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":"Excess acoustic and volumetric properties of polyethylene glycol 200 + methyl/ethyl methacrylate binary mixtures at different temperatures: An experimental and theoretical study","authors":"Anil Kumar Nain ,&nbsp;Nidhi ,&nbsp;Neha Chaudhary","doi":"10.1016/j.jct.2024.107358","DOIUrl":"10.1016/j.jct.2024.107358","url":null,"abstract":"<div><p>The excess and partial molar properties of binary liquid mixtures can be used to unveil the prevailing intermolecular interactions. The densities, <em>ρ</em> and speeds of sound, <em>u</em> for pure polyethylene glycol 200 (PEG 200), methyl methacrylate, ethyl methacrylate and their binaries (PEG 200 + methyl/ethyl methacrylate) have been measured over the entire composition range in the temperature range (293.15 to 323.15) K at 5 K intervals and at pressure, <em>p</em> = 100 kPa. The excess molar volume, excess isentropic compressibility, excess speed of sound, excess intermolecular free length, excess molar isentropic compressibility and excess acoustic impedance were evaluated using the experimental data. The partial and excess partial molar volumes/compressibilities of the components at each mole fraction and at infinite dilution have also been calculated. The results have been interpreted on the basis of prevailing intermolecular interactions as well as structural effects between like and unlike molecules. The results indicate the effect of the size of alkyl group on excess functions and interactions in these systems and the PEG-methacrylate interactions follow the order: methyl methacrylate &gt; ethyl methacrylate. Scaled particle theory has also been used for the theoretical estimation of the speeds of sound and compared with experimental values. FT-IR spectra of pure PEG 200, methyl methacrylate, ethyl methacrylate and equimolar PEG 200 + methyl methacrylate/ethyl methacrylate mixtures were also recorded and analysed for better understanding of prevailing intermolecular interaction.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"200 ","pages":"Article 107358"},"PeriodicalIF":2.2,"publicationDate":"2024-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141937916","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":"1-Ethyl (butyl)-3-methylimidazolium methanesulfonaties: Low-temperature heat capacity and standard thermodynamic functions of formation","authors":"D.A. Kalinyuk ,&nbsp;A.I. Druzhinina ,&nbsp;L.A. Tiflova ,&nbsp;K.D. Semavin ,&nbsp;Ya.V. Golubev ,&nbsp;N.S. Chilingarov","doi":"10.1016/j.jct.2024.107351","DOIUrl":"10.1016/j.jct.2024.107351","url":null,"abstract":"<div><p>A comprehensive study of the thermodynamic properties of two ionic liquids 1-ethyl-3-methylimidazolium (EmimMS) and 1-butyl-3-methylimidazolium methanesulfonate (BmimMS) was carried out. The isobaric heat capacity of the crystal and liquid phases of EmimMS and BmimMS was determined in the temperature range from 80 to 380 K by vacuum adiabatic calorimetry. The heat capacities of EmimMS and BmimMS were assessed at temperatures from 5 to 80 K by the Kelly method. The temperature dependencies of EmimMS and BmimMS main thermodynamic functions were determined in the temperature range from 5 to 380 K (isobaric heat capacity <em>C_p,</em>_m(<em>T</em>), standard entropy <em>S</em>^o_m(<em>T</em>), heat content <em>H</em>^o_m(<em>T</em>) – <em>H</em>^o_m(0), Gibbs energy content <em>G</em>^o_m(<em>T</em>) – <em>H</em>^o_m(0). Melting points and fusion enthalpies of EmimMS and BmimMS have been refined by DSC<strong>.</strong> The enthalpies of dissolution in water of EmimMS and BmimMS at 298.15 K were measured by the dissolution calorimetry. The standard enthalpies, entropies and Gibbs energies of EmimMS and BmimMS formation in the crystal and liquid state at 298.15 K were calculated from the experimental data. Comparison of the obtained thermodynamic characteristics with the literature data was carried out.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"199 ","pages":"Article 107351"},"PeriodicalIF":2.2,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141842455","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 and solvation effect of a photomechanical molecular crystal trans-4-chlorocinnamic acid in twelve neat solvents at temperatures from 283.15 to 323.15 K","authors":"Shujing Zhang ,&nbsp;Yongjie Wang ,&nbsp;Jiaxin Wang ,&nbsp;Mingyu Jing ,&nbsp;Zhenyu Li ,&nbsp;Peng Wang","doi":"10.1016/j.jct.2024.107350","DOIUrl":"10.1016/j.jct.2024.107350","url":null,"abstract":"<div><p>Solubility of <em>trans</em>-4-chlorocinnamic acid as a photomechanical molecular crystal material in twelve pure solvents (water, ethanol, methanol, <em>n</em>-propanol, isopropanol, <em>n</em>-butanol, isobutanol, acetonitrile, 1,4-dioxane, acetone, methyl acetate and ethyl acetate) were measured from 283.15 to 325.15 K at 101.2 kPa. The results showed that the <em>trans</em>-4-chlorocinnamic acid solubility increased with the temperature, the order is: 1,4-dioxane &gt; acetone &gt; <em>n</em>-butanol &gt; ethanol &gt; <em>n</em>-propanol &gt; isopropanol &gt; isobutanol &gt; methanol &gt; methyl acetate &gt; ethyl acetate &gt; acetonitrile &gt; water. Powder X-ray diffraction pattern (PXRD) and differential scanning calorimetry (DSC) were used to identify and characterize the equilibrated solid phase samples. The solubility behavior and the solute–solvent interaction of <em>trans</em>-4-chlorocinnamic acid in each selected mono-solvent were explored by the empirical solvents polarity parameter (<em>E</em>_T(30)), hydrogen bonding, cohesive energy density, molecular structure, and Hansen solubility parameters (HSPs). In addition, the experimental solubility data were correlated by the modified Apelblat model and Yaws model, and the fitting results of this models were all satisfactory. The intermolecular forces were determined through molecular simulations, including Hirshfeld surface (HS) and Molecular Electrostatic Potential Surface (MEPS) analysis. The results showed that hydrogen bond can be formed between <em>trans</em>-4-chlorocinnamic acid and the selected solvents, which can help to further explain the dissolution behavior of <em>trans</em>-4-chlorocinnamic acid in the solvents.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"199 ","pages":"Article 107350"},"PeriodicalIF":2.2,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141783396","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":"Investigation on itraconazole solubility in aqueous solutions based on models, solvent effect, thermodynamic analysis and quantum chemical calculations","authors":"Huanxin Li ,&nbsp;Xin Ding ,&nbsp;Hongkun Zhao ,&nbsp;Abolghasem Jouyban","doi":"10.1016/j.jct.2024.107349","DOIUrl":"10.1016/j.jct.2024.107349","url":null,"abstract":"<div><p>The mole-fraction solubility of itraconazole in four aqueous blends of ethanol/isopropanol/DMSO/methanol within the temperature range of 283.15 to 323.15 K was experimentally obtained using the isothermal shake-flask method. Under the identical temperature and ethanol/isopropanol/DMSO/methanol composition, itraconazole solubility in DMSO+water is much higher than that in ethanol/isopropanol/methanol + water. At the same temperature, the solubility increases monotonically with organic solvent concentration. X-ray power diffraction analysis demonstrated that over the course of the investigations, there was no crystal transition or solvate formation. The modified van’t Hoff-Jouyban-Acree and Jouyban-Acree models adequately related the solubility to solvent composition and temperature, with relative average deviations (<em>RADs</em>) not exceeding 7.65 %. Furthermore, the extended Hildebrand solubility approach was utilized to quantitatively characterize the solubility behavior at 298.15 K for the mixtures of ethanol/isopropanol/DMSO/methanol plus water. In both instances, the <em>RADs</em> were maintained below 4.12 %. The solubility parameter and dipolarity-polarizability of solutions have a major impact on the solubility fluctuation, as indicated by the analysis of the linear solvation energy relationship. The preferential solvation of itraconazole at 298.15 K was examined using the efficient approach of inverse Kirkwood-Buff integrals. The preferred solvation parameters showed positive values in blends within rich and moderate ethanol/isopropanol/DMSO/methanol composition regions. This suggests that the organic solvents preferentially solvated itraconazole. When itraconazole dissolved in the blends, thermodynamic analysis of the entropy-enthalpy compensation and dissolution parameters revealed both an endothermic and an enthalpy-driven mechanism. Furthermore, the microscopic electrostatic characteristics of basicity and acidity were effectively demonstrated by means of the electrostatic potential of molecular surface. The −C=O and −N=groups of the itraconazole molecule, which link the five-membered ring, are the primary targets of the electrophilic attack. An independent gradient model based on Hirshfeld partition analysis was used to demonstrate the weak interactions between itraconazole and solvents.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"197 ","pages":"Article 107349"},"PeriodicalIF":2.2,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141783444","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 study of tin tetraiodide (SnI4) sublimation by effusion techniques","authors":"Lorenza Romagnoli ,&nbsp;Ana R.R.P. Almeida ,&nbsp;José M. Silva Ferraz ,&nbsp;Alessandro Latini ,&nbsp;Vera L.S. Freitas ,&nbsp;Maria D.M.C. Ribeiro da Silva ,&nbsp;Pier Giorgio Schiavi ,&nbsp;Stefano Vecchio Ciprioti ,&nbsp;Andrea Ciccioli","doi":"10.1016/j.jct.2024.107348","DOIUrl":"10.1016/j.jct.2024.107348","url":null,"abstract":"<div><p>This study presents the first investigation of the sublimation behavior of tin tetraiodide, SnI₄, using effusion-based techniques, within a low temperature range (313–340) K. The temperature range covered in the experiments was lower than in previously reported studies based on static methods. Knudsen Effusion Mass Loss (KEML) measurements were performed in the range of (317.1–339.6) K using effusion cells with different orifice sizes. The vapor pressures were measured in the range (0.13–1.13) Pa and were found to be independent of the orifice size. The standard molar enthalpy and Gibbs energy of sublimation at 298.15 K obtained by the Clarke and Glew fit of experimental data are (88.1 ± 0.9) kJ⋅mol⁻¹ and (38.96 ± 0.08) kJ⋅mol⁻¹, respectively. Knudsen Effusion Mass Spectrometry (KEMS) experiments were also performed in the range (313.3–331.7) K, resulting in a sublimation enthalpy value in good agreement with the KEML values and not negligibly higher vapor pressure values. KEMS vapor pressure data were also analyzed by the third-law method. A comparison of our experimental results with the literature data available for both sublimation and evaporation properties of SnI₄ is reported. Additionally, ancillary DFT and <em>ab initio</em> calculations were performed to estimate the molecular properties of SnI₄(g) and the extent of the gas-phase dissociation to SnI₂ and I₂.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"199 ","pages":"Article 107348"},"PeriodicalIF":2.2,"publicationDate":"2024-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141840971","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 curcumin in subcritical water: Experimental data, modeling, and thermodynamic parameters","authors":"Alireza Simiari,&nbsp;Maryam Khajenoori,&nbsp;Ali Haghighi Asl","doi":"10.1016/j.jct.2024.107347","DOIUrl":"10.1016/j.jct.2024.107347","url":null,"abstract":"<div><p>As an anticancer drug, the mole fraction solubility of curcumin in subcritical water (SBCW) was determined by a static method. Experiments were performed at temperatures between 298.15–423.15 K and a constant pressure of 20 bar. With increasing temperature, the mole fraction of solubility showed a significant increase in the range of 0.03 × 10^-6&lt; x ₂&lt; 13.22  × 10^-6. For the correlation of experimental solubility data, linear, modified Apelblat, NRTL, UNIQUAC, and Wilson thermodynamic models were selected. Among the models, NRTL and modified Apelblat models had a better correlation with the experimental data with MPD% 6.94, 4.68, and RMSD×10⁵ 0.07, 0.04, respectively. Also, the thermodynamic functions such as Gibbs free energy, enthalpy, and entropy were calculated for the solubility process of curcumin in SBCW.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"197 ","pages":"Article 107347"},"PeriodicalIF":2.2,"publicationDate":"2024-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141736785","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}