Journal of Chemical & Engineering Data最新文献_第10页

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-05-08

Pedro Velho*, Ricardo A. Oliveira and Eugénia A. Macedo*,

引用次数: 0

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-05-08

Xinyu Guan, Jiawei Pang, Fengran Tan, Shufang Liu, Ning Zhu and Jiehui Ye*,

引用次数: 0

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-05-08

Swapnali S. Desai, Guruprasad J. Hasolkar, Pratiksha P. Gavhane, Mayur R. Parate, Aatish S. Daryapurkar and Dilip H. Dagade*,

引用次数: 0

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-05-08

Cunzhi Zhao, and , Chuang Xie*,

引用次数: 0

Experimental Measurement and Correlation of Solubility of Sitagliptin in Twelve Pure Solvents from 278.15 to 323.15 K 西格列汀在278.15 ~ 323.15 K 12种纯溶剂中溶解度的实验测定及相关性

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-05-07 DOI: 10.1021/acs.jced.5c0010210.1021/acs.jced.5c00102

Jie Xue, Qi Zhao, Shichao Du, Hongcheng Li and Fumin Xue*,

{"title":"Experimental Measurement and Correlation of Solubility of Sitagliptin in Twelve Pure Solvents from 278.15 to 323.15 K","authors":"Jie Xue, Qi Zhao, Shichao Du, Hongcheng Li and Fumin Xue*, ","doi":"10.1021/acs.jced.5c0010210.1021/acs.jced.5c00102","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00102https://doi.org/10.1021/acs.jced.5c00102","url":null,"abstract":"The solubility of sitagliptin in the range of 278.15–323.15 K was studied by the gravimetric method. Twelve solvents including water, ethanol, n-propanol, i-propanol, n-butanol, i-butanol, s-butanol, i-pentanol, acetonitrile, tetrahydrofuran, methyl acetate, and ethyl acetate were involved. The experimental results demonstrated a positive temperature dependence of sitagliptin solubility across all investigated solvent systems. The solubility data in 12 pure solvents were systematically correlated using three thermodynamic models: the Yaws equation, the modified Apelblat equation, and the λh equation. Comparative analysis of the average relative deviation and root-mean-square deviation values revealed that the modified Apelblat model provided the most accurate correlation with the experimental data. Furthermore, the solvent effects on sitagliptin solubility were quantitatively analyzed through the Kamlet–Taft linear solvation energy relationship model. These solubility results enable the systematic development and process optimization for sitagliptin crystallization.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 6","pages":"2549–2557 2549–2557"},"PeriodicalIF":2.0,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144261030","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 Studies for Potential Solvents/Cosolvents for the Separation of Aromatics and Alkanes 芳烃和烷烃分离的潜在溶剂/助溶剂液液平衡研究

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-05-05 DOI: 10.1021/acs.jced.4c0061410.1021/acs.jced.4c00614

Blessing Mcebo Paile, Caleb Narasigadu and Naadhira Seedat*,

{"title":"Liquid–Liquid Equilibrium Studies for Potential Solvents/Cosolvents for the Separation of Aromatics and Alkanes","authors":"Blessing Mcebo Paile, Caleb Narasigadu and Naadhira Seedat*, ","doi":"10.1021/acs.jced.4c0061410.1021/acs.jced.4c00614","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00614https://doi.org/10.1021/acs.jced.4c00614","url":null,"abstract":"Liquid–liquid equilibria (LLE) data for ternary systems of n-heptane + a solvent mixture + toluene were measured at 298.15 and 313.15 K and 101.3 kPa. The solvents investigated are mixtures of N-methylpyrrolidone and glycerol, with ratios of N-methylpyrrolidone to glycerol of 90:10, 70:30, and 50:50. LLE measurements were carried out using the direct analytical method, and the composition analysis was performed using gas chromatography. The effectiveness of the solvent mixtures of N-methylpyrrolidone and glycerol in extracting toluene from n-heptane was evaluated by determining the solvent selectivity and capacity and evaluating the extent of the two-phase region. All systems investigated were found to exhibit type I LLE behavior. The binodal curves were correlated to the Hlavatý β function and log γ equations. The tie-lines were correlated with the NRTL and UNIQUAC activity coefficient models. A comparison of the root-mean-square deviation (rmsd) showed that the NRTL model provided a better correlation for all systems.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 6","pages":"2422–2431 2422–2431"},"PeriodicalIF":2.0,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.jced.4c00614","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144261255","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

Determination of N-Acetyl-l-methionine Solubility in 12 Solvents and Its Comparison with Structurally Similar Substances: Solvent Effects Analysis, Molecular Simulation, and Model Correlation n -乙酰-l-蛋氨酸在12种溶剂中的溶解度测定及其与结构相似物质的比较：溶剂效应分析、分子模拟和模型相关性

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-05-03 DOI: 10.1021/acs.jced.5c0007410.1021/acs.jced.5c00074

Junjie Li, Chen Wu, Long Zhao, Xin Xing, Yusheng Xiao, Min Ding, Peng Wang* and Bingbing Li*,

{"title":"Determination of N-Acetyl-l-methionine Solubility in 12 Solvents and Its Comparison with Structurally Similar Substances: Solvent Effects Analysis, Molecular Simulation, and Model Correlation","authors":"Junjie Li, Chen Wu, Long Zhao, Xin Xing, Yusheng Xiao, Min Ding, Peng Wang* and Bingbing Li*, ","doi":"10.1021/acs.jced.5c0007410.1021/acs.jced.5c00074","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00074https://doi.org/10.1021/acs.jced.5c00074","url":null,"abstract":"The mole fraction solubility of N-acetyl-l-methionine in 12 different pure solvents was determined by the static gravimetric method at 101.2 kPa in the temperature range 283.15–323.15 K. The results show that the solubility of solutes in all 12 single solvents increases with increasing temperature, and at 298.15 K, the order is ethanol > n-propanol > n-butanol > acetone > n-pentanol >2-butanone > acetonitrile > methyl acetate > ethyl acetate > propyl acetate > butyl acetate > dimethyl carbonate. In order to study the equilibrium solid phase of N-acetyl-l-methionine in a solvent system, powder X-ray diffraction (PXRD) was used. Three models were used to fit the solubility data, which were the modified Apelblat model, UNIQUAC model, and Margules model. The relevant model parameters and data deviation values were calculated. It was found that the modified Apelblat model could give better results in correlation analysis. The interaction of N-acetyl-l-methionine in solution was studied by using the molecular electrostatic potential surface (MEPS). Furthermore, the differences in solubility between N-acetyl-l-methionine and N-acetyl-dl-methionine in the same solvent were analyzed. The results could provide a basis for the production and optimization of the crystallization process of N-acetyl-l-methionine.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 6","pages":"2515–2522 2515–2522"},"PeriodicalIF":2.0,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144261154","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

Volumetric and Ultrasonic Investigation of Glycolic and Malic Acids with Water-Soluble Potassium Benzoate Solutions at Different Temperatures 不同温度下水溶性苯甲酸钾溶液对乙醇酸和苹果酸的体积法和超声波研究

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-05-02 DOI: 10.1021/acs.jced.5c0008510.1021/acs.jced.5c00085

Ashpinder Kaur Gill, Nabaparna Chakraborty and Kailash Chandra Juglan*,

{"title":"Volumetric and Ultrasonic Investigation of Glycolic and Malic Acids with Water-Soluble Potassium Benzoate Solutions at Different Temperatures","authors":"Ashpinder Kaur Gill, Nabaparna Chakraborty and Kailash Chandra Juglan*, ","doi":"10.1021/acs.jced.5c0008510.1021/acs.jced.5c00085","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00085https://doi.org/10.1021/acs.jced.5c00085","url":null,"abstract":"In this work, a density and sound velocity analyzer was utilized to evaluate the densities and ultrasonic speeds of the ternary liquid combination (water + potassium benzoate + glycolic acid/malic acid) with concentration levels of (0.04, 0.05, 0.06) mol·kg–1 at numerous temperatures. Several volumetric and ultrasonic parameters were computed, including apparent and partial molar characteristics, transfer parameters, expansibilities, temperature-dependent derivative, and the coefficient of thermal expansibility, which were obtained using the measured data. The concept of cosphere overlap has been applied to analyze several interactions occurring inside the liquid system, providing an explanation for the acquired results. The interaction coefficients have been intended to determine the interactions among solutes along with solvents in liquid systems. Fourier transform infrared (FTIR) spectral analysis revealed shifts in the O–H stretching band indicating the existence of hydrogen bonding and other molecular interactions within the studied (potassium benzoate + water) systems. This study not only enhances the understanding of molecular interactions in preservative systems but also provides valuable insights for optimizing formulations in food preservation, pharmaceuticals, and cosmetic industries. The findings can contribute to the development of more effective and stable preservative solutions, improving product quality and shelf life.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 6","pages":"2260–2276 2260–2276"},"PeriodicalIF":2.0,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144261055","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 and Theoretical Modeling of Isobaric Vapor–Liquid Equilibria and Dynamic Viscosity for the Dibutyl Ether and Butan-1-ol Binary Mixture 二丁基醚和丁烷-1-醇二元混合物等压气液平衡和动态粘度的测量和理论建模

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-04-30 DOI: 10.1021/acs.jced.4c0072510.1021/acs.jced.4c00725

Juan M. Uceda, Marcela Cartes and Andrés Mejía*,

{"title":"Measurements and Theoretical Modeling of Isobaric Vapor–Liquid Equilibria and Dynamic Viscosity for the Dibutyl Ether and Butan-1-ol Binary Mixture","authors":"Juan M. Uceda, Marcela Cartes and Andrés Mejía*, ","doi":"10.1021/acs.jced.4c0072510.1021/acs.jced.4c00725","DOIUrl":"https://doi.org/10.1021/acs.jced.4c00725https://doi.org/10.1021/acs.jced.4c00725","url":null,"abstract":"Given the high relevance of oxygenated fuel additives, this work provides new and consistent measurements on the low-pressure isobaric vapor-liquid equilibria (VLE) and the dynamic viscosity under room conditions of the dibutyl ether and butan-1-ol binary mixture and their modeling within the entire range of composition by applying the SAFT-VR Mie EoS coupled with the A-Scaling Theory. Experimentally, VLE is attained in a Gillespie-type cell under 50.00, 75.00, and 94.00 kPa, while a Stabinger viscometer is used to quantify the viscosity at 298.15 K and 101.3 kPa. The consistency of the VLE data is carried out using isobaric Herrington and point-point Fredenslund tests. From the reported VLE data, azeotropic behavior with a positive deviation from Raoult’s law is observed under all explored isobaric conditions, and it obeys Wrewski’s law. Despite some overestimation of the azeotropic temperatures, the SAFT-VR Mie EoS can reproduce the VLE. The A-Scaling Theory using SAFT-VR Mie EoS predicts the dynamic viscosity of the mixture after modeling the same property for each pure fluid using available experimental data. The transport property is well described qualitatively, while an extended SAFT-based description is provided as an early direct application to biofuels characterization.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 6","pages":"2371–2385 2371–2385"},"PeriodicalIF":2.0,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144260962","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Solubility Measurements and Correlation of Quetiapine Fumarate in 12 Individual Solvents and Tetrahydrofuran–Water from 283.15 to 323.15 K 富马酸喹硫平在283.15 ~ 323.15 K范围内12种溶剂和四氢呋喃-水中的溶解度测定及相关性

IF 2 3区工程技术

Journal of Chemical & Engineering Data Pub Date : 2025-04-29 DOI: 10.1021/acs.jced.5c0010310.1021/acs.jced.5c00103

Wenfeng Huang, Yufeng Wei, Xiaocong Liu, Ruonan Li, Qiuxiang Yin* and Lihong Jia*,

{"title":"Solubility Measurements and Correlation of Quetiapine Fumarate in 12 Individual Solvents and Tetrahydrofuran–Water from 283.15 to 323.15 K","authors":"Wenfeng Huang, Yufeng Wei, Xiaocong Liu, Ruonan Li, Qiuxiang Yin* and Lihong Jia*, ","doi":"10.1021/acs.jced.5c0010310.1021/acs.jced.5c00103","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00103https://doi.org/10.1021/acs.jced.5c00103","url":null,"abstract":"The equilibrium solubility of quetiapine fumarate was determined in twelve individual solvents and one binary solvent mixture by the gravimetric method at atmospheric pressure over a temperature range of 283.15–323.15 K. The results showed that the solubility increases with increasing temperature in all selected solvents. The solubility order is tetrahydrofuran–water (mole fraction of tetrahydrofuran 0.8083) > tetrahydrofuran > n-propanol > dichloromethane > butanone > methyl isobutyl ketone > xylenes > ethyl formate > tert-butyl methyl ether > isopropyl acetate > toluene > hexane ≈ heptane. The modified Apelblat model, λh model, nonrandom two-liquid model, and van’t Hoff–Jouyban–Acree model were employed to correlate the experimental solubility. The four models provided satisfactory fits, as confirmed by the average relative deviation and the root-mean-square deviation. The modified Apelblat model showed the best performance among them. The accurate solubility data are essential for the design and optimization of the crystallization process of QF.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 5","pages":"2155–2164 2155–2164"},"PeriodicalIF":2.0,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143917184","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