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Solubility of Fmoc-l-glutamic Acid in 14 Monosolvents: Solvent Effects Analysis, Molecular Simulation, Model Correlation, and Comparison with Structurally Similar Substances fmoc -l-谷氨酸在14种单溶剂中的溶解度:溶剂效应分析、分子模拟、模型关联以及与结构相似物质的比较
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-09-19 DOI: 10.1021/acs.jced.5c00424
Xiaodan Chen, , , Wei Gao, , , Tianqi Yu, , , Chen Ouyang, , , Hongcai Guo, , , Jintao Liu, , , Weikun Tang, , and , Peng Wang*, 
{"title":"Solubility of Fmoc-l-glutamic Acid in 14 Monosolvents: Solvent Effects Analysis, Molecular Simulation, Model Correlation, and Comparison with Structurally Similar Substances","authors":"Xiaodan Chen,&nbsp;, ,&nbsp;Wei Gao,&nbsp;, ,&nbsp;Tianqi Yu,&nbsp;, ,&nbsp;Chen Ouyang,&nbsp;, ,&nbsp;Hongcai Guo,&nbsp;, ,&nbsp;Jintao Liu,&nbsp;, ,&nbsp;Weikun Tang,&nbsp;, and ,&nbsp;Peng Wang*,&nbsp;","doi":"10.1021/acs.jced.5c00424","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00424","url":null,"abstract":"<p >Fmoc-<span>l</span>-glutamic acid, as a derivative of glutamic acid, exhibits prominent applicability in biochemical science and medicinal chemistry. In order to improve the relevant database, this study used the static gravimetric method to determine the solubility of Fmoc-<span>l</span>-glutamic acid in 14 single solvents (including methanol, ethanol, <i>n</i>-propanol, <i>n</i>-butanol, isopropanol, <i>n</i>-pentanol, methyl acetate, ethyl acetate, propyl acetate, butyl acetate, dimethyl carbonate, acetone, 2-butanone, and acetonitrile) within the temperature range of 283.15–323.15 K. The experimental data reveal that the dissolution capability of Fmoc-<span>l</span>-glutamic acid is enhanced as the temperature rises in all investigated solvent systems. By combining molecular electrostatic potential surface (MEPS) analysis and interaction energy calculation, this work elucidated the intermolecular interaction mechanism of Fmoc-<span>l</span>-glutamic acid with solvents. Research has confirmed that solvent polarity (<i>E</i><sub>T</sub>(30)), hydrogen bonding, and cohesive energy density mainly affect the solvation behavior. In addition, the solubility of Fmoc-<span>l</span>-glutamic acid in 14 single solvents was evaluated using Hansen solubility parameters (HSPs) and interaction region indicator (IRI). By comparing the solubility behavior of Fmoc-<span>l</span>-glutamic acid and <span>l</span>-glutamic acid 5-methyl ester, the solubility of structurally similar substances in the same solvent was explored.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"4285–4301"},"PeriodicalIF":2.1,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242139","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
Breaking Biofuel-Based Isobutanol-Water Azeotropes by Salting-out Effect 盐析效应分解生物燃料基异丁醇-水共沸物
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-09-19 DOI: 10.1021/acs.jced.5c00516
Yuanxin Zhao*, 
{"title":"Breaking Biofuel-Based Isobutanol-Water Azeotropes by Salting-out Effect","authors":"Yuanxin Zhao*,&nbsp;","doi":"10.1021/acs.jced.5c00516","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00516","url":null,"abstract":"<p >Isobutanol is a promising biofuel that can be produced via fermentation. However, its separation from water is challenging due to the formation of an azeotrope during distillation. This study investigates the effects of K<sub>3</sub>PO<sub>4</sub> concentration and temperature on the phase separation of isobutanol–water azeotropes. Results show that increasing salt concentration significantly enhances isobutanol recovery and dehydration efficiency, while temperature has a relatively minor effect. Isobutanol recovery exceeded 99.9% and dehydration ratios surpassed 90% at higher salt concentrations, with minimal influence from temperature. The water content in the isobutanol-rich phase decreases sharply with salt addition, and the solubility of isobutanol in the aqueous phase shows a strong logarithmic decline. A good linear fit (<i>R</i><sup>2</sup> &gt; 0.997) confirms the reliability of the correlation. These findings demonstrate that salting-out using K<sub>3</sub>PO<sub>4</sub> is a highly effective strategy for improving the separation of fermentation-based isobutanol.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"4195–4203"},"PeriodicalIF":2.1,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242137","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 on the Thermodynamic Properties of Two Quaternary Ammonium Salt-Based Deep Eutectic Solvents and Their Efficient Extraction Performance of Phenol from Model Coal Tar 两种季铵盐基深度共晶溶剂的热力学性质及其对模型煤焦油中苯酚的高效萃取性能研究
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-09-19 DOI: 10.1021/acs.jced.5c00354
Jian Wang, , , Zhixu Zhang, , , Xinyi Ge, , , Hongtao Cao, , , Ying Wei*, , , Qingguo Zhang*, , and , Yingying Zuo*, 
{"title":"Study on the Thermodynamic Properties of Two Quaternary Ammonium Salt-Based Deep Eutectic Solvents and Their Efficient Extraction Performance of Phenol from Model Coal Tar","authors":"Jian Wang,&nbsp;, ,&nbsp;Zhixu Zhang,&nbsp;, ,&nbsp;Xinyi Ge,&nbsp;, ,&nbsp;Hongtao Cao,&nbsp;, ,&nbsp;Ying Wei*,&nbsp;, ,&nbsp;Qingguo Zhang*,&nbsp;, and ,&nbsp;Yingying Zuo*,&nbsp;","doi":"10.1021/acs.jced.5c00354","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00354","url":null,"abstract":"<p >Phenol serves as a crucial fundamental raw material in the organic chemical industry. The extraction of phenol from model coal tar using deep eutectic solvents (DESs) offers significant economic, social, and environmental advantages. In this work, we design two quaternary ammonium salt-based DESs ([2choline chloride (2ChCl): oxalic acid (OA)] and [choline chloride: 2malonic acid]). The density, surface tension, and electrical conductivity of these DESs were measured, and the thermodynamic parameters such as the molecular volume (<i>V</i><sub>m</sub>), molar volume (<i>V</i>), molar surface Gibbs energy (<i>g</i><sub>s</sub>), and molar electrical conductivity (<i>Λ</i><sub>m</sub>) of all DESs were calculated. Based on thermodynamic properties, the effects of quaternary ammonium salt-based DESs on the extraction efficiency of phenol under various extraction conditions were investigated. Under optimal extraction conditions, the phenol extraction efficiency of [2ChCl:OA] remained as high as 97.74% after three extraction cycles. Combined with infrared spectroscopy (IR) characterization, DFT calculation, and molecular dynamics simulation (MD), the main mechanism of the efficient and selective extraction of phenol by DESs was discussed. Combining thermodynamic properties and extraction mechanism analysis in this work can provide a potential assistant method for the comprehensive performance evaluation of DESs in further application.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"3965–3975"},"PeriodicalIF":2.1,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242125","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 Investigation on Glutaric Acid Reactive Separation Using Tri-n-butyl Phosphate in Octanol and Oleyl Alcohol at 298 ± 1 K 磷酸三正丁酯在辛醇和油醇中298±1 K反应分离戊二酸的实验研究
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-09-19 DOI: 10.1021/acs.jced.5c00479
Ashwini S. Thakre, , , Diwakar Z. Shende, , and , Kailas L. Wasewar*, 
{"title":"Experimental Investigation on Glutaric Acid Reactive Separation Using Tri-n-butyl Phosphate in Octanol and Oleyl Alcohol at 298 ± 1 K","authors":"Ashwini S. Thakre,&nbsp;, ,&nbsp;Diwakar Z. Shende,&nbsp;, and ,&nbsp;Kailas L. Wasewar*,&nbsp;","doi":"10.1021/acs.jced.5c00479","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00479","url":null,"abstract":"<p >Glutaric acid is a fundamental precursor in a wide range of pharmaceuticals and functional chemicals. Reactive separation offers a more efficient recovery method compared to traditional techniques such as electrodialysis, distillation, and membrane separation. In this work, tri-<i>n</i>-butyl phosphate (TBP) at different concentrations (10–50 vol %) in oleyl alcohol and octanol is used for the reactive separation of glutaric acid (0.195 to 1.133 mol kg<sup>–1</sup>) at 298 ± 1 K under atmospheric pressure. Key extraction process parameters, including extraction efficiency (<i>E</i>%), distribution coefficient (<i>K</i><sub>D</sub>), loading ratio (<i>z</i>), and equilibrium complexation constant (<i>K</i><sub>E</sub>), were examined. Oleyl alcohol outperformed octanol, resulting in a <i>K</i><sub>D</sub> of 8.77 and an extraction efficiency of 84.76% at a TBP concentration of 3.624 mol·kg<sup>–1</sup>. Process design parameters, including the minimal ratio of solvent-to-feed and the number of theoretical stages, were estimated for liquid–liquid extraction column design. Equilibrium characteristics were analyzed using the mass action law, relative basicity, linear solvation energy relationship (LSER), and the Langmuir model. The relative basicity model provided the closest fit to experimental data, with an error margin under 5%. The findings offer detailed insights into equilibrium characteristics and contribute to the development of efficient reactive extraction systems for glutaric acid.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"4183–4194"},"PeriodicalIF":2.1,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242138","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 Data of VLLE, and Dynamic Viscosity for Furfural + Undecane and Furfural + Pentane Systems and Their Application to Process Simulation 糠醛+十一烷和糠醛+戊烷体系的VLLE、动态粘度实验数据及其在工艺模拟中的应用
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-09-18 DOI: 10.1021/acs.jced.5c00471
Jorge A. Velásquez*, , , Jorge H. Sánchez, , , Luis F. Cardona, , and , Luis A. Forero, 
{"title":"Experimental Data of VLLE, and Dynamic Viscosity for Furfural + Undecane and Furfural + Pentane Systems and Their Application to Process Simulation","authors":"Jorge A. Velásquez*,&nbsp;, ,&nbsp;Jorge H. Sánchez,&nbsp;, ,&nbsp;Luis F. Cardona,&nbsp;, and ,&nbsp;Luis A. Forero,&nbsp;","doi":"10.1021/acs.jced.5c00471","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00471","url":null,"abstract":"<p >This work presents experimental data for liquid–liquid (LLE), vapor–liquid (VLE), and dynamic viscosity equilibria of the furfural + undecane and furfural + pentane mixtures at 85.25 kPa. Thermodynamic properties were measured across a broad range of temperatures and compositions using validated equipment with low expanded uncertainties: 0.21 K for VLE, 0.42 K for LLE, 0.12 K for viscosity temperature, and 0.177 mPa·s for viscosity (at 95% confidence level). The LLE, VLE, and VLLE data were modeled with a modified Peng–Robinson equation of state coupled with Huron-Vidal mixing rules and the NRTL model. Viscosity was modeled using a generalized logistic function and the Eyring-Wilson-Porter mixing rule. For the furfural + undecane system, average relative absolute deviations were 0.19% for LLE, 0.49% for VLE, and 3.67% for viscosity. For the furfural + pentane mixture, the VLLE deviation was 0.72%. A chemical process to produce undecane from furfural was also simulated, including aldol condensation, hydrocycloaddition, and hydrodeoxygenation reactions. A subsequent vapor–liquid–liquid separation followed by distillation was carried out using a rigorous stage-by-stage methodology in combination with the modified Peng–Robinson equation of state (EoS). The process achieved a 99.9% undecane recovery. The results provide a solid foundation for future research and industrial applications in biobased chemical production.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"4167–4182"},"PeriodicalIF":2.1,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242123","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 of Fmoc-l-Leucine in 12 Monosolvents: Solvent Effects Analysis, Molecular Simulation, Model Correlation, and Comparison with Structurally Similar Substances fmoc -l-亮氨酸在12种单溶剂中的溶解度:溶剂效应分析、分子模拟、模型关联以及与结构相似物质的比较
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-09-17 DOI: 10.1021/acs.jced.5c00394
Long Zhao, , , Chenxu Gan, , , Jiale Xu, , , Zhuo Liu, , , Ziteng Li, , , Peng Wang*, , and , Bingbing Li*, 
{"title":"Solubility of Fmoc-l-Leucine in 12 Monosolvents: Solvent Effects Analysis, Molecular Simulation, Model Correlation, and Comparison with Structurally Similar Substances","authors":"Long Zhao,&nbsp;, ,&nbsp;Chenxu Gan,&nbsp;, ,&nbsp;Jiale Xu,&nbsp;, ,&nbsp;Zhuo Liu,&nbsp;, ,&nbsp;Ziteng Li,&nbsp;, ,&nbsp;Peng Wang*,&nbsp;, and ,&nbsp;Bingbing Li*,&nbsp;","doi":"10.1021/acs.jced.5c00394","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00394","url":null,"abstract":"<p >Fmoc-<span>l</span>-leucine shows significant application potential in fields such as self-assembled materials, nanotechnology, biomaterials, and drug delivery; however, there has been no report on its solubility until now. This study not only fills the gap in Fmoc-<span>l</span>-leucine solubility data but also provides important support for its industrial applications, functional material design, and fundamental research on amino acid derivatives through multidimensional methods and structure–property correlation analysis (qualitative analysis, quantitative analysis, and model correlation). This study used the static weighing method to determine the solubility of Fmoc-<span>l</span>-leucine in the temperature range of 283.15 to 323.15 K, with results showing that solubility increases with rising temperature. Additionally, binding energy, MEPs, and HS analyses were conducted, indicating that the dissolution process is primarily influenced by hydrogen bonding. Furthermore, the relationships between solubility and molecular structure were explored for Fmoc-<span>l</span>-leucine, <span>l</span>-leucine, and <i>N</i>-acetyl-<span>l</span>-leucine, revealing that the Fmoc group significantly influences solubility. In summary, the data were correlated using four thermodynamic models (modified Apelblat model, NRTL model, Margules model, and UNIQUAC model). The results indicated that the modified Apelblat model provided the best fit.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"4273–4284"},"PeriodicalIF":2.1,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242119","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
Temperature-Dependent Solubility of Cholic Acid and Deoxycholic Acid in Ten Pure Solvents at Temperatures from 283.15 to 333.15 K: Experimental Measurement, Model Correlation, and Thermodynamic Analysis 温度依赖性溶解度的胆酸和脱氧胆酸在十种纯溶剂在283.15至333.15 K的温度:实验测量,模型相关,和热力学分析
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-09-17 DOI: 10.1021/acs.jced.5c00344
Zexiang Ding, , , Zhenguang Liu, , , Fanding Rong, , , Xinyan Dong, , , Yifeng Cao*, , , Baojian Liu, , , Qiwei Yang, , , Zhiguo Zhang, , , Qilong Ren, , and , Zongbi Bao*, 
{"title":"Temperature-Dependent Solubility of Cholic Acid and Deoxycholic Acid in Ten Pure Solvents at Temperatures from 283.15 to 333.15 K: Experimental Measurement, Model Correlation, and Thermodynamic Analysis","authors":"Zexiang Ding,&nbsp;, ,&nbsp;Zhenguang Liu,&nbsp;, ,&nbsp;Fanding Rong,&nbsp;, ,&nbsp;Xinyan Dong,&nbsp;, ,&nbsp;Yifeng Cao*,&nbsp;, ,&nbsp;Baojian Liu,&nbsp;, ,&nbsp;Qiwei Yang,&nbsp;, ,&nbsp;Zhiguo Zhang,&nbsp;, ,&nbsp;Qilong Ren,&nbsp;, and ,&nbsp;Zongbi Bao*,&nbsp;","doi":"10.1021/acs.jced.5c00344","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00344","url":null,"abstract":"<p >Cholic acid (CA) and deoxycholic acid (DCA) are natural bioactive compounds found in animal bile. In this study, the equilibrium solubility of CA and DCA was measured in ten organic solvents (esters, alcohols, ketones, and furfural), using a static method from 283.15 to 333.15 K. The results demonstrated that the solubility of both CA and DCA increased with rising temperature. At a given temperature, CA exhibited a solubility lower than that of DCA in esters; conversely, CA was more soluble than DCA in the other solvents studied. Experimental data were correlated with four models: the modified Apelblat equation, the Buchowski–Ksiazaczak λ<i>h</i> equation, the Wilson model, and the nonrandom two-liquid (NRTL) model. The influence of solvent properties on solubility was further examined using the Kamlet–Abboud–Taft Linear Solvation Energy Relationship (KAT–LSER) equation, revealing that solvent hydrogen-bond basicity (β) and polarizability/dipolarity (π*) significantly affect solubility. Additionally, thermodynamic parameters (Δ<sub>dis</sub><i>H</i><sup>0</sup>, Δ<sub>dis</sub><i>S</i><sup>0</sup>, Δ<sub>dis</sub><i>G</i><sup>0</sup>, %ζ<sub>H</sub>, and %ζ<sub>TS</sub>) for the dissolution of both compounds were determined. Positive values for Δ<sub>dis</sub><i>H</i><sup>0</sup> and Δ<sub>dis</sub><i>G</i><sup>0</sup> confirm that the dissolution processes are endothermic and nonspontaneous. Overall, this study provides valuable guidance for solvent selection in the separation and purification of bile acids and enriches the solubility database.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"4228–4239"},"PeriodicalIF":2.1,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242117","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
Density, Viscosity, and Excess Molar Volume of the Binary Mixtures of 1-Propanol, 1,2-Propanediol, 1,3-Propanediol, and Glycerol 1-丙醇、1,2-丙二醇、1,3-丙二醇和甘油二元混合物的密度、粘度和过量摩尔体积
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-09-17 DOI: 10.1021/acs.jced.5c00274
Max Vogi, , , Susanne Lux, , and , Thomas Wallek*, 
{"title":"Density, Viscosity, and Excess Molar Volume of the Binary Mixtures of 1-Propanol, 1,2-Propanediol, 1,3-Propanediol, and Glycerol","authors":"Max Vogi,&nbsp;, ,&nbsp;Susanne Lux,&nbsp;, and ,&nbsp;Thomas Wallek*,&nbsp;","doi":"10.1021/acs.jced.5c00274","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00274","url":null,"abstract":"<p >Experimental data on the density and dynamic viscosity of binary mixtures of 1-propanol, 1,2-propanediol, 1,3-propanediol, and glycerol at temperatures from 293.15 to 343.15 K are reported. For the majority of binary mixtures, this is the first time that the dynamic viscosity has been measured. Excess molar volumes are calculated and fitted to Redlich–Kister polynomials. The mixture viscosity has been fitted using the Grunberg–Nissan mixing rule to a maximum mean relative deviation of MRD = 1.10%.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"3944–3954"},"PeriodicalIF":2.1,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jced.5c00274","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242116","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
LLE Data of (Water + 2-Methoxy-phenol + C9–C11 Alcohols) Ternary Systems at 303.2 K: Experimental Investigation and Modeling via Thermodynamic and Linear Solvation Energy Relationship Approaches 303.2 K下(水+ 2-甲氧基苯酚+ C9-C11醇)三元体系的LLE数据:热力学和线性溶剂化能关系法的实验研究和建模
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-09-16 DOI: 10.1021/acs.jced.5c00419
Sina Shekarsaraee*,  and , Bahareh Bussary, 
{"title":"LLE Data of (Water + 2-Methoxy-phenol + C9–C11 Alcohols) Ternary Systems at 303.2 K: Experimental Investigation and Modeling via Thermodynamic and Linear Solvation Energy Relationship Approaches","authors":"Sina Shekarsaraee*,&nbsp; and ,&nbsp;Bahareh Bussary,&nbsp;","doi":"10.1021/acs.jced.5c00419","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00419","url":null,"abstract":"<p >This study investigated the liquid–liquid equilibrium (LLE) behavior of three ternary systems containing water, 2-methoxy-phenol, and either 1-nonanol, 1-decanol, or 1-undecanol at 303.2 K and 101.3 kPa. Tie-line data were obtained through Karl Fischer titration and HPLC analysis. The experimental LLE data were successfully correlated using both NRTL and UNIQUAC thermodynamic models, achieving excellent agreement with root-mean-square deviation values below 0.3%. Activity coefficient analysis using optimized NRTL binary parameters revealed distinct behavioral patterns: 2-methoxy-phenol exhibited negative deviations from ideality in the organic phase, while all other components showed positive deviations. Water activity coefficients in the aqueous phase remained near unity with minimal deviation from ideal behavior. Extraction performance evaluation through distribution coefficients and selectivities demonstrated that all three alcohols provided comparable selectivity values ranging from 491 to 651. However, distribution coefficients showed a clear inverse relationship with alcohol chain length, decreasing in the order 1-nonanol &gt; 1-decanol &gt; 1-undecanol. Catalán linear solvation energy relationship analysis identified dipolarity and basicity as factors that enhance distribution coefficients, while acidity and polarizability negatively influence extraction efficiency.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"4140–4156"},"PeriodicalIF":2.1,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242094","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 Transferable All-Atom Force Field for Thermophysical Properties of Methyl Nonafluorobutyl Ether, 1-Methoxyheptafluoropropane and Its Binary Mixture 甲基非氟丁基醚、1-甲氧基七氟丙烷及其二元混合物热物理性质的可转移全原子力场
IF 2.1 3区 工程技术
Journal of Chemical & Engineering Data Pub Date : 2025-09-15 DOI: 10.1021/acs.jced.5c00485
Nan Zhang, , , Jie Lu, , , Xiaona Huang, , , Dezhao Huang, , , Shijing Wu, , , Peng Hu*, , and , Yanan Yue*, 
{"title":"A Transferable All-Atom Force Field for Thermophysical Properties of Methyl Nonafluorobutyl Ether, 1-Methoxyheptafluoropropane and Its Binary Mixture","authors":"Nan Zhang,&nbsp;, ,&nbsp;Jie Lu,&nbsp;, ,&nbsp;Xiaona Huang,&nbsp;, ,&nbsp;Dezhao Huang,&nbsp;, ,&nbsp;Shijing Wu,&nbsp;, ,&nbsp;Peng Hu*,&nbsp;, and ,&nbsp;Yanan Yue*,&nbsp;","doi":"10.1021/acs.jced.5c00485","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00485","url":null,"abstract":"<p >Hydrofluoroethers are widely used for thermal management in lithium-ion batteries, yet studies of their thermodynamic properties and microscopic characteristics remain limited. In this study, a transferable all-atom force field for HFE-7000 has been developed utilizing ab initio calculations. The nonbonded interactions and dihedral torsions are characterized by a Lennard-Jones 12–6 model and an OPLS cosine function, respectively. The vapor–liquid equilibrium (VLE) properties, along with the critical properties of pure HFE-7000, are simulated using the Gibbs ensemble Monte Carlo method, utilizing the developed parameters. The simulated values for the VLE and critical properties of HFE-7000 show a good agreement with the experimental values. Over the temperature range from 283.15 to 413.15 K, the average absolute relative deviations of heats of vaporization, saturated vapor pressure and saturated densities of liquid and vapor phases are 2.26%, 4.14%, 0.83%, and 3.39%, respectively. The transferability of the parameters is verified via simulating VLE properties of the MFE and the HFE-7000 + HFO-1234yf binary mixture. Consequently, the developed parameters demonstrate adequate accuracy and transferability to serve as a reliable foundation for further investigations on the thermodynamic properties of hydrofluoroethers and their mixtures.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"4105–4115"},"PeriodicalIF":2.1,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242110","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}
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