Journal of Chemical Thermodynamics最新文献

{"title":"Molecular interaction study using density, viscosity, speed of sound and FT-IR in 2-methyl-2-butanol + alkoxyethanols: Experimental and modelling approach","authors":"Gyan Prakash Dubey,&nbsp;Rachana Singh","doi":"10.1016/j.jct.2024.107337","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107337","url":null,"abstract":"<div><p>In this article, the intermolecular interactions in the binary liquid mixtures of 2-methyl-2-butanol with alkoxyethanols viz., 2-ethoxyethanol, 2-propoxyethanol and 2-butoxyethanol have been interpreted using thermophysical properties. Density (<span><math><mrow><mi>ρ</mi></mrow></math></span>), viscosity (<span><math><mrow><mi>η</mi></mrow></math></span>) and speed of sound (<em>u</em>) of pure components and their binary mixtures have been measured over the entire range of composition at 298.15, 303.15 and 308.15 K and at pressure p = 0.10 MPa. The experimental data were used to calculate the thermophysical properties such as excess molar volume (<span><math><mrow><msubsup><mi>V</mi><mrow><mi>m</mi></mrow><mi>E</mi></msubsup></mrow></math></span>), excess molar isentropic compressibility (<span><math><mrow><msubsup><mi>K</mi><mrow><mi>s</mi><mo>,</mo><mi>m</mi></mrow><mi>E</mi></msubsup></mrow></math></span>), excess speed of sound (<span><math><mrow><msup><mrow><mi>u</mi></mrow><mi>E</mi></msup></mrow></math></span>), deviation in viscosity (<em>Δ</em><span><math><mrow><mi>η</mi></mrow></math></span>) and excess Gibbs free energy of activation for viscous flow (<span><math><mrow><mi>Δ</mi><msup><mrow><mi>G</mi></mrow><mrow><mo>∗</mo><mi>E</mi></mrow></msup></mrow></math></span>). The changes in these properties with composition and temperature of the liquid mixtures were discussed in terms of intermolecular interactions. Also, the effect of increase in alkyl chain length of alkoxyethanol molecule on these properties has been studied. The excess functions and their deviations have been correlated using Redlich-Kister type polynomial equation. The experimentally measured values of viscosities have been correlated with various semi-empirical relations such as Grunberg-Nissan, Tamura-Kurata, Hind <em>et al</em>., Katti-Chaudhri, McAllister’s two parameter model, Heric-Brewer and McAllister’s three parameter model. Apart from this, Prigogine-Flory-Patterson (PFP) theory has been used for the estimation of <span><math><mrow><msubsup><mi>V</mi><mrow><mi>m</mi></mrow><mi>E</mi></msubsup></mrow></math></span> values for studied binary mixtures. FT-IR spectra of these liquid mixtures have also been studied.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"197 ","pages":"Article 107337"},"PeriodicalIF":2.6,"publicationDate":"2024-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141325801","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":"An experimental and modelling investigation on the water content of CO2and CO2-rich mixtures using the differential scanning hygrometry (DSH) method","authors":"Valderio de Oliveira Cavalcanti Filho ,&nbsp;Rod Burgass ,&nbsp;Antonin Chapoy","doi":"10.1016/j.jct.2024.107328","DOIUrl":"10.1016/j.jct.2024.107328","url":null,"abstract":"<div><p>Monitoring humidity downstream to conditioning facilities and during transportation is essential for avoiding hydrate deposition. However, water inline monitoring under high pressure is still challenging in the CCS industry. This study presents an experimental and modelling investigation for enhancing field monitoring and model predictions. Measurements are performed using the Differential Scanning Hygrometry (DSH). This novel analytical approach has been successfully tested for measuring dew/frost temperatures for carbon dioxide, CH₄+CO₂, and CO₂-rich mixtures in equilibrium with hydrates, free water and ice. Moreover, the DSH method has been applied for direct HP equilibrium temperature measurements. Also, this work compares three modified versions of the classical SRK EoS with the Multi-Fluid Helmholtz Energy Approximation (MFHEA). This evaluation includes Huron-Vidal and the EMS mixing rules and the cubic-plus association (CPA) approach. A thorough fitting process was carried out and, overall, comparisons with the experimental data showed that SRK + EMS yielded results as satisfactory as sCPA.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"198 ","pages":"Article 107328"},"PeriodicalIF":2.2,"publicationDate":"2024-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0021961424000818/pdfft?md5=7212319e85508b139ba7bf126a5907f5&pid=1-s2.0-S0021961424000818-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141400425","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":"Measurement and thermodynamic modelling of the solubilities of caffeic acid, p-coumaric acid and ferulic acid in three choline chloride-based deep eutectic solvents","authors":"Nikolaos Prinos,&nbsp;Maria Myrto Dardavila,&nbsp;Epaminondas Voutsas","doi":"10.1016/j.jct.2024.107335","DOIUrl":"10.1016/j.jct.2024.107335","url":null,"abstract":"<div><p>This work presents experimental solubility measurements for three cinnamic acid derivatives (CADs) namely caffeic acid (CA), p-coumaric acid (p-CA) and ferulic acid (FA) in three Deep Eutectic Solvents (DESs), choline chloride-1,2 butanediol (ChCl:1,2 butanediol (1:4)), choline chloride-1,4 butanediol (ChCl:1,4 butanediol (1:4)) and choline chloride-acetic acid (ChCl:Acetic Acid (1:2)). All measurements were performed in the temperature range of 293.15 to 323.15 K and at atmospheric pressure. Density and viscosity measurements of pure DESs ChCl:1,2 butanediol (1:4) and ChCl:1,4 butanediol (1:4) are also reported. ChCl:1,4 butanediol (1:4) and ChCl:1,2 butanediol (1:4) reveals the highest solvation capacity for CADs among the examined solvents, while p-CA was found to be less soluble than CA and FA in all solvents. Thermodynamic functions of dissolution were also determined using the Van’t Hoff equation and the results imply that the process is endothermic for all systems studied. Finally, UNIQUAC and NRTL activity coefficient models were satisfactorily implemented to correlate the experimental solubilities.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"197 ","pages":"Article 107335"},"PeriodicalIF":2.6,"publicationDate":"2024-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141403659","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":"CO2 solubility in amine based deep eutectic solvents: Review of literature data, experimental measurements for choline chloride plus 3-amino-1-propanol or 3-(methylamino)propylamine aqueous solutions and modeling with the modified Kent-Eisenberg model","authors":"Giannis Kontos,&nbsp;Maria Anna Soldatou,&nbsp;Ioannis Tsivintzelis","doi":"10.1016/j.jct.2024.107327","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107327","url":null,"abstract":"<div><p>The effect of water and choline chloride on the CO₂ absorption ability of amine based deep eutectic solvents is investigated. New experimental data are presented for four choline chloride – 3-amino-1-propanol (MPA) aqueous systems of various water contents and for an aqueous choline chloride – 3-(methylamino)propylamine (MAPA) system, which were modelled with the modified Kent-Eisenberg model. It was shown that, starting from an aqueous amine solution, the replacement of a small part of the amine by choline chloride does not significantly influence the moles of the absorbed CO₂ per mole of amine, but reduces the CO₂ solubility in the bulk, expressed as moles of CO₂ per kg of solvent. Furthermore, it was shown that if a small part of water is replaced by choline chloride, the CO₂ solubility in the bulk is not significantly altered. Moreover, the addition of water favors the chemical absorption, as the experimental results show increased absorbed moles of CO₂ per mole of amine. However, such phenomenon is not enough to compensate for the rather low CO₂ solubility in water and the overall absorption ability of the aqueous DES solution, expressed in moles of CO₂ per kg of solvent, decreases. The modified Kent-Eisenberg model satisfactorily correlates the experimental data showing deviations that range between 0.4–6.6 % in all cases. The model predictions for the speciation in the loaded solutions reveal that the unreacted amine content is very low at CO₂ partial pressures of the order of 1 kPa and that the increase of CO₂ solubility at higher partial pressures is attributed to the hydrolysis of the carbamate and the molecular CO₂ dissolution.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"197 ","pages":"Article 107327"},"PeriodicalIF":2.6,"publicationDate":"2024-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141249400","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":"Flame propagation characteristics and inherent instability in premixed carbon-free hydrogen/ammonia/oxygen combustibles","authors":"Runzhi Li ,&nbsp;Xiao Liu ,&nbsp;Xu Chen ,&nbsp;Yinghui Zhang ,&nbsp;Qi Zhang","doi":"10.1016/j.jct.2024.107326","DOIUrl":"10.1016/j.jct.2024.107326","url":null,"abstract":"<div><p>Hydrogen-ammonia fuel is an ideal clean energy, and its use in the combustion field is important for achieving energy transformation. This study carried out a series of flame propagation experiments of hydrogen/ammonia/oxygen mixtures and analyzed the instability phenomenon and the competition mechanism of inherent instability during flame propagation at different fuel ratios (0.5–2.0), equivalence ratios (0.5–1.5), and initial pressures (0.1 atm − 1.0 atm). The results show that the hydrogen/ammonia combustion in oxygen is extremely susceptible to instability. Only when the <em>P₀</em> = 0.1 atm, does the flame surface remain smooth in the observable region. Crack initiation and development are observed on the flame surface at <em>P₀</em> = 0.5 atm, and the flame propagated to a late stage with a sudden increase in velocity, which is due to the destabilization of the flame. The increase in fuel ratio gradually shifts the Lewis value away from 1, but does not change the state of thermal-diffusional factor on flame stability. The flame thickness reaches the minimum at <em>φ</em> = 0.8. As the initial pressure increases from 0.1 atm to 1.0 atm, the Lewis number remains almost constant, while the flame thickness, Markstein length, and critical instability radius all decrease rapidly. At the theoretical equivalence ratio and fuel ratio of 1.0, the flame thickness decreased rapidly from 0.143 mm to 0.015 mm, with a decrease of 89.5 %. The flame thickness for hydrogen/ammonia combustion in air is approximately five times that in oxygen for the same operating conditions, implying that the oxygen atmosphere greatly increases the hydrodynamic instability of the hydrogen/ammonia premixed flame. The critical Peclet number (<em>Pe_cr</em>) of the hydrogen/ammonia/oxygen flames rises exponentially with increasing Markstein number (<em>Ma</em>), and the empirical correlation can be expressed as <em>Pe_cr</em> = 166.11 × exp (<em>Ma</em>/1.04) + 47.86 (<em>P₀</em> = 0.5 atm) and <em>Pe_cr</em> = 538.29 × exp (<em>Ma</em>/0.53) + 142.78 (<em>P₀</em> = 1.0 atm).</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"197 ","pages":"Article 107326"},"PeriodicalIF":2.6,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141142941","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":"Exploring the thermodynamic properties of 2-Methyl-1-butanol and C7-C10 alcohols through CPA modeling and experimental analysis","authors":"Mohammad Almasi","doi":"10.1016/j.jct.2024.107325","DOIUrl":"10.1016/j.jct.2024.107325","url":null,"abstract":"<div><p>This paper presents an investigation into the thermodynamic and transport characteristics of 2-methyl-1-butanol and C₇-C₁₀ normal alcohols (1-heptanol to 1-decanol), with a specific focus on their binary mixtures. The experimental analysis encompassed a temperature range of 293.15 to 323.15 K, during which the density and viscosity of these mixtures were measured. The study reveals that all the binary mixtures exhibit positive excess molar volumes, which progressively increase as the alkyl chain length in the alcohols increases. Simultaneously, the observed viscosity deviations consistently display negative values across all the mixtures, becoming more pronounced as the alkyl chain lengthens. This behavior of the mixtures highlights the weak molecular interactions between 2-methyl-1-butanol and alcohols. In conjunction with the experimental work, this study utilizes the Cubic-Plus-Association (CPA) model to establish a correlation between the densities of these binary mixtures. The model demonstrates a satisfactory agreement with the experimental densities, signifying its efficacy in correlating the density behavior of such mixtures. The largest discrepancy between the experimental data and the correlated values from the CPA model was observed in the mixture of 2-methyl-1-butanol with 1-heptanol, amounting to a mere 0.29 %. This minor deviation underscores the correlation of the CPA model in reproducing experimental results.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"197 ","pages":"Article 107325"},"PeriodicalIF":2.6,"publicationDate":"2024-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141144651","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 product and total solubility in water of copper(II) nicotinate","authors":"Alexander V. Levanov ,&nbsp;Fidan I. Gadziyeva ,&nbsp;Igor Yu. Kaplin ,&nbsp;Stepan Yu. Kupreenko ,&nbsp;Oksana Ya. Isaikina","doi":"10.1016/j.jct.2024.107311","DOIUrl":"10.1016/j.jct.2024.107311","url":null,"abstract":"<div><p>A method for determining the solubility product of sparingly soluble copper (II) salts based on the data of precipitation potentiometric titration with a copper indicator electrode is proposed and substantiated. For the first time, a systematic study of the solubility in aqueous media of copper (II) nicotinate (pyridine-3-carboxylate, CuNic₂) has been carried out. The solubility product <em>K_SP</em>(CuNic₂) was determined from the precipitation titration curves of Cu(NO₃)₂ solution with sodium nicotinate. The value of log_10<!--><em>K_SP</em>(CuNic₂) = –14.10 ± 0.31 was obtained, and it does not depend on temperature in the range of 14–45 °C. The total solubility of CuNic₂ was estimated by atomic absorption spectroscopy; in aqueous solutions with pH 6.3–6.5 containing ∼ 0.07 mol kg⁻¹ NaNic and ∼ 0.04 mol kg⁻¹ NaNO₃, it is equal to (1.63 ± 0.12) × 10^–5 mol kg⁻¹ at a temperature of 20–25 °C. The cumulative stability constant of the CuNic₂(aq) complex was estimated from the values of the solubility product and total solubility: log_10<!--><em>β</em>₂ = 9.31 ± 0.31 (20–25 °C).</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"196 ","pages":"Article 107311"},"PeriodicalIF":2.6,"publicationDate":"2024-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141023601","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":"CO2 absorption using two morpholine protic ionic liquids: measurement, model, and quantum chemical calculation","authors":"Hongwei Jin,&nbsp;Xiaohan Li,&nbsp;Kangkang Li,&nbsp;Zhou Feng,&nbsp;Zhonghao Li,&nbsp;Hongzhi Xia,&nbsp;Shiqi Qu,&nbsp;Huanong Cheng,&nbsp;Yugang Li,&nbsp;Xinshun Tan,&nbsp;Shiqing Zheng","doi":"10.1016/j.jct.2024.107322","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107322","url":null,"abstract":"<div><p>Two kinds of protic ionic liquids, N-methylmorpholinium formate ([NMMH][For]) and N-ethylmorpholinium formate ([NEMH][For]), were synthesized by the acid-base neutralization method. The solubility of carbon dioxide (CO₂) in the two ionic liquids was measured at temperatures of 298.15 to 338.15 K and pressures of up to 900 kPa. The solubility increases linearly with pressure, indicating that CO₂ is physically absorbed in ionic liquids. The solubility of CO₂ in [NEMH][For] is higher than that of [NMMH][For]. Absorption behavior was investigated by thermodynamic properties, such as the Henry's law constant, partial molar Gibbs free energy, partial molar enthalpy, and partial molar entropy. The Pitzer's model and the Soave-Redlich-Kwong (SRK) cubic equation of state were used to fit the solubility data, respectively. The Pitzer's model is found to have better prediction accuracy. The interaction of two protic ionic liquids with CO₂ was analyzed using quantum chemistry. The molecular mechanism of CO₂ absorption by two protic ionic liquids was explained from the microscopic point of view. CO₂ + [NEMH][For] has more hydrogen bonds and a higher interaction energy. The cation–anion interaction of [NEMH][For] diminishes in the presence of CO₂, resulting in an increase in the cation–anion distance. These factors result in higher solubility of CO₂ in [NEMH][For].</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"196 ","pages":"Article 107322"},"PeriodicalIF":2.6,"publicationDate":"2024-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140879836","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":"Study of the solid-phase equilibria in the GeTe-Bi2Te3-Te system and thermodynamic properties of GeTe-rich germanium bismuth tellurides","authors":"E.N. Orujlu ,&nbsp;D.M. Babanly ,&nbsp;T.M. Alakbarova ,&nbsp;N.I. Orujov ,&nbsp;M.B. Babanly","doi":"10.1016/j.jct.2024.107323","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107323","url":null,"abstract":"<div><p>A set of self-consistent thermodynamic parameters of the GeTe-rich germanium-bismuth tellurides were determined using an electromotive force (EMF) method with a glycerol electrolyte in a temperature range from 300 to 450 K. The solid-phase equilibrium diagram of the GeTe-Bi₂Te₃-Te system at 400 K was constructed using X-ray diffraction (XRD) and scanning electron miscroscope (SEM) techniques of synthesized electrode alloys, as well as available literature data. It is found that all telluride phases in GeTe-Bi₂Te₃ pseudo-binary section have a tie-line connection with elemental tellurium. The relative partial thermodynamic functions of GeTe in alloys were calculated using data from EMF measurements of concentration cells relative to the GeTe electrode. These findings together with the corresponding thermodynamic functions of GeTe and Bi₂Te₃ were used to calculate the relative partial molar functions of germanium in alloys, and also the standard thermodynamic functions of formation and standard entropies of the ternary compounds, namely Ge₂Bi₂Te₅, Ge₃Bi₂Te₆ and Ge₄Bi₂Te₇.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"196 ","pages":"Article 107323"},"PeriodicalIF":2.6,"publicationDate":"2024-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140901156","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":"Research on triamterene equilibrium solubility in mono-solvents and aqueous solutions according to solvent effect, models, thermodynamic analysis and quantum chemical calculation","authors":"Fulin Mao ,&nbsp;Weizhong Shi ,&nbsp;Hongkun Zhao ,&nbsp;Wanxin Li ,&nbsp;Abolghasem Jouyban ,&nbsp;Ali Farajtabar","doi":"10.1016/j.jct.2024.107324","DOIUrl":"https://doi.org/10.1016/j.jct.2024.107324","url":null,"abstract":"<div><p>The equilibrium solubilities of triamterene in pure solvents {isopropanol, methanol, <em>n</em>-propanol, water, 1,2-dichloroethane, 2-methoxyethanol, ethyl acetate, acetonitrile, <em>N</em>-methylformamide (NMF), <em>n</em>-butanol, isobutanol and dimethylsulfoxide (DMSO)}, as well as solvent mixtures of methanol/DMSO + water, were determined by dint of the saturation shake-flask technique. Triamterene solubility (10⁵<em>x</em>) rose as the determination temperature rose and fell in the order at 298.15 K: 2-methoxyethanol (453.9) &gt; DMSO (281.3) &gt; NMF (142.6) &gt; methanol (8.424) &gt; <em>n</em>-propanol (1.432) &gt; <em>n</em>-butanol (1.152) &gt; ethyl acetate (0.9441) &gt; isobutanol (0.8738) &gt; acetonitrile (0.7991) &gt; isopropanol (0.7419) &gt; 1,2-dichloroethane (0.5232) &gt; water (0.1795). No crystal transition or solvation in the trial process was shown via X -ray power diffraction patterns. The solvent effects, in which the interactions of solvent–solvent and solvent–solute were considered, were studied via linear solvation energy relationship. Using equations such as Wilson, Apelblat, <em>λh</em>, and NRTL for mono-solvents and Jouyban-Acree as well as modified van't Hoff-Jouyban-Acree for solvent mixtures, the magnitudes of equilibrium solubility were associated. The greatest relative average deviation of 5.787 × 10⁻² and the maximum deviation value of root mean square of 219.1 × 10⁻⁴ were computed for neat solvents. According to the solubility information in pure solvents, the Wilson equation was used to compute the mixing solution parameters. At 298.15 K, the inverse Kirkwood-Buff integral was utilized here to examine the preferred solvation of triamterene. In blends of DMSO/methanol + water with middle and rich DMSO/methanol compositions, the parameters of preferred solvation for DMSO/methanol were positive, indicating the preferential solvation of triamterene by DMSO/methanol. In addition, the electrostatic acidity-basicity properties were demonstrated using the lowest negative electrostatic potential in company with the minimum m local ionization energy of molecular surface. The <img>N<img> in ring of the triamterene is the preferential target for electrophilic assault; and –NH₂ of the triamterene, for nucleophilic assault. The weak triamterene-solvent interactions were graphically displayed by the use of the independent gradient approach on the basis of Hirshfeld partition analysis.</p></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"196 ","pages":"Article 107324"},"PeriodicalIF":2.6,"publicationDate":"2024-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140894443","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}