Journal of Chemical & Engineering Data最新文献

筛选
英文 中文
Modeling Mixtures Containing Refrigerants: Updated Interaction Parameters
IF 2 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-03-05 DOI: 10.1021/acs.jced.4c0069910.1021/acs.jced.4c00699
Ian H. Bell*, 
{"title":"Modeling Mixtures Containing Refrigerants: Updated Interaction Parameters","authors":"Ian H. Bell*,&nbsp;","doi":"10.1021/acs.jced.4c0069910.1021/acs.jced.4c00699","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00699https://doi.org/10.1021/acs.jced.4c00699","url":null,"abstract":"<p >This work develops updated mixture models for the multifluid modeling paradigm based on experimental data taken from the literature for refrigerant-like components. When vapor–liquid equilibrium data were available, the parameter γ<sub><i>T</i></sub> was fit, and when density data were also available, all four interaction parameters were fit. In total this meant fitting of 313 binary mixtures, of which 23 were represented with a set of four binary parameters and the rest with just a single interaction parameter. Other types of experimental thermodynamic data (heat capacities especially) were compared against but not included in the model development. Additional high-accuracy data are required for the development of more accurate mixture models.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 3","pages":"1173–1181 1173–1181"},"PeriodicalIF":2.0,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600451","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}
引用次数: 0
Insight into the Volumetric Properties, Acoustic Properties, Density Functional Theory (DFT) and Molecular Docking of Surface-Active Ionic Liquid (SAIL) [OMim][Br] with l-Asparagine and Glycyl-l-asparagine
IF 2 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-03-04 DOI: 10.1021/acs.jced.4c0063710.1021/acs.jced.4c00637
Ravinder Sharma, Pamita Awasthi*, Manu Vatsal, Vandna Devi, Arti Sharma,  Ritu, Renu Dogra, Indra Bahadur*, Faruq Mohammad and Ahmed Abdullah Soleiman, 
{"title":"Insight into the Volumetric Properties, Acoustic Properties, Density Functional Theory (DFT) and Molecular Docking of Surface-Active Ionic Liquid (SAIL) [OMim][Br] with l-Asparagine and Glycyl-l-asparagine","authors":"Ravinder Sharma,&nbsp;Pamita Awasthi*,&nbsp;Manu Vatsal,&nbsp;Vandna Devi,&nbsp;Arti Sharma,&nbsp; Ritu,&nbsp;Renu Dogra,&nbsp;Indra Bahadur*,&nbsp;Faruq Mohammad and Ahmed Abdullah Soleiman,&nbsp;","doi":"10.1021/acs.jced.4c0063710.1021/acs.jced.4c00637","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00637https://doi.org/10.1021/acs.jced.4c00637","url":null,"abstract":"<p >Achieving an optimal design requires a detailed understanding of the interactions at the molecular level between drug molecules and biological membranes. This study focuses on examining the interaction between synthesized methyl imidazolium-based monocationic surface-active ionic liquid, 1-octyl-3-methylimidazolium bromide and how they interacted with glycyl-<span>l</span>-asparagine and <span>l</span>-asparagine. The density and the sound speed measurements were used to calculate thermodynamic parameters such as apparent molar volumes (<i>V</i><sub>ϕ</sub>) and apparent molar isentropic compression (<i>K</i><sub>ϕ,s</sub>). To enhance comprehension of the molecular interactions between amino acids and ILs in aqueous media, density functional theory (DFT) classical molecular docking (MD) simulations were used. With the help of computational simulations, it is possible to link the hydrophobicity of the amino acids to the kind and intensity of their interactions with ILs in aqueous solutions. This mechanism explains the direction and size of the solubility phenomena seen in [IL + amino acid + water] systems and is controlled by the balance between the competitive interactions of the IL cation, IL anion, and water with the amino acids. The results provide important implications for the design of ionic liquid-based solvents, particularly in tailoring them for specific biochemical applications where optimizing solute–solvent interactions is critical for enhancing system performance.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 3","pages":"1250–1276 1250–1276"},"PeriodicalIF":2.0,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00637","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600414","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}
引用次数: 0
Thermodynamic Properties and Internal Interaction Behavior of Carboxyl-Based Deep Eutectic Solvents with 1,4-Butylactone Binary Mixtures by a Combined Experimental and Calculation Method
IF 2 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-03-04 DOI: 10.1021/acs.jced.4c0069810.1021/acs.jced.4c00698
Jian Wang, Chengmiao Ma, Xinyi Ge, Zhenhai Zhong, Qingguo Zhang* and Ying Wei*, 
{"title":"Thermodynamic Properties and Internal Interaction Behavior of Carboxyl-Based Deep Eutectic Solvents with 1,4-Butylactone Binary Mixtures by a Combined Experimental and Calculation Method","authors":"Jian Wang,&nbsp;Chengmiao Ma,&nbsp;Xinyi Ge,&nbsp;Zhenhai Zhong,&nbsp;Qingguo Zhang* and Ying Wei*,&nbsp;","doi":"10.1021/acs.jced.4c0069810.1021/acs.jced.4c00698","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00698https://doi.org/10.1021/acs.jced.4c00698","url":null,"abstract":"<p >In this study, choline chloride ([ChCl]) and three dicarboxylic acids (ethanedioic acid dihydrate ([OA]), malonic acid ([MA]), and glutaric acid ([GA])) were used as raw materials to synthesize three carboxyl-based DESs ([ChCl:OA], [ChCl:MA], and [ChCl:GA]). The excess molar volume (<i>V</i><sup>E</sup>), the molar surface Gibbs energy (<i>g</i><sub>s</sub>), and the excess molar surface Gibbs energy (<i>g</i><sub>s</sub><sup>E</sup>) of DESs + 1, 4-butylactone ([GBL]) binary mixtures were calculated. Owing to the existence of van der Waals forces and hydrogen bonds in the binary mixture, the surface tension of the binary mixture declines as the temperature rises. Based on density functional theory, the interaction energies of all mixed systems can be sorted in the following order: |DESs + 2GBL| &gt; |2DESs + GBL| &gt; |DESs + GBL| &gt; |DESs|. Based on radial distribution functions, the Cl atom in [ChCl], the H<sub>2</sub> atom in [OA], the H<sub>3</sub> atom in [MA], and the H<sub>4</sub> atom in [GA] were investigated as reference sites to demonstrate that the interaction strength between the hydrogen bond acceptor (HBA) and hydrogen bond donor (HBD) was consistent across the three systems. These theoretical studies offer significant reference value for the application of various types of mixed systems.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 3","pages":"1325–1338 1325–1338"},"PeriodicalIF":2.0,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600413","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}
引用次数: 0
Solubility Measurements of Finerenone in Ten Monosolvents and Two Binary Solvent Mixtures
IF 2 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-03-03 DOI: 10.1021/acs.jced.5c0001110.1021/acs.jced.5c00011
Jia Lin, Yanfang Wu, Shengyuan Chang and Yan Liu*, 
{"title":"Solubility Measurements of Finerenone in Ten Monosolvents and Two Binary Solvent Mixtures","authors":"Jia Lin,&nbsp;Yanfang Wu,&nbsp;Shengyuan Chang and Yan Liu*,&nbsp;","doi":"10.1021/acs.jced.5c0001110.1021/acs.jced.5c00011","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00011https://doi.org/10.1021/acs.jced.5c00011","url":null,"abstract":"<p >The solubility of finerenone, a third-generation nonsteroidal mineralocorticoid receptor antagonist drug, was measured in 10 monosolvents (methanol, ethanol, isopropanol, methyl acetate, ethyl acetate, isopropyl acetate, acetone, 2-butanone, acetonitrile, and dichloromethane) and two binary solvent mixtures (methanol + water and acetonitrile + water). Measurements were conducted at temperatures ranging from 273.15 to 313.15 K using PAT tools. In the methanol + water system, water acted solely as an antisolvent. However, in the acetonitrile + water system, finerenone’s solubility exceeded its solubility in pure acetonitrile, reaching a maximum at a water mass fraction of approximately 0.2. To expand the applicability of the results, the experimental solubility data was correlated with the modified Apelblat model, the λh model, and the CNIBS/R-K model. The relative average deviation and root-mean-square deviation values indicate that the correlation results align well with the experimental data, and the modified Apelblat model proved the most suitable.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 3","pages":"1527–1536 1527–1536"},"PeriodicalIF":2.0,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600265","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}
引用次数: 0
Experimental Determination of CoSO4–Li2SO4–H2O Ternary Phase Diagram between 283.15 and 323.15 K
IF 2 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-03-02 DOI: 10.1021/acs.jced.4c0063610.1021/acs.jced.4c00636
Nino Patry, Nathalie Hébert, Valérie Peulon-Agasse, Arnault Lassin, Laurent Andre, Nicolas Couvrat and Yohann Cartigny*, 
{"title":"Experimental Determination of CoSO4–Li2SO4–H2O Ternary Phase Diagram between 283.15 and 323.15 K","authors":"Nino Patry,&nbsp;Nathalie Hébert,&nbsp;Valérie Peulon-Agasse,&nbsp;Arnault Lassin,&nbsp;Laurent Andre,&nbsp;Nicolas Couvrat and Yohann Cartigny*,&nbsp;","doi":"10.1021/acs.jced.4c0063610.1021/acs.jced.4c00636","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00636https://doi.org/10.1021/acs.jced.4c00636","url":null,"abstract":"<p >Solid–liquid equilibria of the ternary CoSO<sub>4</sub>–Li<sub>2</sub>SO<sub>4</sub>–H<sub>2</sub>O chemical system have been determined at <i>T</i> = 283.15, 298.15, 308.15, and 323.15 K using discontinuous isoperibolic thermal analysis, inductively coupled plasma–optical emission spectrometry, and X-ray powder diffraction. The phase diagram that has been experimentally constructed details the evolution of the solubility according to the chemical composition and temperature. The studied chemical system is characterized by solid-brine equilibria involving only simple salts. This makes it possible to define ranges of composition favoring the precipitation of one type of salt over another and thus to separate them by selective crystallization according to a starting composition. It also suggests that in a specific domain of composition, it is possible to crystallize either CoSO<sub>4</sub>.nH<sub>2</sub>O (<i>n</i> = 6 or 7 depending on temperature) or Li<sub>2</sub>SO<sub>4</sub>.H<sub>2</sub>O by increasing or decreasing the temperature. This is due to the opposite behavior of their solubility as a function of temperature. This work proposes a set of experimental data (solubilities, polysaturated points, and boundaries between triphasic and biphasic domains) that could be used to be integrated into a thermodynamic model.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 3","pages":"1490–1497 1490–1497"},"PeriodicalIF":2.0,"publicationDate":"2025-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600254","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}
引用次数: 0
Isobaric Vapor–Liquid Equilibrium of Methylcyclohexane + Toluene with Gamma-Valerolactone as a Biobased Entrainer and 1-Methylpyrrolidin-2-one as a Conventional Entrainer
IF 2 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-02-27 DOI: 10.1021/acs.jced.4c0050910.1021/acs.jced.4c00509
Dhoni Hartanto*, Boelo Schuur, Tim Schuttevaer, Anton A. Kiss and André B. de Haan, 
{"title":"Isobaric Vapor–Liquid Equilibrium of Methylcyclohexane + Toluene with Gamma-Valerolactone as a Biobased Entrainer and 1-Methylpyrrolidin-2-one as a Conventional Entrainer","authors":"Dhoni Hartanto*,&nbsp;Boelo Schuur,&nbsp;Tim Schuttevaer,&nbsp;Anton A. Kiss and André B. de Haan,&nbsp;","doi":"10.1021/acs.jced.4c0050910.1021/acs.jced.4c00509","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00509https://doi.org/10.1021/acs.jced.4c00509","url":null,"abstract":"<p >The isobaric vapor–liquid equilibrium (VLE) data of the binary mixture of methylcyclohexane (1) + toluene (2) at 101.3 kPa; the pseudoternary mixture of methylcyclohexane (1) + toluene (2) + gamma-valerolactone (GVL) (3) with the entrainer-to-feed ratio (E/F) = 1 (mass basis) at 50, 80, and 100 kPa, and E/F = 2 and 3 at 100 kPa; and the pseudoternary mixture of methylcyclohexane (1) + toluene (2) + 1-methylpyrrolidin-2-one (NMP) (3) with E/F = 1 at 100 kPa were measured using a Fischer Labodest VLE602 ebulliometer. The reliability of the experimental VLE data was tested and confirmed by Van Ness and Fredenslund thermodynamic consistency tests. The experimental results indicate that the presence of GVL and NMP increases the relative volatility of methylcyclohexane to toluene; therefore, both entrainers remove a close-boiling behavior in the mixture. Non-random two-liquid (NRTL) and universal quasi chemical (UNIQUAC) thermodynamic models were applied in the experimental data correlation to obtain the optimum binary interaction parameters. For the mixture involving GVL, the experimental VLE data were accurately correlated by NRTL and UNIQUAC. However, NRTL has more accurate results compared with UNIQUAC. For the mixture containing NMP, both the UNIQUAC and NRTL models show favorable regression results.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 3","pages":"1339–1351 1339–1351"},"PeriodicalIF":2.0,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00509","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600244","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}
引用次数: 0
Solid–Liquid Phase Equilibria of the Quaternary System Na+, K+, Mg2+(Ca2+)//SO42–-H2O at 363.2 K
IF 2 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-02-26 DOI: 10.1021/acs.jced.4c0067410.1021/acs.jced.4c00674
Ke Chen, Ying Zeng*, Bo Yang, Wenyu Yang, Qi Li, Changhao Wu and Xudong Yu, 
{"title":"Solid–Liquid Phase Equilibria of the Quaternary System Na+, K+, Mg2+(Ca2+)//SO42–-H2O at 363.2 K","authors":"Ke Chen,&nbsp;Ying Zeng*,&nbsp;Bo Yang,&nbsp;Wenyu Yang,&nbsp;Qi Li,&nbsp;Changhao Wu and Xudong Yu,&nbsp;","doi":"10.1021/acs.jced.4c0067410.1021/acs.jced.4c00674","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00674https://doi.org/10.1021/acs.jced.4c00674","url":null,"abstract":"<p >The solid–liquid phase equilibria of the quaternary systems Na<sup>+</sup>, K<sup>+</sup>, and Mg<sup>2+</sup>//SO<sub>4</sub><sup>2–</sup>-H<sub>2</sub>O and Na<sup>+</sup>, K<sup>+</sup>, and Ca<sup>2+</sup>//SO<sub>4</sub><sup>2–</sup>-H<sub>2</sub>O at 363.2 K were investigated by the isothermal dissolution method. The solubility and density of these systems were determined, and the corresponding phase diagrams were constructed based on the experimental data. The experimental results show that quaternary systems Na<sup>+</sup>, K<sup>+</sup>, and Mg<sup>2+</sup>(Ca<sup>2+</sup>)//SO<sub>4</sub><sup>2–</sup>-H<sub>2</sub>O are complex systems with double salts formed. Their phase diagrams both have 6 invariant points, 13 isothermal solubility curves, and 8 crystalline areas. Comparing quaternary system Na<sup>+</sup>, K<sup>+</sup>, Mg<sup>2+</sup>//SO<sub>4</sub><sup>2–</sup>-H<sub>2</sub>O at 298.2, 323.2, 348.2, and 363.2 K, it has been found that the crystalline areas of double salts 3Na<sub>2</sub>SO<sub>4</sub>·MgSO<sub>4</sub>, Na<sub>2</sub>SO<sub>4</sub>·MgSO<sub>4</sub>·4H<sub>2</sub>O and 6Na<sub>2</sub>SO<sub>4</sub>·7MgSO<sub>4</sub>·15H<sub>2</sub>O increased significantly with increase of temperature, while the crystalline area of K<sub>2</sub>SO<sub>4</sub> decreased, indicating that Na<sup>+</sup> and Mg<sup>2+</sup> are easier to be separated from the system, which is beneficial to the concentration and enrichment of K<sup>+</sup>. In addition, the interaction between Na<sup>+</sup>, K<sup>+</sup>, and Ca<sup>2+</sup> is complex in system Na<sup>+</sup>, K<sup>+</sup>, Ca<sup>2+</sup>//SO<sub>4</sub><sup>2–</sup>-H<sub>2</sub>O at 363.2 K, and it is easy to form double salts K<sub>2</sub>SO<sub>4</sub>·5CaSO<sub>4</sub>·H<sub>2</sub>O, K<sub>2</sub>SO<sub>4</sub>·CaSO<sub>4</sub>·H<sub>2</sub>O, Na<sub>2</sub>SO<sub>4</sub>·5CaSO<sub>4</sub>·3H<sub>2</sub>O, Na<sub>2</sub>SO<sub>4</sub>·3K<sub>2</sub>SO<sub>4</sub>, and Na<sub>2</sub>SO<sub>4</sub>·CaSO<sub>4</sub>.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 3","pages":"1508–1519 1508–1519"},"PeriodicalIF":2.0,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600294","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}
引用次数: 0
Solubility of Sodium Acetate in a Water + Acetonitrile Binary Solvent System and the Mixture Density
IF 2 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-02-25 DOI: 10.1021/acs.jced.4c0056310.1021/acs.jced.4c00563
Tien-Yu Hu,  and , Cheng-Hsiu Yu*, 
{"title":"Solubility of Sodium Acetate in a Water + Acetonitrile Binary Solvent System and the Mixture Density","authors":"Tien-Yu Hu,&nbsp; and ,&nbsp;Cheng-Hsiu Yu*,&nbsp;","doi":"10.1021/acs.jced.4c0056310.1021/acs.jced.4c00563","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00563https://doi.org/10.1021/acs.jced.4c00563","url":null,"abstract":"<p >This study presents the solubility and density of the binary system sodium acetate (NaOAc)–water and the ternary system NaOAc–water (H<sub>2</sub>O)–acetonitrile (ACN). The solubility was measured in the temperature range of 298.15–338.15 K, whereas the density was measured in the temperature range of 298.15–328.15 K. The electrolyte nonrandom two liquid (eNRTL) activity coefficient model is applied to model the solubility of NaOAc in water and in H<sub>2</sub>O–ACN. The model satisfactorily reproduces the solubility of NaOAc in water with two types of polymorphs: NaOAc anhydrous and NaOAc trihydrate. Although the eNRTL model also adequately represents the NaOAc solubility in H<sub>2</sub>O–ACN, the modeling results in terms of polymorphs need further experimental verification. The Clarke molar volume model is applied to model the solution density of the NaOAc–H<sub>2</sub>O and NaOAc–H<sub>2</sub>O–ACN. The model result showed excellent agreement with the data. The average absolute relative deviation between the model result and the data is 0.16% for the NaOAc–H<sub>2</sub>O system and 1.16% for the NaOAc–H<sub>2</sub>O–ACN system.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 3","pages":"1459–1468 1459–1468"},"PeriodicalIF":2.0,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600287","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}
引用次数: 0
Equilibrium Solubility, Thermodynamic Correlation, and Solvent Effects of Metamifop Form A in Pure Solvents and Binary Mixture Solvents
IF 2 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-02-24 DOI: 10.1021/acs.jced.4c0053310.1021/acs.jced.4c00533
Qi Zhao, Yongpeng Mou, Shichao Du, Ran He, Miaoxin Wang and Fumin Xue*, 
{"title":"Equilibrium Solubility, Thermodynamic Correlation, and Solvent Effects of Metamifop Form A in Pure Solvents and Binary Mixture Solvents","authors":"Qi Zhao,&nbsp;Yongpeng Mou,&nbsp;Shichao Du,&nbsp;Ran He,&nbsp;Miaoxin Wang and Fumin Xue*,&nbsp;","doi":"10.1021/acs.jced.4c0053310.1021/acs.jced.4c00533","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00533https://doi.org/10.1021/acs.jced.4c00533","url":null,"abstract":"<p >The solubility of Metamifop Form A was determined gravimetrically in nine pure solvents (including two antisolvents) and three binary mixture solvents in the temperature ranges of 278.15–303.15 and 278.15–313.15 K, respectively. A good correlation was established between the experimentally measured solubility data and data correlation models (including the λ<i>h</i> model, modified Apelblat model, Yaws model, and Apelblat–Jouyban–Acree model). The KAT-LSER model was used to fit the experimental data of Metamifop Form A in pure solvents at room temperature to analyze the solvent effect. Finally, Hirshfeld surface analysis (HS) and molecular electrostatic potential surfaces (MEPS) were employed to visualize intermolecular interactions and the charge distribution of Metamifop Form A.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 3","pages":"1449–1458 1449–1458"},"PeriodicalIF":2.0,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600345","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}
引用次数: 0
Solubility of Calcium Carbonate in Aqueous Monoethylene Glycol Mixtures under a Carbon Dioxide Atmosphere Using an Analytical Method
IF 2 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-02-24 DOI: 10.1021/acs.jced.4c0067010.1021/acs.jced.4c00670
Fedra A. V. Ferreira*, Éntony D. Dantas, Vitória C. Penha, Deborah C. Andrade, Leonardo Pereira and Osvaldo Chiavone-Filho, 
{"title":"Solubility of Calcium Carbonate in Aqueous Monoethylene Glycol Mixtures under a Carbon Dioxide Atmosphere Using an Analytical Method","authors":"Fedra A. V. Ferreira*,&nbsp;Éntony D. Dantas,&nbsp;Vitória C. Penha,&nbsp;Deborah C. Andrade,&nbsp;Leonardo Pereira and Osvaldo Chiavone-Filho,&nbsp;","doi":"10.1021/acs.jced.4c0067010.1021/acs.jced.4c00670","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00670https://doi.org/10.1021/acs.jced.4c00670","url":null,"abstract":"<p >Hydrate formation (low temperatures and high pressures) is a major concern in natural gas production as it can block pipelines and disrupt operations. Monoethylene glycol (MEG) is used to inhibit hydrates but reduces the solubility of salts like calcium carbonate (CaCO<sub>3</sub>), leading to precipitation and scaling in pipelines and equipment. This study experimentally determined aqueous CaCO<sub>3</sub> solubility under varying CO<sub>2</sub> pressures (101.3–214.6 kPa) at constant temperatures (278.15, 288.15, and 298.15 K). Additional experiments examined the CaCO<sub>3</sub> solubility in MEG–water mixtures at 298.15 K and under CO<sub>2</sub> pressures (101.3–214.6 kPa). Using a novel setup with jacketed glass cells and a thermostatic bath, excess CaCO<sub>3</sub> ensured a constant solid presence. Results showed increased solubility in the presence of CO<sub>2</sub> but a significant reduction with MEG. Thermodynamic modeling was performed for the H<sub>2</sub>O + CO<sub>2</sub> + CaCO<sub>3</sub> system, using the Pitzer model and OLI simulator, yielding good prediction results. A comprehensive literature review of CaCO<sub>3</sub> aqueous solubility data (273.25–368.15 K, 0.03–214.6 kPa) was compiled. The database was correlated with the Pitzer model, resulting in low deviations (AADmCaCO<sub>3</sub> = 0.14 mmol/kg). The Redlich–Kister expansion described accurately mixed solvent solubility data. The approach demonstrated broader applicability for the temperature and CO<sub>2</sub> pressure ranges of interest.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 3","pages":"1498–1507 1498–1507"},"PeriodicalIF":2.0,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00670","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600346","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}
引用次数: 0
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信