Pub Date : 2025-12-13DOI: 10.1016/j.jct.2025.107619
Aldo N. Fuentes , José D. Arriagada , Yecid P. Jiménez , Jesús M. Casas , Francisca J. Justel
{"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 , José D. Arriagada , Yecid P. Jiménez , Jesús M. Casas , 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":"2025-12-13","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}
Pub Date : 2025-12-06DOI: 10.1016/j.jct.2025.107620
Jing Xia, Zhigao Sun
Hydrate inhibitors can effectively prevent hydrate blockage in pipelines. Thermodynamic inhibitors suppress hydrate formation by altering hydrate phase equilibrium conditions. This paper primarily investigates the influence of 1,2,4-Triazole aqueous solutions at different concentrations on carbon dioxide hydrate dissociation conditions by the graphical method. 1,2,4-triazole can enhance hydrate formation pressure. With higher concentrations of 1,2,4-triazole, it has a stronger inhibitory influence on carbon dioxide hydrates. Compared to methanol and ethylene glycol, 1,2,4-triazole exhibits lower toxicity and better biodegradability, making it an environmentally friendly hydrate thermodynamic inhibitor. The nitrogen atoms in the molecular structure of 1,2,4-triazole possess polarity, enabling them to form strong hydrogen bond. This enhances competition for water molecules, decreasing the water for hydrate formation and consequently inhibiting hydrate nucleation.
{"title":"1,2,4-triazole as a new thermodynamic inhibitor of CO2 hydrate","authors":"Jing Xia, Zhigao Sun","doi":"10.1016/j.jct.2025.107620","DOIUrl":"10.1016/j.jct.2025.107620","url":null,"abstract":"<div><div>Hydrate inhibitors can effectively prevent hydrate blockage in pipelines. Thermodynamic inhibitors suppress hydrate formation by altering hydrate phase equilibrium conditions. This paper primarily investigates the influence of 1,2,4-Triazole aqueous solutions at different concentrations on carbon dioxide hydrate dissociation conditions by the graphical method. 1,2,4-triazole can enhance hydrate formation pressure. With higher concentrations of 1,2,4-triazole, it has a stronger inhibitory influence on carbon dioxide hydrates. Compared to methanol and ethylene glycol, 1,2,4-triazole exhibits lower toxicity and better biodegradability, making it an environmentally friendly hydrate thermodynamic inhibitor. The nitrogen atoms in the molecular structure of 1,2,4-triazole possess polarity, enabling them to form strong hydrogen bond. This enhances competition for water molecules, decreasing the water for hydrate formation and consequently inhibiting hydrate nucleation.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"214 ","pages":"Article 107620"},"PeriodicalIF":2.2,"publicationDate":"2025-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145749202","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}
Pub Date : 2025-12-03DOI: 10.1016/j.jct.2025.107616
Anil Kumar Nain , Soumya , Ariel Hernández
Thermophysical properties and FTIR spectra of N-methylformamide (NMF) + polyethylene glycols (PEG) mixtures are investigated to explore the prevailing molecular interactions therein. For this purpose, the measurements of the densities, ρ and speeds of sound, c of NMF + PEG 200, PEG 300 and PEG 400 binary mixtures were carried out across the entire range of composition at temperatures, T/K = (293.15–323.15) and pressure, p = 100 kPa. The measured ρ and c data were correlated using the Jouyban-Acree model to investigate their composition and temperature dependence. The excess properties, viz., 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.
{"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 , Soumya , 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":"2025-12-03","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}
Pub Date : 2025-12-01DOI: 10.1016/j.jct.2025.107618
Chen Jin , Lei Xu , Bowen Shan , Xueguo Liu , Zhaoyan Li , Tao Li , Yu Li , Lingbo Qu , Baozeng Ren
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 (Ebind) 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 (ΔsolH°), the apparent standard molar Gibbs energy (ΔsolG°), and the apparent standard molar entropy change (ΔsolS°).
{"title":"Solubility behavior of Medroxyprogesterone Acetate in 14 pure solvents revealed by experiments and molecular simulations","authors":"Chen Jin , Lei Xu , Bowen Shan , Xueguo Liu , Zhaoyan Li , Tao Li , Yu Li , Lingbo Qu , 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<sub>bind</sub>) 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<sub>sol</sub>H°), the apparent standard molar Gibbs energy (Δ<sub>sol</sub>G°), and the apparent standard molar entropy change (Δ<sub>sol</sub>S°).</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"214 ","pages":"Article 107618"},"PeriodicalIF":2.2,"publicationDate":"2025-12-01","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}
Pub Date : 2025-11-29DOI: 10.1016/j.jct.2025.107617
Daisuke Kodama , Mitsuhiro Kanakubo
This Comment addresses the paper by Al-Barghouti et al. (J. Chem. Thermodyn., 2024), which reports a “new” method for determining the gas solubility in nonvolatile solvents. By carefully examining the analytical framework and apparatus design, we show that their formulation is mathematically identical to that of the method originally developed by Kato et al. (J. Japan Petroleum Institute, 1992). A step-by-step derivation and variable mapping are provided to demonstrate their equivalence. While acknowledging the validity of their experimental data, this Comment clarifies the true origin of the methodology and aims to ensure that the pioneering contribution of the late Professor Kato is properly recognized.
{"title":"Comment on “A new method to combine high-pressure vapor–liquid equilibrium and thermophysical property measurements for low-volatility liquids and a gas” by Al-Barghouti et al., J. Chem. Thermodyn. 192 (2024) 107246","authors":"Daisuke Kodama , Mitsuhiro Kanakubo","doi":"10.1016/j.jct.2025.107617","DOIUrl":"10.1016/j.jct.2025.107617","url":null,"abstract":"<div><div>This Comment addresses the paper by Al-Barghouti et al. (<em>J. Chem. Thermodyn</em>., 2024), which reports a “new” method for determining the gas solubility in nonvolatile solvents. By carefully examining the analytical framework and apparatus design, we show that their formulation is mathematically identical to that of the method originally developed by Kato et al. (<em>J. Japan Petroleum Institute</em>, 1992). A step-by-step derivation and variable mapping are provided to demonstrate their equivalence. While acknowledging the validity of their experimental data, this Comment clarifies the true origin of the methodology and aims to ensure that the pioneering contribution of the late Professor Kato is properly recognized.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"214 ","pages":"Article 107617"},"PeriodicalIF":2.2,"publicationDate":"2025-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145797356","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}
Pub Date : 2025-11-25DOI: 10.1016/j.jct.2025.107614
Anisa Malik, John O. Bamikole, Caleb Narasigadu
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.
{"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, John O. Bamikole, 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":"2025-11-25","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}
Three vertical sections, X(LiNO3)/X(NaNO3) = 3/2; X(LiNO3) = 0.15 and X(NaNO3)/X(TlNO3) = 1/9 of the LiNO3 + NaNO3 + TlNO3 ternary system have been investigated using simultaneous direct and differential thermal analysis (STA/DTA) and differential scanning calorimetry (DSC) techniques. A thermodynamic optimization was carried out, considering reliable experimental data from the literature and the present work. The calculated vertical sections agreed well with the experimental results.
Two invariant reactions involving the liquid phase were found: a ternary eutectic and a U-type reactions at (384 ± 1) K and (418 ± 1) K, respectively. The melting enthalpy of the ternary eutectic mixture was found to be (85 ± 4) kJ/kg. Revised values of the phase change properties (temperature and enthalpy) of pure TlNO3 were proposed.
{"title":"Phase diagram of the isobaric ternary LiNO3 + NaNO3 + TlNO3 system","authors":"Belgacem Assel , David Boa , Hmida Zamali , Dalila Hellali","doi":"10.1016/j.jct.2025.107613","DOIUrl":"10.1016/j.jct.2025.107613","url":null,"abstract":"<div><div>Three vertical sections, <em>X</em>(LiNO<sub>3</sub>)/<em>X</em>(NaNO<sub>3</sub>) = 3/2; <em>X</em>(LiNO<sub>3</sub>) = 0.15<span><math><mo>,</mo></math></span> and <em>X</em>(NaNO<sub>3</sub>)/<em>X</em>(TlNO<sub>3</sub>) = 1/9 of the LiNO<sub>3</sub> + NaNO<sub>3</sub> + TlNO<sub>3</sub> ternary system have been investigated using simultaneous direct and differential thermal analysis (STA/DTA) and differential scanning calorimetry (DSC) techniques. A thermodynamic optimization was carried out, considering reliable experimental data from the literature and the present work. The calculated vertical sections agreed well with the experimental results.</div><div>Two invariant reactions involving the liquid phase were found: a ternary eutectic and a U-type reactions at (384 ± 1) K and (418 ± 1) K, respectively. The melting enthalpy of the ternary eutectic mixture was found to be (85 ± 4) kJ/kg. Revised values of the phase change properties (temperature and enthalpy) of pure TlNO<sub>3</sub> were proposed.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"214 ","pages":"Article 107613"},"PeriodicalIF":2.2,"publicationDate":"2025-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145600526","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}
In this study, activity coefficients at infinite dilution () 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 (p = 101.2 kPa). The obtained data were used to compute the partial molar excess enthalpies (), entropies () and Gibbs free energies () 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 data were used to calculate the selectivity () and capacity () 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 and were compared with those of other green solvents reported in the literature for mixtures such as n-hexane/thiophene or pyridine, n-heptane/toluene or ethanol, and cyclohexane/ethanol. Cyrene demonstrated promising performance as a green solvent for industrial separation processes, as supported by its favourable and in these binary mixtures.
{"title":"Separation of binary mixtures with the Cyrene solvent: Experimental activity coefficients at infinite dilutions","authors":"Malusi Danisa , Peterson T. Ngema , Suresh Ramsuroop , Kaniki Tumba , Lindokuhle Manyoni , 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":"2025-11-20","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}
Pub Date : 2025-11-11DOI: 10.1016/j.jct.2025.107604
M. Melia Rodrigo , Almudena Crespo , Diana M. Galindres-Jiménez , Ana M.T.D.P.V. Cabral , Nicolás Espitia-Galindo , Ana C.F. Ribeiro , Artur J.M. Valente , Miguel A. Esteso
Measurements of both density and ternary mutual diffusion coefficients (D11, D12, D21, D22) are reported for aqueous solutions containing ethambutol dihydrochloride (ethambutol, EMB) (component 1) and different cyclodextrins (that is, α–CD, β–CD, and γ–CD) (component 2) at 298.15 K and at pressure P = 101.3 kPa. The apparent molar volumes, Vφ, were evaluated from the measured densities, ρ, for α–CD, β–CD and γ–CD in aqueous ethambutol solutions at 298.15 K and at pressure P = 101.3 kPa. Furthermore, transfer partial molar volumes at infinite dilution, ΔVφ, are discussed in terms of solute–solute and solute–solvent interactions occurring in the ternary solutions of the present study. These physicochemical properties of this drug in the presence of CDs in aqueous solution provide information that allows us to understand the interactions that are taking place in these systems, and it contributes to proposing mechanisms of the drug transfer process in solution. From ΔVφ0 values different from zero, and negative experimental D21 values, showing that coupled diffusion is not negligible, especially in the case of aqueous ternary system (EMB + β–CD), we can infer that, under these circumstances, the solutes interact with each other, with strong indications of formation of host-guest complexes between each CD and EMB. These findings are supported by computational calculations using Density Functional Theory (DFT).
{"title":"Interaction between cyclodextrins and ethambutol as seen by volumetric and diffusion properties, and computational study","authors":"M. Melia Rodrigo , Almudena Crespo , Diana M. Galindres-Jiménez , Ana M.T.D.P.V. Cabral , Nicolás Espitia-Galindo , Ana C.F. Ribeiro , Artur J.M. Valente , Miguel A. Esteso","doi":"10.1016/j.jct.2025.107604","DOIUrl":"10.1016/j.jct.2025.107604","url":null,"abstract":"<div><div>Measurements of both density and ternary mutual diffusion coefficients (<em>D</em><sub>11</sub>, <em>D</em><sub>12</sub>, <em>D</em><sub>21</sub>, <em>D</em><sub>22</sub>) are reported for aqueous solutions containing ethambutol dihydrochloride (ethambutol, EMB) (component 1) and different cyclodextrins (that is, <em>α</em>–CD, <em>β</em>–CD, and <em>γ</em>–CD) (component 2) at 298.15 K and at pressure <em>P</em> = 101.3 kPa. The apparent molar volumes, <em>V</em><sub><em>φ</em></sub>, were evaluated from the measured densities, <em>ρ</em>, for <em>α</em>–CD, <em>β</em>–CD and <em>γ</em>–CD in aqueous ethambutol solutions at 298.15 K and at pressure <em>P</em> = 101.3 kPa. Furthermore, transfer partial molar volumes at infinite dilution, Δ<em>V</em><sub><em>φ</em></sub>, are discussed in terms of solute–solute and solute–solvent interactions occurring in the ternary solutions of the present study. These physicochemical properties of this drug in the presence of CDs in aqueous solution provide information that allows us to understand the interactions that are taking place in these systems, and it contributes to proposing mechanisms of the drug transfer process in solution. From Δ<em>V</em><sub><em>φ</em></sub><sup>0</sup> values different from zero, and negative experimental <em>D</em><sub>21</sub> values, showing that coupled diffusion is not negligible, especially in the case of aqueous ternary system (EMB + <em>β</em>–CD), we can infer that, under these circumstances, the solutes interact with each other, with strong indications of formation of host-guest complexes between each CD and EMB. These findings are supported by computational calculations using Density Functional Theory (DFT).</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107604"},"PeriodicalIF":2.2,"publicationDate":"2025-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145520250","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}
Pub Date : 2025-11-09DOI: 10.1016/j.jct.2025.107605
Huanxu Ji , Zenghui Li , Xinzi Zhou , Yi Deng , Jian Yang , Jiangtao Wu , Xianyang Meng
The density and viscosity of butylcyclohexane, cyclooctane and four cycloalkane mixtures (butylcyclohexane + cyclooctane, cyclohexane + cyclooctane, cyclohexane + methylcyclohexane + ethylcyclohexane, cyclohexane + methylcyclohexane + ethylcyclohexane + butylcyclohexane + cyclooctane) were measured by using the vibrating-tube densimeter and the vibrating-wire viscometer within the temperature range of (283.15 to 363.15) K and pressures up to 20 MPa. The combined expanded uncertainties (with a confidence level of 0.95, k = 2) are estimated to be 0.2 % for density and 2.3 % for viscosity. Density data were correlated with the modified Tait equation, while viscosity data were correlated using the modified Tait-Andrade equation. Deviations between experimental and calculated values for density and viscosity were within 0.04 % and 0.65 %, respectively.
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