Journal of Chemical Thermodynamics最新文献

{"title":"Experimental and predicted aqueous solubility and vapor pressures of food packaging migrants: 4-n-octylphenol, 4-tert-octylphenol and 4-n-nonylphenol","authors":"Joanna Farhat ,&nbsp;Ilham Mokbel ,&nbsp;Georgio Bassil ,&nbsp;Batoul F.Z. Sari-Ali ,&nbsp;Latifa Negadi ,&nbsp;Jacques Jose ,&nbsp;Joseph Saab","doi":"10.1016/j.jct.2024.107410","DOIUrl":"10.1016/j.jct.2024.107410","url":null,"abstract":"<div><div>4-n-octylphenol (4-n-OP), 4-n-nonylphenol (4-n-NP) and 4-<em>tert</em>-octylphenol (4-<em>tert</em>-OP) are dangerous chemicals available in food contact materials. In order to be able to evaluate their health risk assessment in terms of exposure pathway, chemodynamic (fate) and transport (migration processes), we studied their physicochemical properties: the aqueous solubility and vapor pressure as a function of temperature. The literature suffers from a lack of data related to these properties. The aqueous solubilities for these molecules were carried out using the dynamic saturation method between 298.15 and 328.15 K. The experimental data are low and range between 10⁻⁶ and 10⁻⁸ in mole fraction. The vapor pressures of alkylphenols were measured using the static and dynamic gas saturation methods. 4-n-OP and 4-n-NP showed the lowest vapor pressure at 298.15 K (lower than 10⁻³ Pa). In a second step, Henry’s law constant and air–water partition coefficient were calculated using experimental aqueous solubility and vapor pressure measurements. All experimental data were compared with available literature data and then with calculated properties issued from UNIFAC thermodynamic model.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107410"},"PeriodicalIF":2.2,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142572564","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":"New thermodynamic insights into pregabalin interactions with H+, Na+, Mg2+, Ca2+, Cu2+, Zn2+: Equilibrium constants, enthalpy changes and sequestering ability","authors":"Kavosh Majlesi ,&nbsp;Concetta De Stefano ,&nbsp;Francesco Crea ,&nbsp;Clemente Bretti","doi":"10.1016/j.jct.2024.107411","DOIUrl":"10.1016/j.jct.2024.107411","url":null,"abstract":"<div><div>The thermodynamics of the interaction between (S)-(+)-3-aminomethyl-5-methylhexanoic acid (pregabalin) and protons was studied potentiometrically at different temperatures (288.15 ≤ <em>T</em>/K ≤ 310.15), ionic strengths (0.16 ≤ <em>I</em>/mol kg⁻¹(H₂O) ≤ 0.97, NaCl), (0.11 ≤ <em>I</em>/mol kg⁻¹(H₂O) ≤ 1.11, (C₂H₅)₄NI), (0.10 ≤ <em>I</em>/mol kg⁻¹(H₂O) ≤ 1.03, NaClO₄, only at <em>T</em> = 298.15 K). The protonation constants at infinite dilution and the corresponding enthalpy change values were determined, as well as their parameters for the dependence on the temperature and ionic strength. The results showed that the protonation reactions are exothermic, and that the entropic contribution is the driving force of the processes.<!--> <!-->Formation constants of pregabalin (L) with Zn²⁺, Cu²⁺, Ca²⁺, and Mg²⁺ were determined in NaCl(aq) at different ionic strength values, at 298.15 K. Different speciation models were proposed for the various metal/Pregabalin systems: ZnHL²⁺, ZnLOH⁰_(aq), CuL⁺, CuL₂⁰_(aq), CaL⁺, CaHL²⁺, and MgL⁺, depending on the different acid–base properties of the metals and the possible formation of sparingly soluble species. The modelling of the thermodynamic formation parameters respect to the temperature and ionic strength variation was carried out by using both the Specific Ion Interaction Theory (SIT) and an extended Debye-Hückel type equation.<!--> <!-->Being Pregabalin an emerging contaminant, it was interesting to investigate its distribution in presence of the investigated metal cations in aqueous solution simulating both biological fluid (urine) and natural water (seawater).</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107411"},"PeriodicalIF":2.2,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554665","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":"Oiling out and solubility measurement, molecular simulation and thermodynamic properties of d-tagatose in four aqueous binary solvent systems at 283.15 to 323.15 K","authors":"Yuan Zou ,&nbsp;Jiaqi Luo ,&nbsp;Xinyue Zhai ,&nbsp;Yingchen Wang ,&nbsp;Qiutong Zhang ,&nbsp;Wenhao Yan ,&nbsp;Chuncheng Shi ,&nbsp;Qifan Su ,&nbsp;Qiushuo Yu","doi":"10.1016/j.jct.2024.107407","DOIUrl":"10.1016/j.jct.2024.107407","url":null,"abstract":"<div><div>Solubility of D-Tagatose in four aqueous binary solvent systems from 278.15 K to 323.15 K was determined using the anti-solvent assisted gravimetric method. The solubility increases with temperature in all four binary solvents, with water, a good solvent, exhibiting a similar trend. In addition, the dissolution process generally follows the ’like dissolves like’ rule. The study indicates that the oiling out occurs when water exhibits a high molar fraction in water + 1-propanol, and water + isopropanol. Furthermore, we study the charge of the molecule using the molecular electrostatic potential surface (MEPS), aiming to analyze the molecular interactions. Then, to explain the dissolution behaviors of D-tagatose, the radial distribution function (RDF) by molecular dynamics simulations (MD) revealed a strong correlation between solute–solvent interactions and solubility, with significant solvent–solvent interactions. The solubility data was correlated using the modified Apelblat equation, Van’t Hoff equation, λh equation, and Jouyban-Acree model, with demonstrating the high consistency in the data. Finally, the thermodynamic properties revealed that the dissolution process of D-Tagatose is endothermic, and entropy-driven based on all positive values for <span><math><mrow><msub><mi>Δ</mi><mrow><mi>s</mi><mi>o</mi><mi>l</mi></mrow></msub><msup><mrow><mi>H</mi></mrow><mi>o</mi></msup></mrow></math></span>, <span><math><mrow><mspace></mspace><msub><mi>Δ</mi><mrow><mi>s</mi><mi>o</mi><mi>l</mi></mrow></msub><msup><mrow><mi>S</mi></mrow><mi>o</mi></msup></mrow></math></span>, <span><math><mrow><msub><mi>Δ</mi><mrow><mi>s</mi><mi>o</mi><mi>l</mi></mrow></msub><msup><mrow><mi>G</mi></mrow><mi>o</mi></msup></mrow></math></span>.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107407"},"PeriodicalIF":2.2,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654419","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 of excess molar enthalpy dynamics in mixtures containing ethanol, methanol, and alkoxyethanols as biofuels for enhanced combustion performance","authors":"Houda Lifi ,&nbsp;Rachid Aitbelale ,&nbsp;Mohamed Lifi ,&nbsp;Natalia Muñoz-Rujas ,&nbsp;Fatima Ezzahrae M’hamdi. Alaoui ,&nbsp;Fernando Aguilar","doi":"10.1016/j.jct.2024.107406","DOIUrl":"10.1016/j.jct.2024.107406","url":null,"abstract":"<div><div>The pressing need to find alternative fuels for environmental reasons has spurred the development of biofuels derived from biomass. These renewable energy sources reduce reliance on petroleum and lower greenhouse gas emissions. Ethanol and methanol are key biofuels that act as oxygenated additives, improving combustion efficiency and reducing air pollution. Ethanol, with its high oxygen content, boosts engine performance and cuts emissions, while methanol offers a cost-effective and versatile option. Research on alkoxyethanols-gasoline blends has shown substantial decreases in toxic pollutants, highlighting the importance of thermodynamic insights for advancing cleaner energy solutions. This study presents experimental data on excess molar enthalpies of fluid mixtures, encompassing ethanol and methanol combined with various alkoxyethanols, measured at two temperatures: 298.15 K and 313.15 K. Excess molar enthalpies were determined using a quasi-isothermal flow calorimeter at <em>p</em> = 0.1 MPa. Furthermore, the measured data were analyzed using a Redlich-Kister equation for fitting and correlated using Non-Random Two-Liquid (NRTL) and Universal Quasi-Chemical (UNIQUAC) models. The molecular interactions and thermodynamic behavior of the various studied binary mixtures at different temperatures are thoroughly examined and discussed.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107406"},"PeriodicalIF":2.2,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142554664","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Surface tension measurement and modeling for ternary aqueous solutions of N, N-diethylethanolamine + 2-amino-2-methyl-1-propanol/piperazine + water at T = (293.15 to 318.15) K","authors":"Xueli Zhou,&nbsp;Qingyuan Song,&nbsp;Yuhuan Chen,&nbsp;Fang Yang","doi":"10.1016/j.jct.2024.107405","DOIUrl":"10.1016/j.jct.2024.107405","url":null,"abstract":"<div><div>The surface tensions of ternary aqueous mixtures composed of N, N-diethylethanolamine (DEEA) (1), 2-amino-2-methyl-1-propanol (AMP) or piperazine (PZ) (2) and H₂O (3) was measured at temperatures ranging from (293.15 to 318.15) K and 101 kPa. The systems with mass fractions of <em>w</em>₁ = (0.20, 0.25, 0.30 and 0.35) DEEA, and <em>w</em>₂ = (0.02 to 0.10) AMP/PZ were investigated. According to the experimental data, the surface tension deviation (Δ<em>γ</em>) was obtained and the values were negative under the studied condition. Δ<em>γ</em> values were fitted using a polynomial based on the Scatchard model with the average absolute deviation (<em>AAD</em>) ＜ 0.099 mN∙m⁻¹ and the average relative deviations (<em>ARD</em>) ＜ 0.31 %. Moreover, the surface tension values were fitted using Fu-Li-Wang (FLW) and the extended Wilson models. The results revealed that both models can well correlate the surface tension as a function of temperature and composition. FLW model exhibited better fitting results with smaller <em>AAD</em> of less than 0.24 mN∙m⁻¹ and <em>ARD</em> less than 0.68 %, respectively. Additionally, surface enthalpy (<em>H^γ</em>) and surface entropy (<em>S^γ</em>) were estimated based on the temperature dependence of surface tension.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107405"},"PeriodicalIF":2.2,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142572562","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":"Vaporization enthalpies of self-associated aromatic compounds at 298.15 K: A review of existing data and the features of heat capacity correction. Part III. Polyphenols, polyanilines and aminophenols","authors":"Dmitrii N. Bolmatenkov,&nbsp;Mikhail I. Yagofarov,&nbsp;Andrey A. Sokolov,&nbsp;Airat A. Notfullin,&nbsp;Boris N. Solomonov","doi":"10.1016/j.jct.2024.107408","DOIUrl":"10.1016/j.jct.2024.107408","url":null,"abstract":"<div><div>The experimental data on the phase transition enthalpies and heat capacities of numerous polyphenols, polyanilines and aminophenols in the condensed and ideal gas state were analyzed to obtain the reliable values at 298.15 K. For this purpose, we combined experimental data on the crystal, liquid, and ideal gas heat capacities and fusion, sublimation and vaporization enthalpies. Significant part of these data, including the ideal gas heat capacities of 16 molecules, vapor pressures and vaporization enthalpies of 1,3-diaminobenzene and 1,6-dihydroxynaphthalene, were obtained in this work. A modified approach for the estimation of the temperature dependence of vaporization enthalpies of polyphenols, polyanilines and aminophenols showing performance competitive with the experimental one was proposed based on the analysis performed.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107408"},"PeriodicalIF":2.2,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142533618","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 letrozole in eight pure and five mixed solvents: Measurement, thermodynamic and molecular simulation analysis","authors":"Yaxin Yi ,&nbsp;Yue Xu ,&nbsp;Min Wei,&nbsp;Zhiruo Li,&nbsp;Yini Wang,&nbsp;Xijian Liu,&nbsp;Lijuan Zhang,&nbsp;Haikuan Yuan,&nbsp;Jie Lu","doi":"10.1016/j.jct.2024.107409","DOIUrl":"10.1016/j.jct.2024.107409","url":null,"abstract":"<div><div>In this work, the solubility of letrozole within eight single and five binary solvents was first systematically investigated at 283.15 K to 323.15 K via the gravimetric method. Subsequently, four thermodynamics formulas including modified Apelblat, <em>λh</em>, GSM and Jouyban-Acree were utilized to link the experimental outcomes of letrozole, all models achieved the good fitting performance and the <em>ARD</em>% was less than 2 %. The dissolvability of letrozole in chosen solvents exhibited a positive correlation with temperature, and co-solvency was observed in such mixed solvent systems as ethyl acetate + 1-propanol, and acetonitrile + 1-propanol. Furthermore, the sites of hydrogen bonding donor and acceptor of letrozole and solvents were analyzed through the molecular electrostatic potential surfaces (MEPs). Then solvent effect, solvation free energy and radial distribution function (RDF) analysis gained via molecular simulation were utilized to illuminate experimental phenomena, the outcomes manifested the polarity, cohesive energy density and other properties of solvents along with both solvent–solvent and solute–solvent interactions contributed differently to the dissolution processes. In the end, the apparent thermodynamic identities concerning letrozole within chosen solvent systems were computed under the van’t Hoff and Gibbs formulas, and outcomes showed that dissolution concerning letrozole was a procedure of endothermic and entropy mainly driven.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107409"},"PeriodicalIF":2.2,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142533617","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":"Molecular interaction studies of Gamma-aminobutyric acid (GABA) in an aqueous medium at various temperatures: A comprehensive analysis using volumetric, thermoacoustic and DFT methods","authors":"Ramesh Gandikota ,&nbsp;T. Vishwam","doi":"10.1016/j.jct.2024.107404","DOIUrl":"10.1016/j.jct.2024.107404","url":null,"abstract":"<div><div>The interaction of Gamma-aminobutyric acid (GABA) in an aqueous medium at various concentrations (0.101–1.086) mol·kg⁻¹ as a function of temperature is being studied using volumetric, viscosity and acoustic analysis. The calculation of apparent molar volume (<span><math><mrow><msub><mi>V</mi><mi>Φ</mi></msub></mrow></math></span>), partial molar volume (<span><math><mrow><msubsup><mi>V</mi><mrow><mi>∅</mi></mrow><mi>o</mi></msubsup></mrow></math></span>), apparent molar isentropic compression (<span><math><mrow><msub><mi>K</mi><mi>ϕ</mi></msub></mrow></math></span>) and partial molar isentropic compression (<span><math><mrow><msubsup><mi>K</mi><mrow><mi>ϕ</mi></mrow><mn>0</mn></msubsup></mrow></math></span>) of GABA in an aqueous medium has been done by measuring the densities and speed of the sound in the temperature range of 298.15–323.15 K. The thermo-acoustic parameters like adiabatic compressibility (<span><math><mrow><msub><mi>β</mi><mi>s</mi></msub></mrow></math></span>), acoustic impedance (<span><math><mrow><mi>Z</mi></mrow></math></span>), intermolecular free length (<span><math><mrow><msub><mi>L</mi><mi>f</mi></msub></mrow></math></span>), relative association (<span><math><mrow><mi>RA</mi></mrow></math></span>), relaxation time (<span><math><mrow><mi>τ</mi></mrow></math></span>), internal pressure (<span><math><mrow><msub><mi>π</mi><mi>i</mi></msub></mrow></math></span>), enthalpy (<span><math><mrow><mi>Δ</mi><mi>H</mi></mrow></math></span>), Gibbs free energy (<span><math><mrow><mi>Δ</mi><mi>G</mi></mrow></math></span>), and change in entropy (<span><math><mrow><mi>Δ</mi><mi>S</mi></mrow></math></span>) are also computed. The strength of the hydrogen bond interaction of GABA in an aqueous medium and its dipole moment are calculated using single-point energy calculations. These calculations employ IEFPCM and PCM solvation models using DFT/B3LYP and MP2 methods with the 6-311G++ (d, p) basis set. The outcomes are interpreted in terms of hydrogen bond interactions that exist in the mixture.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107404"},"PeriodicalIF":2.2,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142533109","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":"Enthalpy increment of PbBi12O19(s) and ϕ-Pb5Bi8O17(s) by drop calorimetry","authors":"Chinmay Routray ,&nbsp;C.V. Vishnu Vardhan ,&nbsp;T. Muthu Ambika ,&nbsp;Arun Kumar Panda ,&nbsp;R. Mythili ,&nbsp;Rajesh Ganesan","doi":"10.1016/j.jct.2024.107403","DOIUrl":"10.1016/j.jct.2024.107403","url":null,"abstract":"<div><div>Enthalpy increments of PbBi₁₂O₁₉(s) and ϕ-Pb₅Bi₈O₁₇(s) were measured by drop calorimetry in the temperature range 463–895 K and 475–757 K, respectively. A Python-based computer program implementing the Shomate method was coded to fit the experimental data. The expressions for enthalpy increment of PbBi₁₂O₁₉(s) and ϕ-Pb₅Bi₈O₁₇(s) as a function of temperature are:</div><div><span><math><mrow><msubsup><mi>H</mi><mrow><mi>T</mi></mrow><mn>0</mn></msubsup><mspace></mspace><mo>-</mo><mspace></mspace><msubsup><mi>H</mi><mrow><mn>298</mn></mrow><mn>0</mn></msubsup></mrow></math></span> &lt; PbBi₁₂O₁₉&gt; (J/mol) = <span><math><mrow><mn>180.994</mn><mo>×</mo><mi>T</mi><mo>+</mo><mn>4939.217</mn><mo>×</mo><mspace></mspace><msup><mrow><mn>10</mn></mrow><mrow><mo>-</mo><mn>4</mn></mrow></msup><mo>×</mo><msup><mrow><mi>T</mi></mrow><mn>2</mn></msup><mo>-</mo><mn>1746.59</mn><mo>×</mo><mspace></mspace><msup><mrow><mn>10</mn></mrow><mn>4</mn></msup><mo>×</mo><mspace></mspace><msup><mrow><mi>T</mi></mrow><mrow><mo>-</mo><mn>1</mn></mrow></msup><mo>-</mo><mn>39289</mn></mrow></math></span> (T: 463 – 895 K)</div><div><span><math><mrow><msubsup><mi>H</mi><mrow><mi>T</mi></mrow><mn>0</mn></msubsup><mspace></mspace><mo>-</mo><mspace></mspace><msubsup><mi>H</mi><mrow><mn>298</mn></mrow><mn>0</mn></msubsup></mrow></math></span> &lt; ϕ-Pb₅Bi₈O₁₇&gt; (J/mol) = <span><math><mrow><mn>792.256</mn><mo>×</mo><mi>T</mi><mo>-</mo><mn>65.626</mn><mo>×</mo><mspace></mspace><msup><mrow><mn>10</mn></mrow><mrow><mo>-</mo><mn>4</mn></mrow></msup><mo>×</mo><msup><mrow><mi>T</mi></mrow><mn>2</mn></msup><mo>+</mo><mn>1638.68</mn><mo>×</mo><msup><mrow><mn>10</mn></mrow><mn>4</mn></msup><mo>×</mo><msup><mrow><mi>T</mi></mrow><mrow><mo>-</mo><mn>1</mn></mrow></msup><mo>-</mo><mn>290589</mn></mrow></math></span> (T: 475 – 757 K)</div><div>Entropies and Gibbs energy functions were also derived from the enthalpy increment data.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107403"},"PeriodicalIF":2.2,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142533110","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":"Physicochemical investigations on molecular interactions of adenine with aqueous D-glucose/D-maltose solvent media at varying temperatures and compositions","authors":"Asha Sharmhal ,&nbsp;Richu ,&nbsp;Himani Singh ,&nbsp;Praveen Kumar Sharma ,&nbsp;Ashwani Kumar ,&nbsp;Ashish Kumar","doi":"10.1016/j.jct.2024.107399","DOIUrl":"10.1016/j.jct.2024.107399","url":null,"abstract":"<div><div>Adenine derivatives are used in pharmaceuticals, and carbohydrates like D-maltose and D-glucose which are often used as excipients or stabilizers in drug formulations. Studying their interactions can help in optimizing drug formulations for stability and effectiveness. Further, understanding their interactions, provide insights into flavor development, food stability, and potential applications in food technology. In this regard, we have analysed the physicochemical properties of adenine in aqueous saccharide solvent media which can contribute to various fields, including biochemistry, pharmaceuticals, catalysis, and material science, with use for both basic research and practical applications. So, in this research work, physicochemical properties of adenine have been investigated in aqueous and mixed aqueous (0.05, 0.10 and 0.15) mol kg⁻¹ D-glucose/D-maltose solvent media at discrete temperatures (293.15–313.15) K and experimental pressure (0.1 MPa). The experimentally determined physical properties such as density, velocity of sound, and viscosity have been utilized for the estimation of several parameters such as apparent molar volume (<em>V_ϕ</em>), limiting apparent molar volume (<em>V</em>⁰<em>_ϕ</em>), hydration number (<em>n_H</em>), limiting apparent molar expansivity (<em>E</em>⁰<em>_ϕ</em>), Hepler’s constant (<em>∂E</em>⁰<em>_ϕ</em>/<em>∂T</em>)<em>_P</em>, apparent molar isentropic compression (<em>K_ϕ,s</em>), limiting apparent molar isentropic compression (<em>K</em>⁰<em>_ϕ,s</em>), viscosity <em>B</em>-coefficients, transfer parameters and thermodynamic parameters of viscous flow (Δ<em>μ</em>⁰₁, Δ<em>μ</em>⁰₂, <em>T</em>Δ<em>S</em>⁰₂ and Δ<em>H</em>⁰₂). Further, the Co-sphere overlap model has been employed for the analysis of varied probable interactions operating in the prepared systems. The obtained results signify that in all solution systems, the solute–solvent interactions are advancing with rising temperature and concentrations of saccharides. Also, the structure breaking tendency of adenine has been investigated via inference of Hepler’s constant data and positive values of <em>dB</em>/<em>dT</em> data for all the investigated systems. Moreover, the deduced apparent specific volume data evidently specify that adenine has sweet taste in water and different concentrations of chosen saccharides.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"201 ","pages":"Article 107399"},"PeriodicalIF":2.2,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142533615","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}