Journal of Chemical Thermodynamics最新文献

{"title":"Thermodynamic properties of indoline and benzoxazine based spiropyrans studied by Knudsen effusion mass spectrometry","authors":"N.A. Spiridonova ,&nbsp;M.O. Pochkin ,&nbsp;A.M. Dunaev ,&nbsp;V.B. Motalov ,&nbsp;L.S. Kudin ,&nbsp;A.D. Pugachev ,&nbsp;E.Yu. Tyunina ,&nbsp;B.S. Lukyanov","doi":"10.1016/j.jct.2023.107234","DOIUrl":"10.1016/j.jct.2023.107234","url":null,"abstract":"<div><p>An approach including thermal analysis and Knudsen effusion mass spectrometry was used to investigate the thermal stability range and the thermodynamic properties of sublimation for four indoline and benzoxazine based spiropyrans: 1,3,3-trimethyl-6′- (<em>tert</em>-butyl) −8′-formyl-spiro [indoline-2,2′-2<em>H</em>-chromene] (<strong><em>1</em></strong>), 1,3,3,8′-tetramethyl-6′-formyl-spiro [indoline-2,2′-2<em>H</em>-chromene] (<strong><em>4</em></strong>), 1,3,3-trimethyl-8′-methoxy-6′-formyl-spiro [indoline-2,2′-2<em>H</em>-chromene] (<strong><em>7</em></strong>), and 3-methyl-6′-methoxy-8′-formyl-spiro [1,3-benzoxazin-4-one-2,2′-2<em>H</em>-chromene] (<strong><em>9</em></strong>). The melting and decomposition temperatures as well as the melting enthalpies were obtained by thermal analysis. The electron ionization mass spectra as well as the ionization efficiency curves were measured. Schemes of the formation of the main ions in the mass spectra were suggested. The temperature dependencies of vapor pressures were used to obtain the sublimation enthalpies. All data were obtained for the first time.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2023-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139022358","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 calculation of densities and viscosities of PEC7 and PEC9 using molecular dynamics simulation","authors":"Yanjun Sun ,&nbsp;Haiqi Zheng ,&nbsp;Shibiao Wang ,&nbsp;Xiaopo Wang ,&nbsp;Bin Xiao ,&nbsp;Jiantao Xia","doi":"10.1016/j.jct.2023.107235","DOIUrl":"10.1016/j.jct.2023.107235","url":null,"abstract":"<div><p>To better understand the lubrication characteristics of refrigeration-compressor mechanical moving parts, the thermophysical properties of lubricants in a wide operating range of pressure should be well known, especially viscosity and density. However, the experimental data are always limited, particularly for higher pressures where experiments are difficult to implement. To obtain viscosity and density of lubricants in extreme pressures using a more cost-effective method, the densities and viscosities of pentaerythritol tetraheptanoate (PEC7) and pentaerythritol tetranonanoate (PEC9) were calculated using molecular dynamics (MD) simulations at the temperature range from 263.15 to 343.15 K and pressure range from 0.1 to 1.0 GPa. Compared to the experimental data at low pressures, the maximum relative deviations for density simulations of PEC7 and PEC9 are respectively 0.65 % and 0.70 %. The maximum relative deviations for viscosity simulations of PEC7 and PEC9 are respectively 18.9 % and 5.82 %. MD simulations combined with COMPASS forcefield can successfully calculate the densities and viscosities of pentaerythritol esters.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2023-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139025623","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 ‘The thermodynamics of the van der Waals dimer and trimer formation in gaseous carbon dioxide and methane and their heterodimers with dinitrogen’ [J. Chem. Thermodyn. (2022) 106818 JCT-D-21-000607]","authors":"Arthur M. Halpern","doi":"10.1016/j.jct.2023.107226","DOIUrl":"https://doi.org/10.1016/j.jct.2023.107226","url":null,"abstract":"","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2023-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0021961423002239/pdfft?md5=5215155d470872199f499d87b7fed09f&pid=1-s2.0-S0021961423002239-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138821933","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":"Exploring the Conductivity, Solubility, and thermodynamic properties of sulfonated waste styrofoam through experimental and theoretical studies","authors":"Vennila Srinivasan ,&nbsp;Sumalatha Vasam ,&nbsp;Sankar Govindarajan","doi":"10.1016/j.jct.2023.107232","DOIUrl":"10.1016/j.jct.2023.107232","url":null,"abstract":"<div><p><span>In this work, sulfonated WPS (SWPS) was synthesized using concentrated sulfuric acid (Con. H</span>₂SO₄) at various concentrations (0.01–0.05 <span>mol.dm</span><svg><path></path></svg>⁻³<span>) and temperatures (313 K, 333 K, and 353 K) and the structure was confirmed by various analytical techniques. The degree of sulfonation (DS) values was determined using cation exchange capacity (CEC), </span>¹H NMR, and UV–visible spectroscopy, and to investigate the influence of temperature and various concentration of H₂SO₄ during the sulfonation reaction. The conductivity of the SWPS was calculated and found to range from 0.23 × 10⁻⁶ <span>S.cm</span><svg><path></path></svg>⁻¹ to 40.2 × 10⁻⁶ <span>S.cm</span><svg><path></path></svg>⁻¹<span><span>. The theoretical solubility parameters of SWPS were determined and compared with experimental values. Using Frenkel-Erying equation, Thermodynamic parameters of SWPS was calculated and also evaluated the correlation between the </span>intrinsic viscosity<span> (η) and viscous flow<span> activation free energy (ΔG</span></span></span>_v). Our findings contribute to a better understanding of the sulfonation reaction of WPS and the potential applications of SWPS as a functional material.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2023-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138716399","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":"2,3-Dichloropyridine solubility in 14 pure solvents: Determination, correlation, Hansen solubility parameter, solvent effect and thermodynamic analysis","authors":"Fanfan Li ,&nbsp;Yulu Chen ,&nbsp;Yanxun Li ,&nbsp;Yameng Wan ,&nbsp;Xiaoqiang Gao ,&nbsp;Jian Xiao ,&nbsp;Shuxiu Ma ,&nbsp;Yi Yu","doi":"10.1016/j.jct.2023.107229","DOIUrl":"https://doi.org/10.1016/j.jct.2023.107229","url":null,"abstract":"<div><p>The solid–liquid equilibrium data of 2,3-dichloropyridine(23DCP) in 14 pure solvents were measured making use of the laser dynamic monitoring at 278.15/283.15/288.15 K − 313.15 K with 0.1 MPa. The findings of this study showed that the solubility increase of 23DCP in 14 pure solvents had a positive relation with temperature, and the solubility order was 1,4-dioxane &gt; dichloromethane &gt; n-butyl acetate &gt; ethyl acetate &gt; methyl acetate &gt; acetonitrile &gt; n-butanol &gt; isobutyl alcohol &gt; n-propanol &gt; isopropanol &gt; ethanol &gt; cyclohexane &gt; methanol &gt; n-hexane. The solubility data of 23DCP was operated by seven models (Van't Hoff, modified Apelblat, λh, Yaws, NRTL, NRTL-SAC, Wilson) to correlate. And the average ARD values were 1.684 %,1.058 %, 1.031 %, 0.905 %, 0.937 %, 1.012 %, 2.062 % and the average 10³RMSD values were 1.978, 1.396, 1.542, 1.221, 1.758, 1.658 and 1.883, respectively. In addition, Hansen solubility parameters were well evaluated to appraise the miscibility of 23DCP in 14 pure solvents. And the interactions between molecules were studied by means of molecular electrostatic potential surface, Hirshfeld surface analysis and density functional theory calculation. Finally, according to Van't Hoff equation, Δ_sol<em>G</em>°, Δ_sol<em>H</em>° and Δ_sol<em>S</em>° of 23DCP in 14 pure solvents were got. Δ_sol<em>H</em>° and Δ_sol<em>S</em>° were bigger than zero, representing that this was a dissolution process of endothermic and entropy increase.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2023-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138739365","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 “Equilibrium state thermodynamic properties of rare gas dimers and trimers obtained from equations of state and statistical thermodynamics: Application to neon, argon, krypton and xenon” [J. Chem. Thermodyn. (2021) 106558/JCT-D-135]","authors":"Arthur M. Halpern","doi":"10.1016/j.jct.2023.107225","DOIUrl":"10.1016/j.jct.2023.107225","url":null,"abstract":"","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2023-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0021961423002227/pdfft?md5=57aeae7221b4b6c1f922540fed68ece2&pid=1-s2.0-S0021961423002227-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138716485","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":"Comprehensive solubility study and inter-molecular interactions on fenbendazole dissolved in some aqueous aprotic and protic co-solvent solutions","authors":"Fulin Mao ,&nbsp;Weizhong Shi ,&nbsp;Hongkun Zhao ,&nbsp;Wanxin Li ,&nbsp;Abolghasem Jouyban ,&nbsp;William E. Acree Jr","doi":"10.1016/j.jct.2023.107231","DOIUrl":"10.1016/j.jct.2023.107231","url":null,"abstract":"<div><p><span>The isothermal shake-flask saturation method was used to experimentally determine the mole-fraction solubility of fenbendazole in three aqueous co-solvent blends of 1,4-dioxane/acetone/NMP encompassing the range of 283.15 to 328.15 K. The solubility of fenbendazole in various blended solvents ranks NMP + water (4.852 × 10</span>⁻²) &gt; 1,4-dioxane + water (14.81 × 10⁻⁴<span>) &gt; acetone + water (2.285 × 10</span>⁻⁴) with composition of 1,4-dioxane (acetone or NMP) of 1 at 298.15 K. The solubility data rises monotonically with 1,4-dioxane/acetone/NMP concentration at the same temperature. X-ray power diffraction images show that no solvate production or crystal transition appeared throughout the studies. The solubility to solvent composition and temperature was satisfactorily associated by the modified van't Hoff-Jouyban-Acree, quantitative structure–property relationship, and Jouyban-Acree models with relative average deviations of no higher than 7.05 % and root-mean-square deviation of no higher than 1.225 × 10⁻³. In addition, the 1,4-dioxane/acetone/NMP + water blends studied in this paper and the methanol/ethanol/EG/DMF + water blends previously reported both used the extended Hildebrand solubility approach to quantitatively describe the solubility behavior at 298.15 K. The average relative deviations were kept under 4.06 % on both cases. As stated by the examination of the linear solvation energy relationship, the solubility parameter and dipolarity-polarizability of solutions have a significant influence on the solubility variation. The effective method of inverse Kirkwood-Buff integrals was used to investigate the preferred solvation of fenbendazole at 298.15 K. In blends with intermediate and rich ethanol/DMF/1,4-dioxane/acetone/NMP composition areas, the preferred solvation parameters of ethanol/DMF/1,4-dioxane/acetone/NMP displayed positive values, indicating the preferential solvation of fenbendazole by the co-solvents. Thermodynamic examination of the entropy-enthalpy compensation and dissolution parameters for fenbendazole dissolving in blends led to the identification of an enthalpy and/or entropy-driven mechanism as well as an endothermic process. Moreover, the average local ionization energy and electrostatic potential of molecular surface were utilized as effective instruments to demonstrate the microscopic electrostatic properties of acidity and basicity, respectively. The fenbendazole molecule's groups of –N<img> in the five-membered ring and –NH in the straight chain serve as the main targets for electrophilic and nucleophilic assault. The weak interactions between fenbendazole and several solvents were shown using an independent gradient model based on Hirshfeld partition analysis.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2023-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138715957","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 measurements, correlation, and thermodynamic characterization of 4-guanidinobenzoic acid hydrochloride in pure and binary solvents from 294.55 K to 333.65 K","authors":"Bowen Zhang,&nbsp;Qiang Huang,&nbsp;Kang Peng,&nbsp;Chunlan Ban,&nbsp;Ziyang Zhou,&nbsp;Jinghui Liu,&nbsp;Guopeng Shen","doi":"10.1016/j.jct.2023.107230","DOIUrl":"10.1016/j.jct.2023.107230","url":null,"abstract":"<div><p><span>The solubility of 4-guanidinobenzoic acid hydrochloride (4-GABCL) in pure solvents (H</span>₂O, methanol, ethanol, n-propanol, isopropanol, 1-butanol, and 1-pentanol) and two binary solvents (H₂O + ethanol/isopropanol) were determined by the dynamic saturation method in the temperature range of 294.55 K–333.65 K under atmospheric pressure. From the measurement results, it could be observed that the solubility of 4-GABCL in both pure and binary solvents all increased with increasing temperature. The solubility order of 4-GABCL in pure solvents was ranked as follows: methanol &gt; H₂<span><span>O &gt; n-propanol &gt; ethanol &gt; n-butanol &gt; isopropanol &gt; n-pentanol. The solubility of 4-GABCL in binary solvents tended to increase and then decrease with increasing molar fractions of ethanol and isopropanol, and the solubility of the solute in the binary solvents was greater than that of each in the monosolvents. In addition, Ideal model, Apelblat model, λh model, Wilson model, and NRTL model had been used to correlate the solubility of 4-GABCL in pure and binary solvents. Correlated effects show that the Wilson model gives the best correlation. The influence of solvents on the solubility of 4-GABCL was further studied by KAT-LSER model. The results showed that the solubility was mainly affected by the </span>polarizability and the self-viscosity of the solvent.The mixing and dissolution thermodynamic properties of 4-GABCL in all experimental solvents had been calculated and analyzed by using the Wilson equation and solvent data. It was determined that the mixing and dissolution of 4-GABCL were spontaneous, endothermic and entropy-driven in the study systems. Besides, the solubility order of the pure solvent is consistent with the dissolution entropy at a temperature of 318.15 k.</span></p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2023-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138686736","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":"Equilibrium solubilities, model analysis, solvent effect, molecular dynamic simulation, and thermodynamic properties of itopride hydrochloride in eleven organic pure solvents at different temperatures","authors":"Yuan Gao,&nbsp;Yuanhuai Luan,&nbsp;Mingjie Ren,&nbsp;Zidan Cao,&nbsp;Yu Li,&nbsp;Tao Li,&nbsp;Baozeng Ren","doi":"10.1016/j.jct.2023.107224","DOIUrl":"10.1016/j.jct.2023.107224","url":null,"abstract":"<div><p>Itopride hydrochloride is a novel prokinetic drug used to relieve gastrointestinal diseases. In this paper, the equilibrium solubility of itopride hydrochloride in selected eleven pure solvents (methanol, ethanol, 1-propanol, 2-methoxyethanol, 2-ethoxyethanol, 2-propoxyethanol, acetonitrile, N-methyl-2-pyrrolidone, N, N-dimethylformamide, N, N-dimethylacetamide, dimethyl sulfoxide) was determined by the laser monitoring technique at temperatures ranging from 278.15 K to 323.15 K and pressures of 101.3 kPa. The experimental results showed that the equilibrium solubility of itopride hydrochloride in the selected pure solvents were all positively correlated with temperature and the order of equilibrium solubility at 298.15 K was: dimethyl sulfoxide (28.06)＞methanol (16.63)＞2-methoxyethanol (12.04)＞N-methyl-2-pyrrolidone (8.020)＞N,N-dimethylformamide (5.117)＞N,N-dimethylacetamide(3.576)＞2-ethoxyethanol (1.463)＞ethanol (0.9341)＞2-propoxyethanol (0.4850)＞1-propanol (0.2504)＞acetonitrile (0.1887). In addition, we used the λh model, modified Apelblat model, NRTL model and van't Hoff model to correlate the experimental data of the equilibrium solubility of itopride hydrochloride. Comparing the ARD and RMSD fitted by the four models, it was found that the NRTL model fitted the best, with the 100ARD value less than 5, and the mean values of 100ARD and 10⁴RMSD were 2.15 and 1.61, respectively. Therefore, the NRTL model is more suitable for the correlation of equilibrium solubility data in this experiment. Furthermore, we analyzed the impact of different solvent properties on the equilibrium solubility of itopride hydrochloride, the molecular dynamics simulation was carried out and the interaction between solute and solvent molecules was analyzed by means of radial distribution functions (RDF). Finally, the apparent thermodynamic properties (Δ_dis<em>G</em>°, Δ_dis<em>H</em>°, Δ_dis<em>S</em>°) of the phase equilibrium process of itopride hydrochloride in eleven organic pure solvents were analyzed by using the van't Hoff equation. The results of the analysis showed that it is entropically increasing and heat absorbing during the dissolution process of itopride hydrochloride.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138580178","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":"Speciation studies of a bisphosphonate drug. New thermodynamic insights of sodium alendronate with Ca2+ and Mg2+ in NaCl aqueous solution (0.10 ≤ I/mol kg−1 ≤ 1.02)","authors":"Kavosh Majlesi ,&nbsp;Concetta De Stefano ,&nbsp;Francesco Crea ,&nbsp;Clemente Bretti","doi":"10.1016/j.jct.2023.107227","DOIUrl":"10.1016/j.jct.2023.107227","url":null,"abstract":"<div><p>The thermodynamics of interaction of a second-generation bisphosphonate drug, 4-amino-1-hydroxy-1-phosphonobutyl phosphonic acid mono sodium (sodium alendronate) with H⁺, Ca²⁺ and Mg²⁺ has been investigated. The protonation constants were determined in NaCl and (C₂H₅)₄NI aqueous solutions at different ionic strengths (0.10 ≤ <em>I</em>/mol kg⁻¹(H₂O) ≤ 1.02) and temperatures (288.15 ≤ <em>T</em>/K ≤ 310.15) by using the ISE-[H⁺] potentiometry. The differences of the log <em>K</em>_i^H in the two ionic media were interpreted in terms of activity coefficient variations and formation of Na⁺ weak complexes. The interactions with Mg²⁺ and Ca²⁺ were studied in NaCl_(aq) (0.10 ≤ <em>I</em>/ mol kg⁻¹ (H₂O) ≤ 1.02) and <em>T</em> = 298.15 K. Two different speciation models were obtained; Ca²⁺: CaH₂L, CaHL, CaL. Mg²⁺: MgH₃L, MgH₂L, MgHL, MgL. The dependence of the thermodynamic parameters on the ionic strength and temperature was modelled by means of the Specific Ion Interaction Theory (SIT) and a modified Debye-Hückel equation including a term for the dependence on <em>T</em>/K. The first two protonation equilibria are exothermic, and the reactions are not favoured by an increase of the temperature whilst the last two are endothermic. The entropic contribution resulted to be the driving force of the reactions. The sequestering ability of alendronate towards the two metal cations was quantified by means of the pL_0.5 parameter calculated at different pHs and ionic strengths. It resulted that alendronate has a higher sequestration toward Mg²⁺ with respect to Ca²⁺. A simulation of the alendronate behaviour in human blood plasma was carried out.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138580179","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}