Journal of Chemical & Engineering Data最新文献_第8页

Effective Thermophysical Constants of Thousands of Fluids. I: Critical Temperature, Critical Pressure, Critical Density, and Acentric Factor 数千种流体的有效热物理常数。I：临界温度、临界压力、临界密度和离心系数

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-07-30 DOI: 10.1021/acs.jced.5c00110

Xiaoxian Yang*, and , Markus Richter,

{"title":"Effective Thermophysical Constants of Thousands of Fluids. I: Critical Temperature, Critical Pressure, Critical Density, and Acentric Factor","authors":"Xiaoxian Yang*,  and , Markus Richter, ","doi":"10.1021/acs.jced.5c00110","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00110","url":null,"abstract":"Thermophysical constants of pure fluids, including critical temperature, Tc, critical pressure, pc, critical density, ρc, and acentric factor, ω, are fundamental for calculating thermophysical properties over wide pressure and temperature ranges. However, complete sets of (Tc, pc, ρc, and ω) values, along with traceable determination methods and careful evaluations, are available only for a limited number of fluids in commonly used databases. To address this gap, we compiled, examined, and fitted complete (Tc, pc, ρc, ω) values of 1422 pure fluids, mainly from three sources: NIST’s REFPROP 10.0 database, NIST’s ThermoData Engine 10 and Dortmund Data Bank 2023. The fitting was carried out using the experimental temperature, pressure, and density (T, p, ρ) data and saturated temperature and pressure (Tsat, psat) data, primarily with the Yang-Frotscher-Richter EoS. The results should be considered optimized values that best match experimental data, rather than absolute physical constants. The reliability of each value was assessed to guide future experimental research. This study is the first in a series aimed at determining effective thermophysical constants of thousands of fluids for the accurate calculation of all important thermophysical properties. The results will be implemented in the software OilMixProp and Ebsilon for practical applications.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 8","pages":"2911–2946"},"PeriodicalIF":2.1,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jced.5c00110","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826121","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 and Electrochemical Properties of Quaternary Ammonium-Salt-Based Deep Eutectic Solvents 季铵盐基深共晶溶剂的热力学和电化学性质

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-07-30 DOI: 10.1021/acs.jced.5c00210

Xin Wen, Chengmiao Ma and Jian Wang*,

{"title":"Thermodynamic and Electrochemical Properties of Quaternary Ammonium-Salt-Based Deep Eutectic Solvents","authors":"Xin Wen, Chengmiao Ma and Jian Wang*, ","doi":"10.1021/acs.jced.5c00210","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00210","url":null,"abstract":"As novel solvents possessing numerous unique properties and promising application prospects, deep eutectic solvents (DESs) hold significant importance in the field of green chemistry and sustainable development. In this study, tetraethylammonium bromide (TEAB) was selected as the hydrogen bond acceptor (HBA), and ethylene glycol (EG), levulinic acid (LA), and lactic acid (EA) were selected as the hydrogen bond donors (HBD) for the synthesis of a series of DESs. The volumetric properties, surface tension properties, electrical conductivity properties, and electrochemical windows of these DESs were systematically investigated. Thermodynamic parameters such as the thermal expansion coefficient, molecular volume, molar volume, molar surface Gibbs energy, and molar electrical conductivity were calculated based on experimental data for the density, surface tension, and electrical conductivity. The electrochemical potential windows (EPW) of all DESs were arranged in the following order: [TEAB:4EG] and [TEAB:6EG] (EPW = 3 V) > [TEAB:6LA] (EPW = 2.8 V) > [TEAB:4LA] (EPW = 2.3 V) > [TEAB:6EA] (EPW = 2.2 V) > [TEAB:4LA] (EPW = 2 V). Therefore, this study provides important theoretical support for the design and potential application of quaternary ammonium-salt-based DESs by further studying the thermodynamic properties of DESs.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 8","pages":"3140–3147"},"PeriodicalIF":2.1,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826221","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

Solid and Liquid Phase Equilibrium in the Quinary System LiCl–Li2SO4–LiBO2–Li2B4O7–H2O at 323.15 K LiCl-Li2SO4-LiBO2-Li2B4O7-H2O在323.15 K下的固液相平衡

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-07-30 DOI: 10.1021/acs.jced.5c00204

Hongyu Qi, Jiaxin Han, Lin Xing, Jia Xu, Yushan Liu, Xun Wang, Tao Zhang, Yong Ma* and Lingzong Meng*,

{"title":"Solid and Liquid Phase Equilibrium in the Quinary System LiCl–Li2SO4–LiBO2–Li2B4O7–H2O at 323.15 K","authors":"Hongyu Qi, Jiaxin Han, Lin Xing, Jia Xu, Yushan Liu, Xun Wang, Tao Zhang, Yong Ma* and Lingzong Meng*, ","doi":"10.1021/acs.jced.5c00204","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00204","url":null,"abstract":"The phase equilibrium of the quinary system LiCl–Li2SO4–LiBO2–Li2B4O7–H2O at 323.15 K was studied with an isothermal dissolution method. The dry-salt phase diagram of the quinary system consists of one invariant point saturated with LiCl·H2O, Li2B4O7·3H2O, and LiBO2·2H2O, three univariant curves, and three crystallization regions saturated with Li2SO4·H2O corresponding to LiCl·H2O, Li2B4O7·3H2O, and LiBO2·2H2O. The J(H2O), J(Li2SO4), refractive index, and pH value change gradually with the changing concentration. Combining the equilibrium constants for boron-containing species, the pH values, and concentration of total boron, the boron-containing species distributions in the mixed solution in the system were calculated. The concentrations of B3O3(OH)52– and B5O6(OH)4– are very low and can be neglected. The boron-containing species distributions are mainly affected by m(LiCl) in the solution but less by m(Li2SO4). The results of the phase diagram and boron-containing species distribution in the quinary system can provide fundamental thermodynamic data for the extraction of lithium borate from brines.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 8","pages":"3428–3435"},"PeriodicalIF":2.1,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826202","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

Correction to “Volumetric and Ultrasonic Studies for the Binary Mixture (1,4-Dioxane + Chloroform) at T = 295.15, 298.15, 301.15, 304.15, 307.15, 310.15, and 313.15 K” 对“在T = 295.15, 298.15, 301.15, 304.15, 307.15, 310.15和313.15 K时二元混合物（1,4-二氧六环+氯仿）的体积和超声波研究”的修正

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-07-29 DOI: 10.1021/acs.jced.5c00466

Taoufik Kouissi*, Adel Toumi and Moncef Bouanz,

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Enhancement of Surfactants on Performance of PEG 400/Salt Aqueous Two-Phase System 表面活性剂对peg400 /盐双水相体系性能的增强作用

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-07-29 DOI: 10.1021/acs.jced.5c00286

Qingxia Zhou, Yanrong Cheng, Delan Ge and Xia Guo*,

{"title":"Enhancement of Surfactants on Performance of PEG 400/Salt Aqueous Two-Phase System","authors":"Qingxia Zhou, Yanrong Cheng, Delan Ge and Xia Guo*, ","doi":"10.1021/acs.jced.5c00286","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00286","url":null,"abstract":"PEG/salt aqueous two-phase systems (ATPSs) are the most common ATPSs because they are nontoxic, biocompatible, and inexpensive; however, the limited polarity difference between the two phases hinders their application. Although increasing the molecular weight of PEG can increase the polarity difference between the two phases, the significant viscosity of the PEG phase makes mass transfer difficult once the PEG molecular weight is too high. In the present study, we focus on enhancing the performance of low-molecular-weight PEG (PEG 400)/salt ATPS by using different ionic surfactants as adjuvants; the surfactants include anionic surfactants sodium dodecyl sulfate and sodium dodecyl benzenesulfonate, cationic surfactant dodecyl trimethylammonium bromide, and zwitterionic surfactant N-dodecyl-N, N-dimethyl-3-ammonio-1-propanesulfonate. It is found that all of these surfactants can promote the PEG 400/salt ATPS formation, but their effects on the ATPS extraction performance are different. By using tryptophan and vanillin as model extracts, it is found that the anionic and zwitterionic surfactants significantly enhance the extraction performance of PEG 400/salt ATPS, while the cationic surfactant significantly reduces the ATPS extraction performance. These results illustrate the potential of anionic and zwitterionic surfactants as adjuvants in enhancing the performance of low-molecular-weight PEG/salt ATPS.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 8","pages":"3344–3353"},"PeriodicalIF":2.1,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826089","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

Thermo-Acoustic Properties of Propiophenone with Alkyl (C3–C5) Ethanoate at Different Temperatures, T = 303.15, 308.15, and 313.15 K 不同温度（T = 303.15, 308.15和313.15 K）下丙烯酮与烷基（C3-C5）乙醇酸酯的热声性质

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-07-29 DOI: 10.1021/acs.jced.5c00084

Santosh Kumar Bindhani*, Yashobanta Kumar Mohanty and Biswajit Dalai,

{"title":"Thermo-Acoustic Properties of Propiophenone with Alkyl (C3–C5) Ethanoate at Different Temperatures, T = 303.15, 308.15, and 313.15 K","authors":"Santosh Kumar Bindhani*, Yashobanta Kumar Mohanty and Biswajit Dalai, ","doi":"10.1021/acs.jced.5c00084","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00084","url":null,"abstract":"Densities (ρ) and sound velocities (u) were experimentally measured for the liquid mixtures of propiophenone (PP) + (C3–C5) alkyl ethanoate (/alkyl acetate) over the whole composition range at temperatures of 303.15, 308.15, and 313.15 K. Acoustic impedance, Z, isentropic compressibility, βs, and intermolecular free length, Lf, were calculated from experimental values of ρ and u, and their corresponding excess properties, i.e. excess molar volume VE, deviations in the speed of sound, Δu, acoustic impedance, ΔZ, isentropic compressibility, Δβs, and intermolecular free length, ΔLf, were calculated and fitted with the Redlich–Kister equation. The type of interaction occurring between components in these binary mixtures were discussed based on these deviation/excess properties as functions of temperature (T) and composition (X1). In addition, ρ and u data were correlated with the Jouyban–Acree model, and their interaction constants, along with their standard deviations, were also calculated. Furthermore, central composite design (CCD) based response surface methodology (RSM) was employed to develop predictive model equations for the thermodynamic properties. The observed strong interactions between unlike molecules were attributed to interstitial accommodation and dipole–dipole interactions within liquid mixtures.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 8","pages":"2985–2995"},"PeriodicalIF":2.1,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826180","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

Machine Learning Prediction of Critical Micellar Concentration Using Electrostatic and Structural Properties as Descriptors 使用静电和结构性质作为描述符的临界胶束浓度的机器学习预测

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-07-29 DOI: 10.1021/acs.jced.5c00388

Gabriel D. Barbosa*, and , Alberto Striolo,

{"title":"Machine Learning Prediction of Critical Micellar Concentration Using Electrostatic and Structural Properties as Descriptors","authors":"Gabriel D. Barbosa*,  and , Alberto Striolo, ","doi":"10.1021/acs.jced.5c00388","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00388","url":null,"abstract":"Understanding and predicting surfactants’ critical micelle concentration (CMC) remains a key challenge for the rational design of functional amphiphiles. In this work, we develop a deep learning framework to predict CMCs using quantum chemically derived descriptors, focusing on electrostatic surface potential (ESP) and structural features. We employ a comprehensive temperature-dependent data set comprising over 1300 CMC values across diverse surfactant classes. Fourteen molecular descriptors are extracted via density functional theory (DFT) calculations and used as input, alongside temperature. A fully connected neural network trained on these features yields accurate predictions, achieving performance comparable to previously published graph-based models. To support model interpretability, we explicitly assessed ESP distributions for representative surfactants. SHapley Additive exPlanations (SHAP) and partial dependence analyses reveal that molecular volume, ESP variance, and solvation free energy are the dominant predictors, aligning with established thermodynamic theories. These results demonstrate that DFT-derived electrostatic and geometric descriptors can enable robust and interpretable CMC prediction, offering a physically grounded alternative to black-box models. The methodology and insights presented here may also inform the design of nanostructured soft materials, including surfactant-assisted platforms for hydrogen storage.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"4019–4030"},"PeriodicalIF":2.1,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242088","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

Investigation of the Dissolution Behavior of Diludine in Monosolvents: Solid–Liquid Equilibrium Determination, Model Correlation, and Thermodynamic Analysis 二苯定在单溶剂中溶解行为的研究：固液平衡测定、模型关联和热力学分析

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-07-29 DOI: 10.1021/acs.jced.5c00370

Yajun Li, Aoxiang Xu, Jili Zheng, Xianhe Deng, Can Hu, Jun Zhu* and Kui Wu*,

{"title":"Investigation of the Dissolution Behavior of Diludine in Monosolvents: Solid–Liquid Equilibrium Determination, Model Correlation, and Thermodynamic Analysis","authors":"Yajun Li, Aoxiang Xu, Jili Zheng, Xianhe Deng, Can Hu, Jun Zhu* and Kui Wu*, ","doi":"10.1021/acs.jced.5c00370","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00370","url":null,"abstract":"Diludine and its derivatives are important precursors widely employed in the design and synthesis of dihydropyridine calcium channel blocker (CCB) drugs. The solid–liquid-phase equilibrium data and dissolution properties of diludine can provide fundamental thermodynamic data for the synthesis, separation, and further study of CCBs in the industry as well as the academic arena. The solubility of diludine in 16 pure solvents, including eight alcohols, three ketones, three esters, toluene, and acetonitrile from 272.15 to 323.65 K under atmospheric pressure, was measured using the gravimetric method. The solid–liquid equilibrium curve of diludine indicated an increasing trend with an increase in the temperature. The solvent polarity is a critical factor influencing the solubility behavior, but it is not the only one. Four thermodynamic models (i.e., the modified Apelblat model, λh model, NRTL model, and Wilson model) were used to correlate the solubility data. The Wilson model showed the most satisfactory agreement. Furthermore, the dissolution thermodynamic properties (ΔdisS, ΔdisH, and ΔdisG) of diludine in selected solvents were estimated on the basis of thermodynamic relations and the regressed Wilson model.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 8","pages":"3467–3477"},"PeriodicalIF":2.1,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826088","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

A Study on the Equilibrium System of CdBr2–l-Proline (trans-4-OH-l-Proline)–H2O at 298.15 K and the Standard Molar Enthalpies of Formation of Their Double Salts 298.15 K下cdbr2 -l-脯氨酸（反式-4- oh -l-脯氨酸）-H2O平衡体系及其双盐标准摩尔生成焓的研究

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-07-27 DOI: 10.1021/acs.jced.5c00319

Dong-qin Bi, Shu-han Li, Xue-jia Zhang, Zi-xiao Zhao, Qi-chao Yang* and Zhan-ping Qiao,

{"title":"A Study on the Equilibrium System of CdBr2–l-Proline (trans-4-OH-l-Proline)–H2O at 298.15 K and the Standard Molar Enthalpies of Formation of Their Double Salts","authors":"Dong-qin Bi, Shu-han Li, Xue-jia Zhang, Zi-xiao Zhao, Qi-chao Yang* and Zhan-ping Qiao, ","doi":"10.1021/acs.jced.5c00319","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00319","url":null,"abstract":"Two-phase equilibrium of ternary systems of CdBr2–l-proline/(4-OH-l-proline)–H2O at T = 298.15 K is studied. Their isothermal solution equilibrium phase diagrams have been drawn based on the solubility data. Two double salts (Cd(C5H9NO2)Br2·H2O and Cd(C5H9NO3)Br2) have been found by the Schrienemakers method in phase diagrams, and they are all congruently soluble in water. Both of them have been synthesized and characterized by powder XRD and TG-DTG. For the first time, enthalpies of solution of Cd(C5H9NO2)Br2·H2O and Cd(C5H9NO3)Br2 are measured in water, and their standard molar enthalpies of formation at 298.15 K are calculated by designing thermochemical cycles according to the Hess law. By comparison, it is found that the region of infinite dissolution appears in the ternary system of CdBr2–l-proline–H2O at 298.15 K. If the composition of the solution is in this region, there is no crystal when the water evaporates and only a viscous mixture can be obtained.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 8","pages":"3458–3466"},"PeriodicalIF":2.1,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144826162","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

Novel HEMA-Based Deep Eutectic Solvents: Synthesis, Physical Properties, and Their Application as Lipogels 新型hema基深共晶溶剂：合成、物理性质及其作为脂凝胶的应用

IF 2.1 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-07-25 DOI: 10.1021/acs.jced.5c00306

Hussein A. Kaka, Karzan A. Omar* and Rahmat Sadeghi,

引用次数: 0