Jiamin Zhang, Na Wang*, Yifu Zhang, Xunhui Li, Yongqing Su, Xuechuan Huang, Xin Huang, Ting Wang* and Hongxun Hao,
{"title":"Combined Experimental and Theoretical Approach to the Investigation of Nafcillin Sodium Solubility","authors":"Jiamin Zhang, Na Wang*, Yifu Zhang, Xunhui Li, Yongqing Su, Xuechuan Huang, Xin Huang, Ting Wang* and Hongxun Hao, ","doi":"10.1021/acs.jced.4c0036710.1021/acs.jced.4c00367","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00367https://doi.org/10.1021/acs.jced.4c00367","url":null,"abstract":"<p >A comprehensive understanding of the thermodynamic properties of substances is an essential foundation for the successful development, optimization, and scale-up of crystallization processes. To address the lack of data on the solubility and thermodynamic properties of nafcillin sodium, the solubility data of nafcillin sodium in six pure solvents, namely, methanol, ethanol, acetonitrile, acetone, isopropanol, and butyl acetate, as well as two binary solvents of methanol–acetone and methanol–butyl acetate, were determined by using the dynamic gravimetric method. It was found that the solubility of nafcillin sodium was greatly affected by the temperature and solvent type, with greater solubility in alcohol solvents and poorer solubility in ester solvents. In addition, the solubility of nafcillin sodium in a binary solvent system increased with the increase of the molar ratio of methanol. Meanwhile, the experimental solubility data were correlated by applying the Apelblat model, λh model, and nonrandom two-liquid (NRTL) model, among which the Apelblat model provided the best fit. In addition, the microscopic reasons for the significant differences in the solubility properties between different pure solvents were also revealed by molecular simulations. The solute–solvent interactions were analyzed using radial distribution function (RDF), mean square displacement (MSD), and solvation free energy (SFE). It was found that the strongest interaction was between nafcillin sodium and methanol, and the solute had the highest diffusion coefficient in methanol with good solubility.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3834–3841 3834–3841"},"PeriodicalIF":2.0,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641125","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}
Carsten Wedler*, Alvaro Ferre, Hassan Azzan, David Danaci, Camille Petit and Ronny Pini,
{"title":"Binary Adsorption Equilibria of Three CO2+CH4 Mixtures on NIST Reference Zeolite Y (RM 8850) at Temperatures from 298 to 353 K and Pressures up to 3 MPa","authors":"Carsten Wedler*, Alvaro Ferre, Hassan Azzan, David Danaci, Camille Petit and Ronny Pini, ","doi":"10.1021/acs.jced.4c0035810.1021/acs.jced.4c00358","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00358https://doi.org/10.1021/acs.jced.4c00358","url":null,"abstract":"<p >Adsorption equilibria of CO<sub>2</sub>, CH<sub>4</sub>, and their mixtures were measured on binderless pellets of NIST reference zeolite NaY (RM 8850) using a static gravimetric setup. The unary adsorption isotherms are reported at temperatures from 298 to 393 K up to a pressure of 3 MPa and compare favorably with independent results on RM 8850 powder. The competitive adsorption measurements were performed at temperatures from 298 to 353 K and up to 3 MPa for three premixed gas mixtures with CO<sub>2</sub> molar feed compositions of 0.25, 0.50, and 0.75. The results constitute the first competitive adsorption dataset reported for any of the NIST reference materials. RM 8850 shows a strong selectivity for CO<sub>2</sub> adsorption toward CH<sub>4</sub>. The experimental unary and binary adsorption isotherms are accurately modeled using the simplified statistical isotherm model (SSI). Notably, the agreement with the model improves only slightly (and within experimental uncertainties) when the whole dataset is used for parameter fitting as opposed to only using the unary data.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"4216–4229 4216–4229"},"PeriodicalIF":2.0,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00358","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640747","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}
Soukaina El Hantati, Zineb Nour, Wiam El Fadel, Abderrahim Dinane*, Brahim Messnaoui, Abderrahim Samaouali and Asmae Arbaoui,
{"title":"Thermodynamic Properties of the Mixture of Potassium Phosphate Fertilizer with KCl: Water Activity, Osmotic and Activity Coefficients, Excess Energy, and Solubility of KH2PO4–KCl–H2O at 298.15 K","authors":"Soukaina El Hantati, Zineb Nour, Wiam El Fadel, Abderrahim Dinane*, Brahim Messnaoui, Abderrahim Samaouali and Asmae Arbaoui, ","doi":"10.1021/acs.jced.4c0032410.1021/acs.jced.4c00324","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00324https://doi.org/10.1021/acs.jced.4c00324","url":null,"abstract":"<p >The aim of this research is to investigate the impact of salts on fertilizer phosphate KH<sub>2</sub>PO<sub>4</sub> using a hygrometric method at 298.15 K by measuring the thermodynamic properties of the KH<sub>2</sub>PO<sub>4</sub>–KCl–H<sub>2</sub>O system. These measurements of relative humidity are conducted from 0.2 mol·kg<sup>–1</sup> to the saturation of the solutes and for different ionic strength fractions <i>y</i> of KCl (<i>y</i> = <i>I</i><sub>KCl</sub>/(<i>I</i><sub>KH<sub>2</sub>PO<sub>4</sub></sub> + <i>I</i><sub>KCl</sub>)). The obtained data allowed us to determine the water activities and osmotic coefficients. Four thermodynamic models are used to validate our results, including the Dinane ECA rule, Leitzke–Stoughton (LS II), Robinson and Stokes (RS), and Lin et al. equations. Additionally, we have employed the Pitzer–Simonson–Clegg (PSC) model to correlate the obtained data and to predict solute activity coefficients and excess Gibbs energy for various compositions. The hygrometric method is also used to determine the solubility of the components in the ternary system. To identify the nature of the solid phase, the Powder X-ray Diffraction (PXRD) is used and diagram solubility of KH<sub>2</sub>PO<sub>4</sub>–KCl–H<sub>2</sub>O is plotted. The results obtained from this work can serve as crucial information on the behavior of the system KH<sub>2</sub>PO<sub>4</sub>–KCl–H<sub>2</sub>O for the development of new fertilizers aimed at improving soil fertility, crop yields, agricultural productivity, and sustainable agriculture.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3768–3782 3768–3782"},"PeriodicalIF":2.0,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640746","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}
Paul Sicelo Ngcobo, Wayne Michael Nelson*, Paramespri Naidoo and Deresh Ramjugernath,
{"title":"Selectivity and Phase Equilibrium Data for Extractive Distillation of Hexafluoropropylene from Its Oxide","authors":"Paul Sicelo Ngcobo, Wayne Michael Nelson*, Paramespri Naidoo and Deresh Ramjugernath, ","doi":"10.1021/acs.jced.4c0039610.1021/acs.jced.4c00396","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00396https://doi.org/10.1021/acs.jced.4c00396","url":null,"abstract":"<p >Separation of 1,1,2,3,3,3-hexafluoro-1-propene from 2,2,3-trifluoro-3-(trifluoromethyl)oxirane using conventional distillation is challenging due to their close-boiling nature and unfavorable relative volatility. This study presents phase equilibrium data at 303.2 K and low concentrations using the isothermal synthetic method for the binary systems of 1,1,2,3,3,3-hexafluoro-1-propene or 2,2,3-trifluoro-3-(trifluoromethyl)oxirane with the solvents dibutyl ether, dichloromethane, and chloroform to assess their suitability for extractive distillation. Additionally, moderate pressure phase equilibrium data were measured using the static analytic method for the binary systems of 1,1,2,3,3,3-hexafluoro-1-propene or 2,2,3-trifluoro-3-(trifluoromethyl) oxirane with dibutyl ether at temperatures of 303.2, 323.2, and 343.2 K. The Peng–Robinson Equation of State with the Wong-Sandler mixing rule and the non-random-two-liquid model was used to model the data. Although dibutyl ether has a moderately lower selectivity than dichloromethane, it possesses the highest capacity, suggesting that dibutyl ether could be a potential solvent for the extractive distillation of 1,1,2,3,3,3-hexafluoro-1-propene from 2,2,3-trifluoro-3-(trifluoromethyl)oxirane.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3982–3990 3982–3990"},"PeriodicalIF":2.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640995","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}
Carlos Morales-Díaz, Marcela Cartes and Andrés Mejía*,
{"title":"Measurements and Correlation of Isobaric Vapor–Liquid Equilibria and the Isothermal Surface Tension of the Methyl Butyrate + Dibutyl Ether Binary Mixture","authors":"Carlos Morales-Díaz, Marcela Cartes and Andrés Mejía*, ","doi":"10.1021/acs.jced.4c0038610.1021/acs.jced.4c00386","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00386https://doi.org/10.1021/acs.jced.4c00386","url":null,"abstract":"<p >Vapor–liquid equilibria (VLE) and surface tensions (ST) for the methyl butyrate + dibutyl ether binary mixture have been measured in the whole mole fraction range. Specifically, VLE determinations are carried out in a Guillespie-type VLE cell at three isobaric conditions, namely 50.00, 75.00, and 94.00 kPa, and over the temperature range from 352 to 410 K. The reliability of the reported VLE data is verified using the modified versions of the Herington’s and the Van Ness et al. consistency thermodynamic tests. Based on the VLE experimental results, this binary mixture displays a positive deviation from Raoult’s law over the explored pressure range, and no azeotropy is detected. Complementarily, the VLE data are well-correlated by selected classical activity coefficients models (e.g., Porter, Margules, NRTL, and Wilson) for all explored isobaric conditions, where the Porter activity coefficients model displays the lower deviations. In contrast, ST measurements were carried out in a maximum differential bubble pressure at 298.15 K and 101.33 kPa. According to the experimental results, ST displays a negative deviation from the linear behavior at the experimental isothermal and isobaric conditions, and ST increases as the methyl butyrate liquid mole fraction increases. The ST measurements are satisfactorily correlated by the Myers–Scott equation using two parameters.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3975–3981 3975–3981"},"PeriodicalIF":2.0,"publicationDate":"2024-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640634","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}
Alessandro Cazonatto Galvão*, João Victor Thomas Feyh, Pedro Felipe Arce and Weber da Silva Robazza,
{"title":"Nonideality of Ethylene Glycol and Propylene Carbonate Mixtures Based on the Density, Refractive Index, and Viscosity: Experiment and Modeling","authors":"Alessandro Cazonatto Galvão*, João Victor Thomas Feyh, Pedro Felipe Arce and Weber da Silva Robazza, ","doi":"10.1021/acs.jced.4c0028410.1021/acs.jced.4c00284","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00284https://doi.org/10.1021/acs.jced.4c00284","url":null,"abstract":"<p >The nonideality of a liquid mixture is determined by the molecular interactions that occur within a solution. These interactions between molecules affect various solution properties, such as the density, refractive index, and viscosity. Understanding the deviation from ideality is essential for interpreting how molecules interact in a solution. The assessment of this information is fundamental to the testing and development of molecular theories and mathematical models. This study presents an analysis of the density, refractive index, kinematic viscosity, and dynamic viscosity of a binary liquid mixture of ethylene glycol and propylene carbonate. The study covers the entire solution mole fraction at different temperatures. The experimental data of density was analyzed using the Peng–Robinson and PC-SAFT equations of state. The values of kinematic viscosity were applied to the Eyring equation associated with the NRTL activity coefficient model, and the data for the refractive index were tested by the Lorentz–Lorenz N-mixing rule. The nonideality of the mixture was attributed to the formation and breaking of hydrogen bonds between molecules of ethylene glycol. The models used in this study demonstrate their capability to treat the experimental data.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3758–3767 3758–3767"},"PeriodicalIF":2.0,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640633","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}
Yusheng Xiao, Zifan Zhang, Long Zhao, Xin Xing, Junjie Li, Min Ding, Bingbing Li* and Peng Wang*,
{"title":"Solubility Behavior and Data Correlation of Edaravone in 12 Individual Solvents at Multiple Temperatures","authors":"Yusheng Xiao, Zifan Zhang, Long Zhao, Xin Xing, Junjie Li, Min Ding, Bingbing Li* and Peng Wang*, ","doi":"10.1021/acs.jced.4c0027410.1021/acs.jced.4c00274","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00274https://doi.org/10.1021/acs.jced.4c00274","url":null,"abstract":"<p >Edaravone is an important free radical scavenger with significant efficacy in acute ischemic stroke (AIS) patients, which is essential in medical research. The solubility data of edaravone were measured by the static gravimetric method in 12 pure solvents (2-butanone, 4-methyl-2-pentanone, hexane, 1,2-dichloroethane, 3-methyl-1-butanol, ethyl lactate, dimethyl carbonate, butyl acetate, methyl acetate, isopropyl acetate, isobutyl acetate, and propyl acetate) from 283.15 to 323.15 K and 101.2 kPa. The solubility of edaravone in all studied solvents increased with the increase of temperature. At 298.15 K, the solubility order of edaravone was: 1,2-dichloroethane (0.04168 mol/mol) > ethyl lactate (0.03918 mol/mol) > 2-butanone (0.03722 mol/mol) > 3-methyl-1-butanol (0.02609 mol/mol) > 4-methyl-2-pentanone (0.02432 mol/mol) > methyl acetate (0.02372 mol/mol) > propyl acetate (0.02279 mol/mol) > dimethyl carbonate (0.02011 mol/mol) > butyl acetate (0.01953 mol/mol) > isobutyl acetate (0.01419 mol/mol) > isopropyl acetate (0.01621 mol/mol) > hexane (0.0005202 mol/mol). The Hansen solubility parameters (HSPs) were utilized to assess the solvents’ capability and to elucidate their ability to dissolve edaravone. The data obtained are partially in agreement with the analyses of the HSPs. The main factors influencing the solubility behavior included the empirical solvent polarity parameters (<i>E</i><sub>T</sub>(30)), hydrogen bonding, and cohesive energy density. It was found that the most important factor affecting the solubility of edaravone was the polarity of the solvent. Three solubility fitting models were used to correlate the experimental mole fraction solubility data, including the modified Apelblat model, the NRTL model, and the UNIQUAC model. At the same time, the model parameters and data deviation values were calculated. The results showed that the modified Apelblat model had better correlation results. Furthermore, mixing thermodynamic characteristics of edaravone in selected solvents were calculated by the NRTL model, which revealed that the mixing process was spontaneous and entropy-driven. The aim of this study was to supplement the solubility data of edaravone in pure solvents and provide data support for the production of its crystals with higher medicinal values.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"4059–4070 4059–4070"},"PeriodicalIF":2.0,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142640632","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}
Chen Liao, Chunying Zhu*, Taotao Fu and Youguang Ma*,
{"title":"Insights into the Intermolecular Interactions of Monoethanolamine–p-Hydroxyanisole DES Aqueous Solution through Volumetric and Viscometric Properties","authors":"Chen Liao, Chunying Zhu*, Taotao Fu and Youguang Ma*, ","doi":"10.1021/acs.jced.4c0040510.1021/acs.jced.4c00405","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00405https://doi.org/10.1021/acs.jced.4c00405","url":null,"abstract":"<p >Deep eutectic solvents (DESs) have been increasingly studied due to their wide application in many fields, such as metal treatment, extraction and separation, chemical synthesis, refinement of biological and natural components, and gas absorption. Water, as an abundant, environmentally friendly, and low-cost resource, can effectively regulate the structure and thermodynamic properties of DES; thus, it is important to study the effect of water on DESs. In this work, DESs with different water contents composed of monoethanolamine (MEA) and <i>p</i>-hydroxyanisole (MEHQ) in various mole ratios (1.0000:1.0000 to 5.0000:1.0000) were successfully prepared, and the density and viscosity were measured at temperatures ranging from 293.15 to 323.15 K using a U-shaped vibrating tube densitometer and a falling ball viscometer. Intermolecular interactions in DES aqueous solutions were investigated by using volumetric and viscometric properties: excess molar volume, thermal expansion coefficient, viscosity deviation, viscous flow activation energy, and excess Gibbs activation energy. The effect of the water content on the structure of DES could be roughly classified into three zones: the zone of structural integrity of DES, the zone of partial destruction of DES, and the zone of freeing of DES components.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3858–3871 3858–3871"},"PeriodicalIF":2.0,"publicationDate":"2024-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641143","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}
Caixiong Quan, Yi Hua, Liwei Zhuang, Xiaowang Wu, Yifa Du, Ruyi Lin, Yong Ma, Qingfen Meng and Lingzong Meng*,
{"title":"Solid-Liquid Phase Equilibria in the Quinary System Containing Lithium, Sodium, Calcium, Chlorine, and Boric Acid with Sodium Chlorine Saturated at 323.15 K","authors":"Caixiong Quan, Yi Hua, Liwei Zhuang, Xiaowang Wu, Yifa Du, Ruyi Lin, Yong Ma, Qingfen Meng and Lingzong Meng*, ","doi":"10.1021/acs.jced.4c0041510.1021/acs.jced.4c00415","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00415https://doi.org/10.1021/acs.jced.4c00415","url":null,"abstract":"<p >The solid-liquid equilibria of the quinary system LiCl–NaCl–CaCl<sub>2</sub>–H<sub>3</sub>BO<sub>3</sub>–H<sub>2</sub>O with sodium chlorine saturated at 323.15 K were studied by the isothermal dissolution equilibrium method. Based on the measured experimental solubility data, the dry-salt phase diagram, water content diagram, and sodium chloride content phase diagrams were plotted. The dry-salt phase diagram in this system consists of one invariant point saturated with LiCl·H<sub>2</sub>O, CaCl<sub>2</sub>·2H<sub>2</sub>O, and H<sub>3</sub>BO<sub>3</sub>, three univariant curves, and three crystallization regions saturated with NaCl corresponding to CaCl<sub>2</sub>·2H<sub>2</sub>O, LiCl·H<sub>2</sub>O, and H<sub>3</sub>BO<sub>3</sub>. No solid solution was found in the system. The areas of crystallization zones increase according to the above order. The Jänecke index of H<sub>2</sub>O and NaCl and the refractive index change regularly with the Jänecke index of LiCl. The calculated refractive indices agree well with the experimental data using the semiempirical equation. These results on phase diagrams of the quinary system can supply theoretical references for lithium salts and boric acid separation from calcium chloride-type brine.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"4152–4157 4152–4157"},"PeriodicalIF":2.0,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641141","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":"Properties of Aqueous Solutions as Demonstrated by Calcium Chloride. The Effect of Temperature on the Extent of Dissociation and on the Number of Bound Waters","authors":"Andreas A. Zavitsas*, ","doi":"10.1021/acs.jced.4c0030210.1021/acs.jced.4c00302","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00302https://doi.org/10.1021/acs.jced.4c00302","url":null,"abstract":"<p >Water solutions of CaCl<sub>2</sub> are important in many fields beside chemistry, such as biology, botany, enhanced petroleum recovery, construction, CO<sub>2</sub> capture, etc. The hydrodesmic (water-binding) number of CaCl<sub>2</sub> decreases from 12 waters strongly bound by 1 mol of CaCl<sub>2</sub> at 0 °C to only 6 waters at 250 °C. The extent of dissociation decreases from 2.55 to 1.78. Bound waters are not available as solvents for any additional solute. This changes the effective molality, which is linearly related to decreases in vapor pressure up to the point of 50% bound water. The diminution of the dielectric constant of water with increasing temperature causes increases in ion pairing and diminishes the number of unpaired ions present rather than their water-binding affinity. From 0 to 250 °C, a plot of hydrodesmic numbers versus extents of dissociation is linear. Understanding what causes these changes enables the calculation of solution properties at any temperature from 0 to 250 °C.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"69 11","pages":"3669–3677 3669–3677"},"PeriodicalIF":2.0,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641140","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}