Journal of Chemical & Engineering Data最新文献_第4页

Modeling of the Solubility of 2-Ethyl or 2-tert-pentyl Anthraquinone in Organic Solvents 2-乙基或2-叔戊基蒽醌在有机溶剂中的溶解度模拟

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-09-03 DOI: 10.1021/acs.jced.5c00328

Junjie Wang, Lin Sheng, Yuyang Xing, Jian Deng and Guangsheng Luo*,

{"title":"Modeling of the Solubility of 2-Ethyl or 2-tert-pentyl Anthraquinone in Organic Solvents","authors":"Junjie Wang, Lin Sheng, Yuyang Xing, Jian Deng and Guangsheng Luo*, ","doi":"10.1021/acs.jced.5c00328","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00328","url":null,"abstract":"Hydrogen peroxide production via the Reidl-Pfleiderer process critically depends on the solubility of alkylated anthraquinones in the working solvents. Existing solubility prediction models suffer from limitations such as complex parametrization and poor interpretability. To address this, this study develops a boiling point correlation model (BPCM) that predicts 2-ethylanthraquinone (EAQ) solubility using solvent boiling points (TB) and temperature (T) between 303.15 and 343.15 K. Experimental solubility data for EAQ and 2-tert-pentylanthraquinone (TPAQ, an isomer mixture of 2-tert-pentylanthraquinone and 2-s-pentylanthraquinone with a mass ratio of 3:1) in aromatic solvents (toluene, xylenes, and trimethylbenzene) and tris(2-ethylhexyl) phosphate (TOP) were measured systematically via dynamic equilibrium methods. The BPCM achieved average relative deviations (ARD) of <5% for pure solvents and mixing solvents, surpassing Wilson/NRTL models in simplicity. Furthermore, a universal correlation bridged TPAQ to EAQ solubility (ARD < 1%), enabling direct TPAQ estimation from EAQ data. This work reduces experimental workloads by >90% while maintaining industrial-grade accuracy for EAQ and TPAQ solubility in aromatic and phosphate-based systems.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3870–3879"},"PeriodicalIF":2.1,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036366","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

Electrical Conductivity of (LiCl–KCl)eut.–PbCl2 Molten Mixtures （LiCl-KCl）eut的电导率。-PbCl2熔融混合物

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-09-02 DOI: 10.1021/acs.jced.5c00198

Alexander Salyulev, and , Alexei Potapov*,

{"title":"Electrical Conductivity of (LiCl–KCl)eut.–PbCl2 Molten Mixtures","authors":"Alexander Salyulev,  and , Alexei Potapov*, ","doi":"10.1021/acs.jced.5c00198","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00198","url":null,"abstract":"The electrical conductivity of molten (LiCl–KCl)eut.–PbCl2 has been measured from the liquidus temperature up to 901–994 K over the entire concentration range. Literature data on the (LiCl–KCl)–PbCl2 density were recalculated to approximate them for our eutectic system. Using the calculated density values, the (LiCl–KCl)eut.–PbCl2 molar conductivity was calculated. The specific electrical conductivity of molten (LiCl–KCl)eut.–PbCl2 was found to decrease with PbCl2 addition, while the molar conductivity increases. The molten PbCl2 molar electrical conductivity is greater than the LiCl–KCl eutectic conductivity. For all molten mixtures, the ln Λ vs. 1/T dependence has a nonlinear form (Λ─molar conductivity, T─absolute temperature). At 773 K, the molar conductivity has positive deviations from additive values. The deviations shift in the negative direction and increase as the temperature grows (−5.3% at 973 K). This indicates a change in the predominant mechanism of electricity transfer as the temperature increases. Using breakpoints, the liquidus line of this system has been built. The activation energy of molar electrical conductivity decreases up to the PbCl2 concentration of 30–40%, and then increases. The results are discussed by considering the available data on the structure of the melts.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3715–3726"},"PeriodicalIF":2.1,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036588","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

Liquid–Liquid Equilibrium Investigations and Thermodynamic Modeling of Ternary Mixtures (Propylene Carbonate + Toluene or Phenol + n-Hexane or n-Octane) at 293.2 K 293.2 K下三元混合物（碳酸丙烯酯+甲苯或苯酚+正己烷或正辛烷）的液-液平衡研究和热力学模型

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-09-01 DOI: 10.1021/acs.jced.5c00535

Sina Shekarsaraee*, Zeynab Mohammadi and Niyayesh Narimani Sabegh,

{"title":"Liquid–Liquid Equilibrium Investigations and Thermodynamic Modeling of Ternary Mixtures (Propylene Carbonate + Toluene or Phenol + n-Hexane or n-Octane) at 293.2 K","authors":"Sina Shekarsaraee*, Zeynab Mohammadi and Niyayesh Narimani Sabegh, ","doi":"10.1021/acs.jced.5c00535","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00535","url":null,"abstract":"The liquid–liquid equilibria (LLE) of four ternary systems (propylene carbonate (PC) + toluene or phenol + n-hexane or n-octane) were studied at 293.2 K and 101.3 kPa. The study aimed to assess the effectiveness of PC in extracting nonpolar and polar aromatic compounds from alkanes with molar weights similar to gasoline components. Tie-line data and mutual solubilities were determined using refractive index measurements, while cloud point titration was employed to define binary phase regions. Systems with toluene exhibited Type I LLE behavior, while those with phenol showed Type II behavior. Experimental tie-lines were correlated with NRTL and UNIQUAC models, yielding rmsd values below 1%, indicating excellent model accuracy. NRTL binary interaction parameters were validated via MATLAB GUI tools, and activity coefficients were calculated. Toluene exhibited negative deviations from Raoult’s law in both phases, whereas phenol showed negative deviations at low phenol concentrations, with positive deviations observed in the alkane phase. Distribution coefficients and selectivities confirmed the strong extraction ability of PC, particularly for phenol, which exhibited values significantly higher than those of toluene, highlighting the greater separation efficiency for polar aromatic compounds.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3825–3836"},"PeriodicalIF":2.1,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036431","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

Analysis of Solvation Effects in Lactic Acid Ester-Containing Systems at 288.2–308.2 K: Liquid–Liquid Equilibrium Experiments, Thermodynamic and Quantum Chemical Studies, and Interaction Mechanism Analysis 288.2-308.2 K下含乳酸酯体系的溶剂化效应分析：液-液平衡实验、热力学和量子化学研究以及相互作用机理分析

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-09-01 DOI: 10.1021/acs.jced.5c00310

Shaolong Dong, Lu Chen, Xuqiang Li, Yujie Zhen, Erkang Li, Siyu Zheng, Jingli Sun, Houchun Yan and Yingmin Yu*,

{"title":"Analysis of Solvation Effects in Lactic Acid Ester-Containing Systems at 288.2–308.2 K: Liquid–Liquid Equilibrium Experiments, Thermodynamic and Quantum Chemical Studies, and Interaction Mechanism Analysis","authors":"Shaolong Dong, Lu Chen, Xuqiang Li, Yujie Zhen, Erkang Li, Siyu Zheng, Jingli Sun, Houchun Yan and Yingmin Yu*, ","doi":"10.1021/acs.jced.5c00310","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00310","url":null,"abstract":"In the traditional lactic acid ester synthesis process, lactic acid and 4-methyl-2-pentanol (MIBC) under certain temperature and acidic conditions undergo an esterification reaction to produce 2-hydroxypropanoic acid-1,3-dimethylbutyl ester (DIHP) and water, forming a complex system containing lactic acid, MIBC, DIHP, and water. To investigate the mutual solubility of the substances in the system, the ternary liquid–liquid equilibrium (LLE) data for DIHP + lactic acid + water and water + MIBC + DIHP were determined at 288.2–308.2 K and 101.3 kPa in this paper. The measured experimental data were correlated with nonrandom two-liquid (NRTL) and universal quasi-chemical (UNIQUAC) models to obtain the binary interaction parameters between substances. In addition, parameter rationality was evaluated by using the GUI-MATLAB tool, and the conclusions indicated that these parameters were reliable. This will provide critical and reliable fundamental data points for constructing a more complete thermodynamic model that predicts the phase behavior of the quaternary system. Finally, this paper reveals the interaction mechanism between the substances at the microscopic level by combining the experimental results with quantum chemical calculations, which, in turn, reflect the solvation effects between the substances.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3759–3774"},"PeriodicalIF":2.1,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036577","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

Separation of Butyric Acid with Methyl Isobutyl Ketone and Zwitterionic Buffers (EPPS/MOPSO/HEPES/TAPS) Based on Liquid Liquid Equilibrium Experiments and a Quantum Chemistry Approach 基于液液平衡实验和量子化学方法的甲基异丁基酮与两性离子缓冲液（EPPS/MOPSO/HEPES/TAPS）分离丁酸

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-08-29 DOI: 10.1021/acs.jced.5c00293

Ming-Chen Lin, Saidah Altway*, Farah Meutia and Ardila Hayu Tiwikrama*,

{"title":"Separation of Butyric Acid with Methyl Isobutyl Ketone and Zwitterionic Buffers (EPPS/MOPSO/HEPES/TAPS) Based on Liquid Liquid Equilibrium Experiments and a Quantum Chemistry Approach","authors":"Ming-Chen Lin, Saidah Altway*, Farah Meutia and Ardila Hayu Tiwikrama*, ","doi":"10.1021/acs.jced.5c00293","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00293","url":null,"abstract":"The aim of this study is to examine the ATPS consisting of butyric acid, water, MIBK, and a biological buffer at T = 293.15 K and atmospheric pressure. The zwitterionic buffer effect as a green auxiliary agent was also investigated using four different biological buffers, i.e., N-[tris (hydroxymethyl)methyl]-3-aminopropanesulfonic acid (TAPS), 2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid (MOPSO), 4-(2-hydroxyethyl)-1-piperazine propanesulfonic acid (EPPS), and 2-(4-(2-hydroxyethyl)-1-piperazinyl)-ethanesulfonic acid (HEPES). Based on the experimental findings, the performance of extraction followed the sequence HEPES > MOPSO > EPPS > TAPS, which also indicated the effectiveness of buffering-out. Two thermodynamic models, the nonrandom two-liquid (NRTL) and the universal quasi-chemical (UNIQUAC), successfully correlated the experimental ATPS LLE data. The enthalpies of mixing were used to predict the sigma profile and energy interactions of butyric acid, water, MIBK, and the zwitterionic buffer. The molecular interaction via excess enthalpies of water and butyric acid was greater than that of MIBK and butyric acid. In addition, quantum chemical calculations were performed to study the interactions between MIBK–water and MIBK–butyric acid via the reduced density gradient (RDG). The results showed that the separation of butyric acid with MIBK from an aqueous solution was dominated by hydrogen bonding and vdW forces.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3737–3746"},"PeriodicalIF":2.1,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jced.5c00293","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036227","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

Physicochemical Characteristics for CO2-Loaded Aqueous Bis(3-aminopropyl)amine and Its Mixture with 2-Amino-2-methyl-1-propanol 负载co2的双（3-氨基丙基）胺及其与2-氨基-2-甲基-1-丙醇混合物的物理化学特性

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-08-29 DOI: 10.1021/acs.jced.5c00330

Mehul Darji, Chetna Shukla, Sukanta K. Dash* and Kalisadhan Mukherjee*,

{"title":"Physicochemical Characteristics for CO2-Loaded Aqueous Bis(3-aminopropyl)amine and Its Mixture with 2-Amino-2-methyl-1-propanol","authors":"Mehul Darji, Chetna Shukla, Sukanta K. Dash* and Kalisadhan Mukherjee*, ","doi":"10.1021/acs.jced.5c00330","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00330","url":null,"abstract":"Removal of CO2 from industrial exhaust gas is vital and is commonly achieved by using chemical absorption with newly formulated solvents. The density and viscosity of carbonated solutions are critical physicochemical properties for selecting an efficient solvent in the CO2 absorption processes. In this work, aqueous bis(3-aminopropyl)amine (APA) and its mixture with 2-amino-2-methyl-1-propanol (AMP) are considered to be promising absorbents for the CO2 capture process. New experimental density and viscosity data for CO2-loaded APA and APA + AMP mixtures were determined over a temperature range of 303.25–328.25 K and different CO2 concentrations pertaining to the gas absorption condition. The density and viscosity of the CO2-loaded APA and APA-AMP solvent systems were correlated using thermodynamics models, with parameters determined for different aqueous carbonated solvent compositions across the studied temperature range. The modeling results show that the percentage average absolute deviations (% AADs) between the experimental and model results of density were 0.03 for the ternary system (APA + H2O + CO2) and 0.13 for the quaternary system (APA + AMP + H2O + CO2). The % AADs between experimental and model viscosity data are 0.88 and 2.97, respectively. The obtained results provide valuable insights into the development of amine-based solvents for efficient CO2 capture applications.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3570–3580"},"PeriodicalIF":2.1,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036264","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

Phase Equilibrium Measurements and Thermodynamic Modeling of CO2 + Diethyl Carbonate and CO2 + Diethyl Carbonate + Ethanol Systems CO2 +碳酸二乙酯和CO2 +碳酸二乙酯+乙醇体系的相平衡测量和热力学建模

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-08-29 DOI: 10.1021/acs.jced.5c00428

Felipe P. Hardt, , , Paulo B. Cleto, , , Gabriela C. de Godoi, , , Luís R. S. Kanda, , , Alexandre F. Santos, , and , Marcos L. Corazza*,

{"title":"Phase Equilibrium Measurements and Thermodynamic Modeling of CO2 + Diethyl Carbonate and CO2 + Diethyl Carbonate + Ethanol Systems","authors":"Felipe P. Hardt, , , Paulo B. Cleto, , , Gabriela C. de Godoi, , , Luís R. S. Kanda, , , Alexandre F. Santos, , and , Marcos L. Corazza*, ","doi":"10.1021/acs.jced.5c00428","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00428","url":null,"abstract":"This study presents new vapor–liquid equilibrium measurements and thermodynamic modeling for the binary system CO2 + diethyl carbonate (DEC) and the ternary system CO2 + DEC + ethanol. DEC is a promising biobased compound, applicable as a fuel additive and chemical intermediate. Its sustainable production through CO2-ethanol carbonylation has garnered interest under carbon capture and utilization frameworks. Using a high-pressure visual synthetic method, we measured phase transitions over a range of 30–80 °C and CO2 mole fractions from 0.50 to 0.90. The data were modeled using the Peng–Robinson equation of state with a van der Waals quadratic mixing rule (vdW2), showing excellent agreement (average absolute deviations ≤2.1 bar for binaries and ≤4.7 bar for ternaries). This contribution delivers a consistent data set for the ternary CO2 + DEC + ethanol system, aiding thermodynamic modeling and contributing to the development of clean technologies in the biofuels and sustainable chemical sectors.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"4080–4090"},"PeriodicalIF":2.1,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jced.5c00428","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242086","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

Comparative Evaluation of Thermophysical and Acoustical Properties of Binary Mixtures of Cumene + Methyl Acetate and Cumene + Ethyl Acetate over the Range of Molar Compositions and Temperatures from 298.15 to 318.15 K: Experimental Measurements and Application of Deviation Modeling 在298.15 ~ 318.15 K的摩尔组成和温度范围内，异丙烯+乙酸甲酯和异丙烯+乙酸乙酯二元混合物的热物理和声学性能的比较评价：实验测量和偏差模型的应用

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-08-28 DOI: 10.1021/acs.jced.5c00053

Padmanaban Radhakrishnan, Gayathri Ahobilam, Seema Kapoor, Gopalan Anantha Iyengar*, Dong-Eun Lee, Venkatramanan Kannan*, Vaithinathan Karthikeyan, Dani Samer Assi and Vellaisamy A. L. Roy,

{"title":"Comparative Evaluation of Thermophysical and Acoustical Properties of Binary Mixtures of Cumene + Methyl Acetate and Cumene + Ethyl Acetate over the Range of Molar Compositions and Temperatures from 298.15 to 318.15 K: Experimental Measurements and Application of Deviation Modeling","authors":"Padmanaban Radhakrishnan, Gayathri Ahobilam, Seema Kapoor, Gopalan Anantha Iyengar*, Dong-Eun Lee, Venkatramanan Kannan*, Vaithinathan Karthikeyan, Dani Samer Assi and Vellaisamy A. L. Roy, ","doi":"10.1021/acs.jced.5c00053","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00053","url":null,"abstract":"The viscosity (η), activation energy (Ea), density (ρ), ultrasonic velocity (U), and refractive index (nD) were determined for binary liquid mixtures of cumene (CM, an alkylbenzene) with ethyl acetate (EA) or methyl acetate (MA) over different mole fractions of CM (0.08–0.87) in a wide temperature range (298.15–313.15 K). The increasing trend in η with the mole fraction of CM was correlated with the strengthening of the molecular interactions between the constituent components. Various theoretical models were utilized to predict the deviation in the properties of the binary mixtures over the compositions. Typically, the Kandoll and Monroe models predicted lower values for η, while models like Gruenberg and Nissan suggested higher values for the CM + MA binary mixture. Likewise, the usefulness of the models in predicting other properties is detailed. The average percentage of deviation (APD) was used to predict the most suitable model for η, U, and nD. The various acoustical properties and excess parameters were calculated and interpreted in terms of charge transfer, dipole–dipole, and dipole-induced dipole interactions. The results suggested that the presence of both aryl and aliphatic moieties in CM contributed to the intermolecular interactions with nearly nonpolar (EA/MA) molecules.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3491–3508"},"PeriodicalIF":2.1,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036676","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

Comprehensive Physicochemical Investigation of the Water-Soluble Adduct of C60 with l-Methionine (C60(C5H11NO2S)3): Important Data for Further Applications C60与l-蛋氨酸水溶性加合物（C60(C5H11NO2S)3）的综合理化研究：进一步应用的重要数据

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-08-27 DOI: 10.1021/acs.jced.5c00146

Konstantin N. Semenov*, Ali Mlhem, Alexander V. Akentiev, Dmitry A. Nerukh, Natalia V. Petukhova, Ilnaz T. Rakipov, Kirill V. Timoshchuk, Gleb O. Iurev, Andrey V. Petrov, Igor V. Murin, Nikolay A. Charykov, Olga S. Vezo, Anastasia V. Penkova, Dilafruz K. Kholmurodova, Jasur A. Rizaev, Aziz S. Kubaev and Vladimir V. Sharoyko*,

{"title":"Comprehensive Physicochemical Investigation of the Water-Soluble Adduct of C60 with l-Methionine (C60(C5H11NO2S)3): Important Data for Further Applications","authors":"Konstantin N. Semenov*, Ali Mlhem, Alexander V. Akentiev, Dmitry A. Nerukh, Natalia V. Petukhova, Ilnaz T. Rakipov, Kirill V. Timoshchuk, Gleb O. Iurev, Andrey V. Petrov, Igor V. Murin, Nikolay A. Charykov, Olga S. Vezo, Anastasia V. Penkova, Dilafruz K. Kholmurodova, Jasur A. Rizaev, Aziz S. Kubaev and Vladimir V. Sharoyko*, ","doi":"10.1021/acs.jced.5c00146","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00146","url":null,"abstract":"This work is devoted to the study of the physicochemical properties of the water-soluble adduct fullerene C60-l-methionine. The adduct was characterized using 13C solid-state NMR spectroscopy, IR spectroscopy, elemental analysis, UV/vis spectroscopy, and HPLC. The measured physicochemical properties included density, viscosity, refraction, electrical conductivity, speed of sound, surface properties of aqueous solutions, nanoparticle size distribution in water, the molecular dynamics simulation of the association of C60-Met molecules in water and isotonic saline (0.15 M NaCl solutions), the study of solubility in binary C60-Met–H2O and ternary C60-Met–NaCl–H2O systems, as well as their distribution in the n-octan-1-ol–water system.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3837–3850"},"PeriodicalIF":2.1,"publicationDate":"2025-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036254","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

Measurements of the Mean Activity Coefficients of NaBr in NaBr–SrBr2–H2O Ternary Solutions at 318.15 K and Applications in Prediction of Phase Equilibria 318.15 K下NaBr - srbr2 - h2o三元溶液中NaBr平均活度系数的测定及其在相平衡预测中的应用

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-08-27 DOI: 10.1021/acs.jced.5c00413

Rong Yang, Shi-Hua Sang*, Yan Feng and Xiao-Tian Tan,

{"title":"Measurements of the Mean Activity Coefficients of NaBr in NaBr–SrBr2–H2O Ternary Solutions at 318.15 K and Applications in Prediction of Phase Equilibria","authors":"Rong Yang, Shi-Hua Sang*, Yan Feng and Xiao-Tian Tan, ","doi":"10.1021/acs.jced.5c00413","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00413","url":null,"abstract":"The mean activity coefficients of NaBr in the NaBr–SrBr2–H2O ternary solution at 318.15 K were investigated by using the cell potential method. Sodium- and bromide-selective electrodes were used to measure the cell potentials of the NaBr–H2O solutions. The standard cell potential (E0) and electrode response slope (κ) were derived from these measurements. Subsequently, the mean activity coefficients of NaBr in the NaBr–SrBr2–H2O system were determined for a total ionic strength range of 0.01 to 2.00 mol·kg– 1. The ionic strength fraction of SrBr2 (yb) was set to 0.0, 0.2, 0.4, 0.6, or 0.8. Using mean activity coefficents and the Pitzer model, we used a programming solver to fit the Pitzer ion interaction parameters θNa+,Sr2+ and ψNa+,Sr2+,Br−. The mean activity coefficients of SrBr2, the osmotic coefficient Φ, the water activity aw, and the excess Gibbs free energy GE of the mixed solution were calculated. Additionally, the solubility of the ternary system was modeled using the Pitzer model. The predicted values were compared with experimental data at 308.2 and 323 K, confirming the reliability of the modeled results and the good adaptability of the mixed ion interaction parameters for solubility prediction.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3656–3664"},"PeriodicalIF":2.1,"publicationDate":"2025-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036668","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