Journal of Solution Chemistry最新文献

{"title":"Solubility Determination and Correlation of 1,3,5-Tribromobenzene in Five Kinds of Binary Mixed Solvents","authors":"Xian Sun,&nbsp;Xingzhu Wang,&nbsp;Min Wan,&nbsp;Degan Lu,&nbsp;Wenguo Xing,&nbsp;Shuai Yu,&nbsp;Fumin Xue","doi":"10.1007/s10953-024-01370-y","DOIUrl":"10.1007/s10953-024-01370-y","url":null,"abstract":"<div><p>The solubility of 1,3,5-Tribromobenzene (<i>m</i>-TBB) in five kinds of binary solvent mixtures (i.e., <i>N,N</i>-dimethylformamide (DMF) + water, <i>N,N</i>-dimethylacetamide (DMA) + water, 1,4-dioxane + water, DMF + ethanol, and DMA + ethanol) was measured by a gravimetric method. The determination was carried out at temperatures ranging from 288.15 K to 323.15 K under ambient pressure. The solubility data were positively correlated with the molar fraction of good solvent and temperature. The order of solubility is 1,4-dioxane + water &gt; DMA + ethanol &gt; DMF + ethanol &gt; DMA + water &gt; DMF + water. The solubility of <i>m</i>-TBB was negatively correlated with solvent polarity. Four thermodynamic models (including the Jouyban–Acree–Apelblat, the Sun model, the NRTL model, and the Wilson model) were selected to correlate the solubility data of <i>m</i>-TBB. The solubility data are of great significance for solvent selection and yield judgment.</p></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 9","pages":"1171 - 1194"},"PeriodicalIF":1.4,"publicationDate":"2024-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140603210","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solubility Determination and Model Evaluation of Triethylamine Hydrochloride in Three Binary Mixed Solvents","authors":"Zhe Zhang,&nbsp;Fang Zong,&nbsp;Junfeng Teng,&nbsp;Lili Wang,&nbsp;Xin Jin,&nbsp;Shuguang Xiang","doi":"10.1007/s10953-024-01379-3","DOIUrl":"10.1007/s10953-024-01379-3","url":null,"abstract":"<div><p>In this study, the saturated solubility of triethylamine hydrochloride (TEA·HCl) was determined using the static method in binary mixed solvents ((1-Butanol, dimethyl sulfoxide (DMSO), 1-Octanol) + dimethyl carbonate (DMC)) at temperatures ranging from 298.15 to 333.15 K and ambient pressure (<i>p</i> = 0.1 MPa). Quantum chemistry calculations were performed to analyze the dissolution process among different solvents. Results showed that the obtained solubility data correlated well with five equations. Evaluation of solubility data was carried out by mean Average Relative Deviation (ARD) and Root-Mean-Square Deviation (RMSD). The findings indicated that the modified Apelblat model demonstrated the strongest correlation among the five models. The ARD and 10⁴RMSD were 1.39% and 2.61, respectively. Subsequently, the Gibbs energy, enthalpy, and entropy of TEA·HCl dissolved in each mixed solvent can be determined by applying van’t Hoff equations, revealing an endothermic and entropy-driven dissolution process. The experimental results indicated that the solubility of TEA·HCl in the selected binary solvents increased with the increasing temperature and decreased with the increasing molar fraction of DMC. The solubility sequence in various systems was explained in terms of the solvation free energy. The solubility values, model parameters, and thermodynamic properties of TEA·HCl in different mixed solvents can be obtained through experimentation, providing foundational support for its preparation, crystallization process, and further theoretical research.</p></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 10","pages":"1353 - 1373"},"PeriodicalIF":1.4,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140572351","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solubility Studies of Amlodipine Besylate in Propylene Glycol + Ethanol Mixtures at Different Temperatures","authors":"Homa Rezaei,&nbsp;Nastaran Hashemzadeh,&nbsp;Elaheh Rahimpour,&nbsp;Fleming Martinez,&nbsp;Abolghasem Jouyban","doi":"10.1007/s10953-024-01373-9","DOIUrl":"10.1007/s10953-024-01373-9","url":null,"abstract":"<div><p>In this research, the solubility of amlodipine besylate was studied in the propylene glycol + ethanol mixtures at different temperatures (293.2–313.2 K). The study showed that the solubility increases with an increase in propylene glycol concentration, reaching its highest point at <i>w</i>₁ = 0.8. Additionally, the solubility values have a positive correlation with temperature, which is typical for the solid solutes. The experimental solubility data were correlated with some well known cosolvency models and the accuracy of these models was investigated with the mean relative deviations (<i>MRDs</i>%) of the back-calculated data. <i>MRDs</i> were 1.2% for the van’t Hoff model, 4.3 and 4.6% for the Jouyban–Acree and Jouyban–Acree–van’t Hoff equations, 1.4% for the MRS model and 2.1% for the modified Wilson model. The apparent thermodynamic parameters (standard state Gibbs energy, enthalpy, and entropy) of dissolution of ADB in the non-aqueous saturated mixtures were also calculated with the van’t Hoff and Gibbs equations at <i>T</i>_hm = 303.0 K.</p></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 9","pages":"1234 - 1245"},"PeriodicalIF":1.4,"publicationDate":"2024-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140359251","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Revealing the Molecular Interaction of Surface Active Ionic Liquids [C8mim][Cl] and [C10mim][Cl] with Anionic Dye Eosin Yellow: A Comparative Study with Analogous Cationic Surfactants","authors":"Faiz Warsi,&nbsp;Sameer Shakeel Ansari,&nbsp;Abbul Bashar Khan,&nbsp;Maroof Ali","doi":"10.1007/s10953-024-01371-x","DOIUrl":"10.1007/s10953-024-01371-x","url":null,"abstract":"<div><p>Aggregation behaviour of two cationic surfactants octyltrimethylammonium bromide [OTMAB], decyltrimethylammonium bromide [DTMAB] and two surface active ionic liquids 1-methyl-3-octylimidazolium chloride [C₈mim][Cl], 1-methyl-3-decylimidazolium chloride [C₁₀mim][Cl] with anionic dye eosin yellow were investigated by conductometry, UV–Visible spectroscopy and fluorescence spectroscopy. Decrease in CMC of SAILs/surfactants is observed in presence of eosin yellow. Spectroscopic analysis demonstrates a shift in spectra of dye which implies SAILs/surfactants interaction with dye. Binding constant (<i>K</i>_a) obtained by UV–Visible spectroscopy and fluorescence spectroscopy follows the sequence [C₁₀mim][Cl] &gt; [C₈mim][Cl] and [DTMAB] &gt; [OTMAB]. The binding constant seems to be mostly dependent on the carbon chain length of these SAILs as well as surfactants.</p></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 9","pages":"1211 - 1233"},"PeriodicalIF":1.4,"publicationDate":"2024-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140361064","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"UNIQUAC-ext-PDH* Framework for the Ionic Liquid Assisted Extraction of Gallium (III)","authors":"Aradhana V. Thombre,&nbsp;Debashis Kundu","doi":"10.1007/s10953-024-01365-9","DOIUrl":"10.1007/s10953-024-01365-9","url":null,"abstract":"<div><p>Ionic liquid (IL) assisted liquid–liquid-extraction (LLE) has been emerged as fascinating pathway to extract gallium (Ga(III)) from electronic waste. The computational investigation of LLE invokes the UNIQUAC model with extended Pitzer–Debye–Hückel (PDH*) framework to accommodate long range interactions due to the presence of ions. The combination of quantum chemical calculation and global optimization technique have been incorporated to estimate the model parameters. Herein, phosphonium and ammonium-based ILs having 26 tie-lines are used for sole Ga(III) extraction and 14 tie-lines for co-extraction. The sole Ga(III) extraction exhibits deviation between 0.5 and 0.8%, and co-extraction ranges from 0.85 to 1.5% and thus highlights the goodness of estimation.</p></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 9","pages":"1149 - 1170"},"PeriodicalIF":1.4,"publicationDate":"2024-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140323012","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Separation of Ethyl Acetate and Ethanol Azeotropic System by Acetate-Based Ionic Liquid","authors":"Wenxiu Li,&nbsp;Linzi Zhang,&nbsp;Xin He,&nbsp;Qingfeng Ni,&nbsp;Tao Zhang","doi":"10.1007/s10953-023-01361-5","DOIUrl":"10.1007/s10953-023-01361-5","url":null,"abstract":"<div><p>Three ionic liquids (ILs)(1-ethyl-2,3-dimethylimidazolium acetate, [EMMIM][AC]; tributyl-methylammonium acetate, [N_4,4,4,1][AC]; and tetraethylammonium acetate, [N_2,2,2,2][AC]) were chosen. The vapor–liquid equilibrium (VLE) data of ternary mixtures (acetate + ethanol + IL) were measured at 101.3 KPa. NRTL equation was used to correlate the data. From NRTL model, for [N_2,2,2,2][AC], [EMMIM][AC], and [N_4,4,4,1][AC], minimum mole fractions for completely eliminating azeotrope are 0.015, 0.020 and 0.022, respectively. From the average relative volatility and σ-profiles, it can be obtained that the separation ability order is [EMMIM][AC] &gt; [N_2,2,2,2][AC] &gt; [N_4,4,4,1][AC].</p></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 8","pages":"1052 - 1073"},"PeriodicalIF":1.4,"publicationDate":"2024-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140323015","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Insights into Interactions of N-Ethylpentylone Drug with Water and Biomacromolecules","authors":"Sanja Belić,&nbsp;Marija Petrin Miličević,&nbsp;Milan Vraneš,&nbsp;Aleksandar Tot,&nbsp;Nenad Janković,&nbsp;Nataša Radosavljević Stevanović,&nbsp;Jovana Nikolov,&nbsp;Nikolett Cakó Bagány,&nbsp;Slobodan Gadžurić","doi":"10.1007/s10953-024-01369-5","DOIUrl":"10.1007/s10953-024-01369-5","url":null,"abstract":"<div><p>One of the new synthetic cathinones that has a high tendency to replace ecstasy and other established synthetic drugs is <i>N-</i>ethylpentylone, (NEP), due to its high potency, stimulative, hedonic and hallucinatory effects. In order to examine the interactions of <i>N</i>-ethylpentylone, the apparent molar quantities, thermal expansion coefficient and the apparent molar volume at infinite dilution were calculated from the experimental measurements of the density of NEP aqueous solutions in different temperature and molality ranges, from <i>T</i> = (293.15 to 313.15) K and from <i>m</i> = (0.0590 to 0.0977) mol·kg⁻¹, respectively. The taste of <i>N</i>-ethylpentylone was estimated by calculated values of apparent specific molar volume at infinite dilution and it was concluded that its taste in aqueous solutions is bitter. Also, using the spectrofluorimetric technique, an intermolecular deactivation of in situ formed ethidium bromide (EB) complex with DNA (EB-DNA) was investigated in the presence of <i>N</i>-ethylpentylone. Obtained results indicated good affinity and efficiency of NEP to substitute EB from the EB-DNA complex via intercalation mode. Using molecular docking, it was concluded that the binding energy obtained for NEP indicates its higher affinity to interact with DNA, compared to methamphetamine and amphetamine, but lower compared to ecstasy. The affinity of NEP to bind to bovine serum albumin (BSA) was also investigated and discussed. It is shown that <i>N</i>-ethylpentylone could be efficiently transported and distributed through the blood and cells.</p></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 5","pages":"689 - 702"},"PeriodicalIF":1.4,"publicationDate":"2024-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140201260","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Assessment of the Comparative Interactions of Cuminaldehyde with Bovine Serum Albumin and Human Serum Albumin Through Spectroscopic and Molecular Docking Investigation","authors":"Rituparna Borah,&nbsp;Venkata Satish Kumar Mattaparthi,&nbsp;Gunanka Hazarika","doi":"10.1007/s10953-024-01367-7","DOIUrl":"10.1007/s10953-024-01367-7","url":null,"abstract":"<div><p>Cuminaldehyde, an oxidized aldehyde monoterpene, present in green cumin seeds (Cuminum cyminum Linn, Family—Apiaceae), is traditionally used for the treatment of abdominal colic, dyspepsia, diarrhea, and jaundice. Also, many studies have reported the antioxidant, antibacterial and antifungal effects of cuminaldehyde. Serum albumins are the major soluble and small molecule-binding proteins, present in abundance in the circulatory system of a wide variety of organisms. Studies on the interaction of bioactive molecules with bovine serum albumin (BSA) and human serum albumin (HSA) have attracted enormous interest due to its direct consequence on drug delivery, pharmacokinetics, pharmacodynamics, therapeutic efficacy and drug designing. Our present study is carried out to understand the mechanism of interaction of pharmaceutically important component of spices, cuminaldehyde with BSA and HSA. Fluorescence spectroscopic measurements confirmed that cuminaldehyde interacted with BSA and HSA and quenched its fluorescence intensity via static quenching mechanism. UV–Visible absorption studies and CD-spectroscopy showed the change in secondary conformation of BSA and HSA upon interaction with cuminaldehyde. CD-spectroscopy revealed that HSA is unfolded at lower concentration of cuminaldehyde compared to BSA. The location of binding site for cuminaldehyde in BSA and HSA was investigated by site probe displacement experiments and the results indicated that cuminaldehyde preferred to bind site-I, located in subdomain IIA of both BSA and HSA. Thermodynamic studies revealed that vander Waal’s interaction and hydrogen bonding play a major role in cuminaldehyde-BSA system while hydrophobic interactions play vital role in cuminaldehyde-HSA system. The molecular dockings of cuminaldehyde with BSA/HSA further confirmed the formation of the stable BSA/HSA–cuminaldehyde complex and cuminaldehyde binds at site-I of HSA. On the other hand, docking study showed that cuminaldehyde interacts with some residues close to site-I of BSA. Both experimental and theoretical results showed that the Δ<i>G</i>⁰ values are comparable for both the proteins, which indicate almost equal stability of cuminaldehyde-BSA and cuminaldehyde–HSA complex.</p></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 8","pages":"1130 - 1148"},"PeriodicalIF":1.4,"publicationDate":"2024-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140147374","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Volumetric and Thermodynamic Studies on Urea–Water System","authors":"Shekhar Kumar","doi":"10.1007/s10953-024-01364-w","DOIUrl":"10.1007/s10953-024-01364-w","url":null,"abstract":"<div><p>Urea, as a nonelectrolyte molecular solute in aqueous solutions, has a vital role in the thermodynamic, thermophysical and physiochemical studies. To a large extent, addition of Urea to water does not alter the structural dynamics of water. Only a little amount of water molecules is supposed to be closely associated with urea molecules. Therefore, study of intramolecular as well as intermolecular interactions in the binary aqueous urea solution by conducting thermophysical and thermodynamic investigations is quite important. In this work, new experimental data on water activity for solutions containing urea under precisely controlled conditions and derived thermodynamic parameters were reported. Water activity of urea was also estimated from the Kirkwood–Buff integrals in a novel way.</p></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 8","pages":"1089 - 1106"},"PeriodicalIF":1.4,"publicationDate":"2024-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140147372","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"MD Simulation and Analysis of the Pair Correlation Functions, Self-Diffusion Coefficients and Orientational Correlation Times in Aqueous KCl Solutions at Different Temperatures and Concentrations","authors":"Salah Bouazizi,&nbsp;Salah Nasr,&nbsp;Marie-Claire Bellissent-Funel","doi":"10.1007/s10953-024-01366-8","DOIUrl":"10.1007/s10953-024-01366-8","url":null,"abstract":"<div><p>In this study, we investigate some structural and dynamical properties of aqueous KCl solutions at different temperatures and concentrations. We study a 1.6 mol·kg^–1 aqueous KCl solution at five temperatures and five concentrations at ambient conditions only. Molecular dynamics simulations with the flexible SPC water model were conducted to characterize all partial pair correlation functions, the velocities auto-correlation ones, and the dielectric constants. The analysis of the water pair correlation functions shows a disruption of the H-bond network and a decrease of the oxygen-hydrogen coordination number as temperature or salt concentration increases. The increase of each parameter favors the exchange of molecules between the first and the second hydration shells. Ions pair correlation functions show principally that the fraction of K⁺-Cl⁻ contact ion pairs increases and that of separated ion pairs decreases with increasing temperature or concentration. For all particles, the values of the calculated self-diffusion coefficients rise with temperature and fall with salt concentration. The self-diffusion coefficients of K⁺ and Cl⁻ tend to towards each other at high concentration. Temperature or salt concentration causes a drop in the dielectric constant. For all studied temperatures or salt concentrations, the calculated ratio of the orientational correlation times τ₁/τ₂ for the OH vector indicates that the motion of water molecules can be accounted for by an angular jumps model.</p></div>","PeriodicalId":666,"journal":{"name":"Journal of Solution Chemistry","volume":"53 8","pages":"1107 - 1129"},"PeriodicalIF":1.4,"publicationDate":"2024-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140125267","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}