Journal of Chemical & Engineering Data最新文献_第7页

Experimental and Thermodynamic Calculations on the Extraction and Separation of a 2,2,2-Trifluoroethanol + Water System Using Imidazole-Based Ionic Liquids 咪唑基离子液体萃取分离2,2,2-三氟乙醇+水体系的实验及热力学计算

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-24 DOI: 10.1021/acs.jced.4c0052010.1021/acs.jced.4c00520

Yixin Ma*, Xingfeng Sun, Shu Wang, Lianzheng Zhang, Jun Gao, Shanshan Liu* and Yinglong Wang,

{"title":"Experimental and Thermodynamic Calculations on the Extraction and Separation of a 2,2,2-Trifluoroethanol + Water System Using Imidazole-Based Ionic Liquids","authors":"Yixin Ma*, Xingfeng Sun, Shu Wang, Lianzheng Zhang, Jun Gao, Shanshan Liu* and Yinglong Wang, ","doi":"10.1021/acs.jced.4c0052010.1021/acs.jced.4c00520","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00520https://doi.org/10.1021/acs.jced.4c00520","url":null,"abstract":"Traditional methods prove challenging for separating 2,2,2-trifluoroethanol (TFE) from water due to the formation of an azeotrope. In order to be able to separate them effectively, five ILs were composed using three imidazolium ions ([EMIM]+, [BMIM]+, and [HMIM]+) as cations and bis(trifluoromethanesulfonyl)imide salt ([NTf2]−) and hexafluorophosphate salt ([PF6]−) as anions and were used as extractants for liquid–liquid extraction. And its liquid–liquid equilibrium (LLE) data of the ternary system of TFE + water + ILs were determined at 308.15 K and 101.325 kPa. The results showed that the selected ILs were able to achieve effective separation from a phase equilibrium point of view. Subsequently, the NRTL model was used to correlate the liquid–liquid equilibrium data obtained from the experiment to obtain the binary interaction parameters of the system. In addition, the σ-profiles of TFE, water, and related cations and anions of ILs were calculated, then the strength of the extraction ability for the adopted ILs was demonstrated by the interactions. The experimental results obtained can provide a basis for subsequent research on extracting fluoro alcohol and water azeotropes.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"1075–1082 1075–1082"},"PeriodicalIF":2.0,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143397314","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 Study on Binary (Solid + Liquid) Equilibrium and Solubility Analysis of 2-Aminopyrimidine in 17 Organic Solvents at Temperatures Ranging from 272.65 to 323.35 K 温度272.65 ~ 323.35 K 17种有机溶剂中2-氨基嘧啶二元（固+液）平衡及溶解度的实验研究

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-24 DOI: 10.1021/acs.jced.4c0067310.1021/acs.jced.4c00673

Bin Ou, Lemei Huang, Shi Su, Yanyan Huang, Zhijia Wang, Xiaobing Liu* and Kui Wu*,

{"title":"Experimental Study on Binary (Solid + Liquid) Equilibrium and Solubility Analysis of 2-Aminopyrimidine in 17 Organic Solvents at Temperatures Ranging from 272.65 to 323.35 K","authors":"Bin Ou, Lemei Huang, Shi Su, Yanyan Huang, Zhijia Wang, Xiaobing Liu* and Kui Wu*, ","doi":"10.1021/acs.jced.4c0067310.1021/acs.jced.4c00673","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00673https://doi.org/10.1021/acs.jced.4c00673","url":null,"abstract":"In this work, the solid–liquid equilibrium solubility and the impact of different solvents on 2-aminopyrimidine were explored across 17 distinct single-solvent systems, including methanol, ethanol, n-propanol, isopropanol, n-butanol, isobutanol, n-pentanol, isopentanol, ethyl acetate, butanone, 2-pentanone, acetone, acetonitrile, ethyl formate, methyl acetate, cyclopentanone, and cyclohexanone, at atmospheric pressure and temperatures ranging from 272.65 to 323.35 K. It was observed that in all these solvents, solubility increases as the temperature rises. At 298.15 K, the molar solubility sequence in the solvents is as follows: cyclopentanone > cyclohexanone > ethyl formate > methanol > ethyl acetate > butanone > methyl acetate > acetone > n-propanol > ethanol > 2-pentanone > n-butanol > isobutanol > isopropanol > isopentanol > n-pentanol > acetonitrile. The solubility data obtained from experiments were fitted using four models: the modified Apelblat model, the Buchowski–Ksiazaczak λh model, the NRTL model, and the Wilson model, all of which demonstrated a good fit. The modified Apelblat model yielded the most accurate correlations, as indicated by the lowest average ARD and RMSD values. Furthermore, using the Wilson model, the thermodynamic properties of the mixing process of 2-aminopyrimidine in the chosen solvents were calculated, revealing that the mixing was spontaneous and primarily driven by entropy. The results of this study provide valuable insights for the purification, crystallization, and industrial application of 2-aminopyrimidine and similar compounds.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"1096–1108 1096–1108"},"PeriodicalIF":2.0,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143397315","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

Viscosity Measurements of Endothermic Propellant EHF-TU and Aviation Kerosene RP-3 under Supercritical Pressures 吸热推进剂EHF-TU和航空煤油RP-3在超临界压力下的粘度测量

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-23 DOI: 10.1021/acs.jced.4c0053910.1021/acs.jced.4c00539

Yinlong Liu, Guoqiang Xu, Shenzhou Shi, Ruoyu Wang and Yanchen Fu*,

{"title":"Viscosity Measurements of Endothermic Propellant EHF-TU and Aviation Kerosene RP-3 under Supercritical Pressures","authors":"Yinlong Liu, Guoqiang Xu, Shenzhou Shi, Ruoyu Wang and Yanchen Fu*, ","doi":"10.1021/acs.jced.4c0053910.1021/acs.jced.4c00539","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00539https://doi.org/10.1021/acs.jced.4c00539","url":null,"abstract":"The heat absorption of onboard hydrocarbon fuel is an important means to solve the thermal protection problem of hypersonic vehicles, and the thermophysical properties of the fuel are the premise for designing the cooling channel. In this work, the viscosity of endothermic propellant endothermic hydrocarbon fuel-Tianjin University (EHF-TU) was experimentally measured in the range of pressure 3–7 MPa and temperature 300–605 K, while the pressure was 6–8 MPa and the temperature was 295–715 K for aviation kerosene RP-3. A special viscosity measurement device was designed, and the long and short parallel tube bank method was used to minimize the error caused by the local resistance. The viscosity measurement uncertainty of the two fuels was calculated in detail, and the accuracy of the experimental method is verified using n-decane. The viscosity of both fuels decreases with rising temperature and augments slightly with increasing pressure. The measurement results of this paper can provide basic support for the design of hydrocarbon fuel cooling channels for future hypersonic aircraft.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"827–834 827–834"},"PeriodicalIF":2.0,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394130","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

Probing the Hidden Noncovalent Interactions between Ethers and Amines through Volumetric, Viscometric, Ultrasonic, IR Spectral, and DFT Methods 通过体积、粘度、超声波、红外光谱和DFT方法探测醚和胺之间隐藏的非共价相互作用

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-22 DOI: 10.1021/acs.jced.4c0050110.1021/acs.jced.4c00501

Veeraraghavan Karthikeyan, Noor Baig Mohamed Nasrullah, Neelamegan Gopalakrishnan, Rathinavelu Kumar*, Mohamed Naseer Ali Mohamed and Venu Kannappan,

{"title":"Probing the Hidden Noncovalent Interactions between Ethers and Amines through Volumetric, Viscometric, Ultrasonic, IR Spectral, and DFT Methods","authors":"Veeraraghavan Karthikeyan, Noor Baig Mohamed Nasrullah, Neelamegan Gopalakrishnan, Rathinavelu Kumar*, Mohamed Naseer Ali Mohamed and Venu Kannappan, ","doi":"10.1021/acs.jced.4c0050110.1021/acs.jced.4c00501","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00501https://doi.org/10.1021/acs.jced.4c00501","url":null,"abstract":"Extensive ultrasonic, volumetric, and viscometric investigations were conducted on four binary liquid mixtures containing two structurally different amines (n-hexyl amine (NHA) and cyclohexyl amine (CHA)) as hydrogen donors and two aryl ethers (anisole (ANIS) and diphenyl ether (DPE)) as hydrogen acceptors to probe the structural effect on the amine-ether molecular interactions. We report the measured speed of sound, density, and viscosity of liquid mixtures in the entire range of mole fraction. The trend in the acoustical and volumetric parameters for the four mixtures indicates that NHA systems show moderate interactions, while CHA systems show weak interactions. FTIR spectra of the mixtures establish the presence of a hydrogen bond between amine and ether. DFT study reveals the presence of various noncovalent interactions (NCI) through NCI and RDG plots, and the strength of interactions was compared using interaction energy. The interactions in DPE systems are weak due to steric interactions. The present work successfully correlates the results obtained on noncovalent interactions through DFT study and their influence on the bulk properties of liquid mixtures observed through acoustical study. These weak interactions identified are helpful in the choice of a suitable solvent with required solubility parameters in the synthetic organic and pharmaceutical industries.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"787–802 787–802"},"PeriodicalIF":2.0,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394308","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

Unveiling Molecular Interactions in Chocolate by Molecular Dynamics: A Study on Caffeine, Fatty Acids, and Sugars 用分子动力学揭示巧克力中的分子相互作用：咖啡因、脂肪酸和糖的研究

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-22 DOI: 10.1021/acs.jced.4c0066510.1021/acs.jced.4c00665

Abhinav S. Tidke, Rontu Das and Debashis Kundu*,

{"title":"Unveiling Molecular Interactions in Chocolate by Molecular Dynamics: A Study on Caffeine, Fatty Acids, and Sugars","authors":"Abhinav S. Tidke, Rontu Das and Debashis Kundu*, ","doi":"10.1021/acs.jced.4c0066510.1021/acs.jced.4c00665","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00665https://doi.org/10.1021/acs.jced.4c00665","url":null,"abstract":"This study investigates the incorporation of caffeine into chocolate protein bars, focusing on its interactions with fatty acids from cocoa powder and various sweeteners, including Acesulfame-K, Maltose, and Mannitol. Utilizing molecular dynamics simulations, hydrogen bonding, radial distribution function, and mean squared displacement are analyzed to understand the molecular behavior and interactions at the atomic level. The study reveals that caffeine’s interaction with fatty acids significantly influences the stability and efficacy of the final product. The choice of sweeteners also impacts these interactions, with each sugar demonstrating unique properties that affect the dynamics within the chocolate matrix. The simulations show subdiffusive to diffusive transitions, indicating strong initial binding that gradually loosens over time. This detailed molecular insight is crucial for optimizing the formulation, processing conditions, and storage of caffeine-fortified chocolate protein bars, ultimately enhancing product quality and bridging the knowledge gap in understanding how these molecular interactions affect the properties of chocolate protein bars.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"921–933 921–933"},"PeriodicalIF":2.0,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394305","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 (VLE) of Acrylonitrile and Adiponitrile at 7.0, 12.0, 17.0, and 22.0 kPa 丙烯腈和己二腈在7.0、12.0、17.0和22.0 kPa下的等压汽液平衡（VLE）

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-18 DOI: 10.1021/acs.jced.4c0054510.1021/acs.jced.4c00545

Yanyu Wei*, and , Yonghong Li,

{"title":"Isobaric Vapor–Liquid Equilibrium (VLE) of Acrylonitrile and Adiponitrile at 7.0, 12.0, 17.0, and 22.0 kPa","authors":"Yanyu Wei*,  and , Yonghong Li, ","doi":"10.1021/acs.jced.4c0054510.1021/acs.jced.4c00545","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00545https://doi.org/10.1021/acs.jced.4c00545","url":null,"abstract":"Isobaric vapor–liquid equilibrium (VLE) data for binary mixtures of acrylonitrile and adiponitrile were measured using a modified Rose–Williams still at temperatures ranging from 283.4 to 506.8 K and pressures of 7.0, 12.0, 17.0, and 22.0 kPa. The consistency of the VLE data was evaluated using the methods proposed by Wisniak and Fredenslund. Five activity coefficient models (Margules, van Laar, NRTL, Wilson, and UNIQUAC) were employed to correlate the VLE data, estimate binary interaction parameters, and calculate the excess Gibbs free energy of the mixtures. The regression results were assessed using the root-mean-square error for temperature (RMST) and the root-mean-square error for vapor phase mole fraction (RMSy1). The Margules and van Laar models exhibited higher temperature and vapor phase fraction deviations, whereas the Wilson, NRTL, and UNIQUAC models performed better. Among all models tested, the NRTL model demonstrated the highest predictive accuracy, with RMST and RMSy1 values below 0.04 and 0.0005, respectively.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"984–992 984–992"},"PeriodicalIF":2.0,"publicationDate":"2025-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394169","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

Measurement and Correlation of the Binary Systems Containing Vinylene Carbonate, Fluoroethylene Carbonate, and Chloroethylene Carbonate at 0.4 kPa 含碳酸乙烯、碳酸氟乙烯和碳酸氯乙烯的二元体系在0.4 kPa下的测量和相关性

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-15 DOI: 10.1021/acs.jced.4c0054810.1021/acs.jced.4c00548

Zheng Wang, Guancheng Ren, Hui Zhang*, Songlin Lu, Yuru Zhang, Meng Han, Xijuan Wang and Daming Gao*,

{"title":"Measurement and Correlation of the Binary Systems Containing Vinylene Carbonate, Fluoroethylene Carbonate, and Chloroethylene Carbonate at 0.4 kPa","authors":"Zheng Wang, Guancheng Ren, Hui Zhang*, Songlin Lu, Yuru Zhang, Meng Han, Xijuan Wang and Daming Gao*, ","doi":"10.1021/acs.jced.4c0054810.1021/acs.jced.4c00548","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00548https://doi.org/10.1021/acs.jced.4c00548","url":null,"abstract":"The rapid growth of lithium-ion battery technology, driven by the demand for electric vehicles and energy storage solutions, has intensified the need for high-performance electrolyte additives such as vinylene carbonate (VC), fluoroethylene carbonate (FEC), and chloroethylene carbonate (CEC). However, recovering these compounds is challenging because of their high boiling points and the polymerization tendency of the vinyl groups at elevated temperatures. Herein, the vapor–liquid equilibrium (VLE) data (T, xi, and yi) of binary systems containing VC, FEC, and CEC were determined to avoid inter/intramolecular polymerization using recirculation still at 0.4 kPa. The experimental data were then correlated and predicted using the nonrandom two-liquid (NRTL), Wilson, and UNIQUAC models, revealing a close agreement between the experimental and model-calculated data. The Gibbs free energy (GE/RT) calculations showed positive deviations from the ideal behavior for the VC + FEC and VC + CEC binary systems, whereas the FEC + CEC system exhibited negative deviations, with the maximum excess Gibbs free energy observed near equimolar concentrations. A thermodynamic consistency test confirmed the reliability of the data. This research provides essential thermodynamic data for the recycling processes of lithium-ion battery additives, addressing a critical gap in the literature.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"993–1003 993–1003"},"PeriodicalIF":2.0,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394156","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

Studies of Excess Thermodynamic Properties of Binary Mixtures of Dibutylamine with 2-Methyl-1-Propanol, 2-Propanol, and 1-Butanol at Different Temperatures 不同温度下二丁胺与2-甲基-1-丙醇、2-丙醇和1-丁醇二元混合物的超热力学性质研究

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-15 DOI: 10.1021/acs.jced.4c0051210.1021/acs.jced.4c00512

Krishan Kumar*, Likhish Dhingra and Gyan Prakash Dubey*,

{"title":"Studies of Excess Thermodynamic Properties of Binary Mixtures of Dibutylamine with 2-Methyl-1-Propanol, 2-Propanol, and 1-Butanol at Different Temperatures","authors":"Krishan Kumar*, Likhish Dhingra and Gyan Prakash Dubey*, ","doi":"10.1021/acs.jced.4c0051210.1021/acs.jced.4c00512","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00512https://doi.org/10.1021/acs.jced.4c00512","url":null,"abstract":"To comprehend the molecular interactions between amines and alcohols, the present section reports our measurements of densities (ρ), speeds of sound (u), and viscosities (η) of dibutylamine (DBA) with 2-methyl-1-propanol, 2-propanol, and 1-butanol over the entire composition range at different temperatures and atmospheric pressure. Redlich–Kister polynomial equation has been used for the correlation of excess properties with composition. The negative value obtained for excess molar volume (VmE) and excess molar isentropic compressibility (KS,mE) shows the presence of strong molecular interactions. The calculated apparent molar volume Vφ,1 and apparent molar compressibility Kφ,1 predicts the volume contraction of the solution with the addition of alcohol to DBA. The results of VmE have also been confirmed with the help of Prigogine-Flory-Patterson theory. The viscosity data have also been correlated by using various semiempirical relations of viscosity.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"803–816 803–816"},"PeriodicalIF":2.0,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394158","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

Thermodynamic and Transport Properties of Lithium Bromide in Aqueous Solutions of Protic Ionic Liquids Based on 2-Hydroxyethylammonium Propionate at Different Temperatures 不同温度下2-羟乙基丙酸铵质子离子液体水溶液中溴化锂的热力学和输运性质

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-15 DOI: 10.1021/acs.jced.4c0059910.1021/acs.jced.4c00599

Fariba Ghaffari, Hemayat Shekaari* and Firouzeh Mousavi,

{"title":"Thermodynamic and Transport Properties of Lithium Bromide in Aqueous Solutions of Protic Ionic Liquids Based on 2-Hydroxyethylammonium Propionate at Different Temperatures","authors":"Fariba Ghaffari, Hemayat Shekaari* and Firouzeh Mousavi, ","doi":"10.1021/acs.jced.4c0059910.1021/acs.jced.4c00599","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00599https://doi.org/10.1021/acs.jced.4c00599","url":null,"abstract":"The protic ionic liquids (PILs) could be suggested as new, promising class of sorbents for absorption cooling purposes. This work is a continuation of our systematic investigation of an aqueous solution of lithium bromide in novel protic ionic liquids as a potential working fluid in absorption refrigeration technology. The thermodynamic and transport properties of lithium bromide in the aqueous solutions of three ethanolamine based protic ionic liquids based on 2-hydroxyethylammonium, bis(2-hydroxyethyl)ammonium, and tris(2-hydroxyethyl)ammonium with anion propionate were investigated through density, speed of sound, and viscosity measurements as a function of temperature and composition, and then some thermophysical parameters were obtained. The key parameters, such as apparent molar volume, apparent molar isentropic compressibility, and viscosity B-coefficients were calculated from the experimental data. The influence of temperature, concentration, and cation on the thermophysical properties was studied. The cospherical overlap model indicates the positive transfer values observed in the experimental data. The findings showed that interactions between lithium bromide and the PILs predominated in the systems under study and that these interactions increased as the PIL concentrations increased. The results were discussed in terms of various solute–solvent interactions present in the studied systems.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"878–889 878–889"},"PeriodicalIF":2.0,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394198","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

Study of Baclofen Solubility in Supercritical CO2 with and without Cosolvents: Experimental Analysis, Thermodynamic Evaluation, and Machine Learning Methods 巴氯芬在超临界CO2中溶解度的研究：实验分析，热力学评价和机器学习方法

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-15 DOI: 10.1021/acs.jced.4c0040710.1021/acs.jced.4c00407

Mohammad Ahmar Khan, Paul Rodrigues*, Sameer A. Awad, Asha Rajiv, Carlos Rodriguez-Benites, Sandeep Singh, I. B. Sapaev*, Sarabpreet Kaur, Abeer A. Ibrahim and Ashish Singh,

{"title":"Study of Baclofen Solubility in Supercritical CO2 with and without Cosolvents: Experimental Analysis, Thermodynamic Evaluation, and Machine Learning Methods","authors":"Mohammad Ahmar Khan, Paul Rodrigues*, Sameer A. Awad, Asha Rajiv, Carlos Rodriguez-Benites, Sandeep Singh, I. B. Sapaev*, Sarabpreet Kaur, Abeer A. Ibrahim and Ashish Singh, ","doi":"10.1021/acs.jced.4c0040710.1021/acs.jced.4c00407","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00407https://doi.org/10.1021/acs.jced.4c00407","url":null,"abstract":"This study investigates the solubility of Baclofen in supercritical CO2, which is essential for developing an efficient drug delivery system using supercritical processes. Solubility measurements were carried out in supercritical CO2, both with and without the presence of various cosolvents (ethanol and dimethyl sulfoxide (DMSO)), across a temperature range of 308–338 K and a pressure range of 12–30 MPa. Baclofen exhibited solubility ranging from 1.62 × 10–5 to 2.30 × 10–5 mole fractions in pure supercritical CO2. In the presence of cosolvents, the solubility increased from 5.76 × 10–5 to 12.79 × 10–5 mole fractions with ethanol and from 3.50 × 10–5 to 7.02 × 10–5 mole fractions with DMSO. Indeed, the addition of ethanol and DMSO cosolvents increased the solubility of Baclofen by approximately 3.55–5.56 times and 2.15–3.05 times, respectively. Several density-based empirical models and thermodynamic models (Soave–Redlich–Kwong (SRK) and Peng–Robinson (PR) equations of state) were used to correlate the solubility data. Jafari Nejad’s model for the supercritical CO2–Baclofen system and Jouyban’s model for supercritical CO2–ethanol/DMSO–Baclofen systems displayed higher consistency. Also, the PR model showed better accuracy in correlating Baclofen solubility in pure supercritical CO2, while SRK outperformed in supercritical CO2–ethanol/DMSO cosolvents. Moreover, machine learning exhibited exceptional accuracy, with over 99% of the predictions closely matching the experimental data, emphasizing its outstanding performance.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"953–971 953–971"},"PeriodicalIF":2.0,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394157","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