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

Characteristics of a Temperature-Dependent Aqueous Solution of Maltitol with DEGMME/DEGMEE: An Acoustic and Volumetric Approach

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-15 DOI: 10.1021/acs.jced.4c0063810.1021/acs.jced.4c00638

Harsimaran Kaur, Nabaparna Chakraborty and Kailash Chandra Juglan*,

{"title":"Characteristics of a Temperature-Dependent Aqueous Solution of Maltitol with DEGMME/DEGMEE: An Acoustic and Volumetric Approach","authors":"Harsimaran Kaur, Nabaparna Chakraborty and Kailash Chandra Juglan*, ","doi":"10.1021/acs.jced.4c0063810.1021/acs.jced.4c00638","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00638https://doi.org/10.1021/acs.jced.4c00638","url":null,"abstract":"This study provides a great understanding of molecular interactions occurring in the ternary system, consisting of two solutes (diethylene glycol monomethyl ether and diethylene glycol monoethyl ether) and solvent (maltitol (aq)). This research was conducted at four temperatures, ranging from 288.15 to 318.15 K, with intervals of 10 K. The experiments were performed at a 3 MHz frequency and an experimental pressure of 0.1 MPa, using the Anton Paar DSA 5000 M. The values of density (ρ) and speed of sound (c) for the ternary mixtures (DEGMME/DEGMEE + maltitol (aq)) were obtained experimentally at various concentrations of maltitol (0.04, 0.06, and 0.08 mol·kg–1). Based on the obtained values of density and speed of sound, the apparent molar properties of DEGMME/DEGMEE in aqueous maltitol solutions were estimated. Additionally, the partial molar properties and transfer properties were estimated. The calculated interaction coefficients and thermal expansion coefficient further contributed to a deeper understanding of the nature of interactions within the solution.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"908–920 908–920"},"PeriodicalIF":2.0,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394199","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

n-Octane with Branched Pentanol Isomers: Isobaric Binary Vapor–Liquid Equilibria Measurements and Thermodynamic Modeling with NRTL, UNIFAC, and Modified UNIFAC (Dortmund)

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-13 DOI: 10.1021/acs.jced.4c0059210.1021/acs.jced.4c00592

Alexander Schulze-Hulbe, Robert M. Slabbert, Jamie T. Cripwell and Andries J. Burger*,

{"title":"n-Octane with Branched Pentanol Isomers: Isobaric Binary Vapor–Liquid Equilibria Measurements and Thermodynamic Modeling with NRTL, UNIFAC, and Modified UNIFAC (Dortmund)","authors":"Alexander Schulze-Hulbe, Robert M. Slabbert, Jamie T. Cripwell and Andries J. Burger*, ","doi":"10.1021/acs.jced.4c0059210.1021/acs.jced.4c00592","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00592https://doi.org/10.1021/acs.jced.4c00592","url":null,"abstract":"This work presents newly measured low-pressure isobaric vapor–liquid equilibrium data for four binary mixtures of n-octane with a branched pentanol isomer at atmospheric pressure. The pentanol isomers considered were 2-methyl-1-butanol, 2-methyl-2-butanol, 3-methyl-1-butanol, and 3-methyl-2-butanol. All systems were measured by using a dynamic recirculating Gillespie-type still, and the molar composition of each phase was determined via gas chromatography. Each of the binary mixtures exhibited a temperature-minimum azeotrope, indicating strong positive deviations from Raoult’s law. Consistent with previous works on n-alkane/alcohol phase equilibrium, the composition of the azeotrope was found to shift toward the center of the compositional space with decreasing boiling point difference between the binary mixture’s constituent components. The measured binary vapor–liquid equilibrium (VLE) data were modeled with the NRTL, UNIFAC, and modified UNIFAC (Dortmund) models. The NRTL model and its newly regressed parameters provided accurate correlations of the n-octane/pentanol isomer VLE data sets. The modified UNIFAC (Dortmund) model provided robust predictions of the VLE data, but predictions with the original UNIFAC model were poor. Modified UNIFAC (Dortmund) likely outperforms UNIFAC due to its additional temperature-dependent parameters, as well as its unique hydroxyl-group (“OH”) parameters for primary, secondary, and tertiary alcohols, respectively.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"1083–1095 1083–1095"},"PeriodicalIF":2.0,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00592","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143397362","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

Study of Density and Viscosity in Nonane and 2-Alkanol Mixtures: Experimental and PC-SAFT Approach

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-11 DOI: 10.1021/acs.jced.4c0059410.1021/acs.jced.4c00594

Mohammad Almasi, and , Ariel Hernández*,

引用次数: 0

Entropy Scaling of Viscosity IV─Application to 124 Industrially Important Fluids

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-10 DOI: 10.1021/acs.jced.4c0045110.1021/acs.jced.4c00451

Viktor Martinek, Ian Bell, Roland Herzog, Markus Richter and Xiaoxian Yang*,

{"title":"Entropy Scaling of Viscosity IV─Application to 124 Industrially Important Fluids","authors":"Viktor Martinek, Ian Bell, Roland Herzog, Markus Richter and Xiaoxian Yang*, ","doi":"10.1021/acs.jced.4c0045110.1021/acs.jced.4c00451","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00451https://doi.org/10.1021/acs.jced.4c00451","url":null,"abstract":"In our previous work [<contrib-group>Yang, X.</contrib-group> <cite>J. Chem. Eng. Data</cite> 2021, 66, 1385–1398], a residual entropy scaling (RES) approach was developed to link viscosity to residual entropy using a 4-term power function for 39 refrigerants. In further research [<contrib-group>Yang, X.</contrib-group> <cite>Int. J. Thermophys.</cite> 2022, 43, 183], this RES approach was extended to 124 pure fluids containing fluids from light gases (hydrogen and helium) to dense fluids (e.g., heavy hydrocarbons) and fluids with strong association force (e.g., water). In these previous research studies, the model was developed by manual optimization of the power function. The average absolute relative deviation (AARD) of experimental data from the RES model is approximately 3.36%, which is higher than the 2.74% obtained with the various models in REFPROP 10.0. In the present work, the power function was optimized by iteratively fitting the global (fluid-independent power terms) and local parameters (fluid-specific and group-specific parameters) and screening the experimental data. The resulting equation has only three terms instead of four. Most notably, the AARD of the new RES model is reduced down to 2.76%; this is very close to the various multiparameter models in REFPROP 10.0, while the average relative deviation (ARD) amounts to 0.03%, which is smaller than REFPROP 10.0’s 0.7%. A Python package is provided for the use of the developped model.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"727–742 727–742"},"PeriodicalIF":2.0,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00451","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143397360","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

Entropy Scaling of Viscosity IV-Application to 124 Industrially Important Fluids.

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-10 eCollection Date: 2025-02-13 DOI: 10.1021/acs.jced.4c00451

Viktor Martinek, Ian Bell, Roland Herzog, Markus Richter, Xiaoxian Yang

{"title":"Entropy Scaling of Viscosity IV-Application to 124 Industrially Important Fluids.","authors":"Viktor Martinek, Ian Bell, Roland Herzog, Markus Richter, Xiaoxian Yang","doi":"10.1021/acs.jced.4c00451","DOIUrl":"10.1021/acs.jced.4c00451","url":null,"abstract":"In our previous work [Yang X.J. Chem. Eng. Data2021, 66, 1385-1398], a residual entropy scaling (RES) approach was developed to link viscosity to residual entropy using a 4-term power function for 39 refrigerants. In further research [Yang X.Int. J. Thermophys.2022, 43, 183], this RES approach was extended to 124 pure fluids containing fluids from light gases (hydrogen and helium) to dense fluids (e.g., heavy hydrocarbons) and fluids with strong association force (e.g., water). In these previous research studies, the model was developed by manual optimization of the power function. The average absolute relative deviation (AARD) of experimental data from the RES model is approximately 3.36%, which is higher than the 2.74% obtained with the various models in REFPROP 10.0. In the present work, the power function was optimized by iteratively fitting the global (fluid-independent power terms) and local parameters (fluid-specific and group-specific parameters) and screening the experimental data. The resulting equation has only three terms instead of four. Most notably, the AARD of the new RES model is reduced down to 2.76%; this is very close to the various multiparameter models in REFPROP 10.0, while the average relative deviation (ARD) amounts to 0.03%, which is smaller than REFPROP 10.0's 0.7%. A Python package is provided for the use of the developped model.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"727-742"},"PeriodicalIF":2.0,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11831593/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143447316","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

Pedro Velho Wins the 2025 Journal of Chemical & Engineering Data Early Career Award

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-09 DOI: 10.1021/acs.jced.4c0071910.1021/acs.jced.4c00719

J. Ilja Siepmann*,

引用次数: 0

Measurement and Correlation of the Solubility of 4,4′-Dinitrodiphenyl Ether in Fourteen Monosolvents from T = 283.15 to 323.15 K

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-07 DOI: 10.1021/acs.jced.4c0044010.1021/acs.jced.4c00440

Wenhe Wang, Shaopo Wang, Chang Shu*, Yinping Ji, Shisong Li, Chunlei Wang, Ziquan Hao and Min Su*,

{"title":"Measurement and Correlation of the Solubility of 4,4′-Dinitrodiphenyl Ether in Fourteen Monosolvents from T = 283.15 to 323.15 K","authors":"Wenhe Wang, Shaopo Wang, Chang Shu*, Yinping Ji, Shisong Li, Chunlei Wang, Ziquan Hao and Min Su*, ","doi":"10.1021/acs.jced.4c0044010.1021/acs.jced.4c00440","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00440https://doi.org/10.1021/acs.jced.4c00440","url":null,"abstract":"In this study, the solubility of 4,4′-dinitrodiphenyl ether (DNDPE) in 14 monosolvents (N,N-dimethylformamide (DMF), N,N-dimethylacetamide (DMAC), 1,4-dioxane, methanol, ethanol, isopropanol, n-butanol, 1-methoxy-2-propanol (PM), 2-methoxyethanol (MOE), anisole, acetonitrile, acetone, acetic acid, and ethyl acetate) was determined by the gravimetric method in the temperature range from 283.15 to 323.15 K under atmospheric pressure. The solubility of DNDPE increases with the increase of temperature in all 14 monosolvents. At the same temperature, the solubility of DNDPE in monosolvents roughly follows the order DMAC > DMF > 1,4-dioxane > anisole > acetone > ethyl acetate > acetonitrile > MOE > PM > acetic acid > n-butanol > ethanol > methanol > isopropanol. The experimental solubility data were correlated with the modified Apelblat model, the van’t Hoff model, the NRTL model, and the λh model. The average relative deviation of all models is lower than 5%. The results show that the solubility data of DNDPE in 14 solvents can be well correlated by these four models. In addition, the modified Apelblat model and the NRTL model provide better correlations for the solubility data.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"1109–1117 1109–1117"},"PeriodicalIF":2.0,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394278","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 Studies of Binary and Ternary Mixtures of Duloxetine Hydrochloride and myo-Inositol: A Volumetric, Acoustic, and Viscometric Approach

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-07 DOI: 10.1021/acs.jced.4c0061010.1021/acs.jced.4c00610

Komal M. Jamkhande, Niraj T. Khaty, Chandrashekhar P. Pandhurnekar and Vijay M. Tangde*,

{"title":"Thermodynamic Studies of Binary and Ternary Mixtures of Duloxetine Hydrochloride and myo-Inositol: A Volumetric, Acoustic, and Viscometric Approach","authors":"Komal M. Jamkhande, Niraj T. Khaty, Chandrashekhar P. Pandhurnekar and Vijay M. Tangde*, ","doi":"10.1021/acs.jced.4c0061010.1021/acs.jced.4c00610","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00610https://doi.org/10.1021/acs.jced.4c00610","url":null,"abstract":"The experimental data of densities (ρ), speed of sound (u) and viscosities (η) of myo-inositol (MI) in aqueous, duloxetine hydrochloride (DHCl) in aqueous and aqueous MI solution of different molal concentrations at seven temperatures in the range of (288.15–318.15) K has been reported. The thermophysical parameters like apparent molar volume (Vϕ) of solute, limiting apparent molar volume (Vϕ0), partial molar volume of transfer (ΔtrVϕ0), thermal expansion coefficient (α*), limiting apparent molar expansibilities (Eϕ0), isentropic compressibility (κS) of solution, apparent molar isentropic compression (Kϕ) of solute, limiting apparent molar isentropic compression of solute (Ks,ϕ0), partial molar compression of transfer (ΔtrKs,ϕ0), and hydration number (nH) were derived. The viscosity data have been used to determine the Falkenhagen coefficient A and Jones–Dole coefficient B on the basis of the Jones–Dole equation. By using the Nightingale, Benck, and Eyring equation, the free energy (ΔE20≠), enthalpy (ΔH20≠), and entropy of activation (ΔS20≠) were calculated. The solvation behavior of DHCl and MI in aqueous systems has been presented. Results are discussed in terms of solute–solute, solute–solvent, hydrophobic hydration, and H-bonding interactions in the studied systems. It is observed that DHCl behaves as a structure maker in both binary and ternary systems.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"890–907 890–907"},"PeriodicalIF":2.0,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394275","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

Viscometric Properties of Binary Liquid Systems: Acetonitrile + Ethanolamine, Acetonitrile + 3-Amino-1-Propanol, and Water + 3-Amino-1-Propanol from 303.15 to 323.15 K

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-07 DOI: 10.1021/acs.jced.4c0042110.1021/acs.jced.4c00421

Md. Ariful Islam, M. Mehedi Hasan Rocky*, M. Shazzadul Islam, Irin Hossain, Md. Mahbubul Haque Hasan, Ariel Hernández and Shamim Akhtar*,

{"title":"Viscometric Properties of Binary Liquid Systems: Acetonitrile + Ethanolamine, Acetonitrile + 3-Amino-1-Propanol, and Water + 3-Amino-1-Propanol from 303.15 to 323.15 K","authors":"Md. Ariful Islam, M. Mehedi Hasan Rocky*, M. Shazzadul Islam, Irin Hossain, Md. Mahbubul Haque Hasan, Ariel Hernández and Shamim Akhtar*, ","doi":"10.1021/acs.jced.4c0042110.1021/acs.jced.4c00421","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00421https://doi.org/10.1021/acs.jced.4c00421","url":null,"abstract":"Alkanolamines are essential in industrial gas absorption and CO2 capture, necessitating a thorough understanding of their transport properties. This study investigates the dynamic viscosities (η) of binary liquid mixtures comprising 3-amino-1-propanol (AP) or ethanolamine (EA) with water (W) or acetonitrile (ACN) across the full composition range and at temperatures spanning 303.15 to 323.15 K. Several derived and excess properties, including deviations in viscosities (Δη), kinematic viscosities (ν), deviations in kinematic viscosities (Δν), and free energies of activation for viscous flow (ΔG≠) along with their excess (ΔG≠E), were calculated to elucidate molecular interactions. The experimental data were correlated using various models, including the Jouyban–Acree model and the Redlich–Kister equation. The McAllister four-body model demonstrated the best agreement among the mixing laws considered, outperforming the Ausländer model. New group interaction parameters were determined for CH2NH2–CH3CN, expanding UNIFAC-VISCO’s applicability and demonstrating good predictive capability for ACN + EA and ACN + AP type systems. Distinct differences in molecular interactions were observed between the aqueous (W + AP) and nonaqueous (ACN + AP and ACN + EA) systems, contributing valuable insights into the behavior of alkanolamine mixtures in diverse solvent environments.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"712–726 712–726"},"PeriodicalIF":2.0,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394277","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 Measurement and Dynamic Simulation Analysis of the Brivaracetam Form A in 12 Pure Solvents

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-01-07 DOI: 10.1021/acs.jced.4c0052810.1021/acs.jced.4c00528

Yue Wu, Jia-Hui Shao, Bin Zhu, Minghuang Hong, Guo-Bin Ren* and Ming-Hui Qi*,

{"title":"Solubility Measurement and Dynamic Simulation Analysis of the Brivaracetam Form A in 12 Pure Solvents","authors":"Yue Wu, Jia-Hui Shao, Bin Zhu, Minghuang Hong, Guo-Bin Ren* and Ming-Hui Qi*, ","doi":"10.1021/acs.jced.4c0052810.1021/acs.jced.4c00528","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00528https://doi.org/10.1021/acs.jced.4c00528","url":null,"abstract":"Presented are studies in which the solubility of the antiepileptic drug brivaracetam Form A was evaluated in 12 pure solvents through dynamic methods at different temperatures (from 278.15 to 328.15 K) under atmospheric pressures. The solubility of brivaracetam was found to increase with increasing temperature in all solvents, with the highest solubility observed in alcohols, followed by esters, ethers, and alkanes. Calculations were performed on the van der Waals forces between brivaracetam and the solvent molecules using molecular dynamics to elucidate the dissolution behavior of brivaracetam in various solvents. Further, the electrostatic interaction from the hydrogen bonding energy of brivaracetam in different solvents was calculated, and the sum of the van der Waals interaction and the electrostatic component of the hydrogen bond energy was proposed to explain and predict the solubility of brivaracetam in various solvents. The larger the value is, the greater the solubility will be.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"1151–1161 1151–1161"},"PeriodicalIF":2.0,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143394279","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