Journal of Chemical & Engineering Data最新文献

{"title":"Thermophysical Properties and Quantum Chemical Calculations of 1-Butyl-3-methylimidazolium Trifluoromethanesulfonate ([BMIM][CF3SO3]) in Molecular Organic Solvent Mixtures at Various Temperatures","authors":"Malik Raihan Ahmad,&nbsp;, ,&nbsp; Riyazuddeen*,&nbsp;, ,&nbsp;Samima Khatun,&nbsp;, ,&nbsp;Adil Mahammad,&nbsp;, ,&nbsp;Insha Akbar,&nbsp;, ,&nbsp;Urooj Fatima,&nbsp;, and ,&nbsp;Mohammad Jane Alam,&nbsp;","doi":"10.1021/acs.jced.5c00382","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00382","url":null,"abstract":"<p >The thermophysical properties of the pure ionic liquid, 1-butyl-3-methylimidazolium trifluoromethanesulfonate ([BMIM][CF₃SO₃]) and solvents, 2-methoxyethanol (2-MEOH) and 2-propoxyethanol (2-PEOH), along with their binary mixtures [BMIM][CF₃SO₃] + 2-MEOH and [BMIM][CF₃SO₃] + 2-PEOH, including densities (ρ), sound velocities (u), and dynamic viscosities(η), have been measured experimentally over entire mole fractions and the temperature range of 298.15 to 323.15 K at a constant pressure, 1 atm. The excess molar volumes (<i>V</i>^E), dynamic viscosities deviations (Δη), and isentropic compressibilities deviations (Δκ_s) have been calculated. The Redlich–Kister polynomial is used to fit the derived parameters (<i>V</i>^E, Δη, Δκ_s) and determine the <i>R</i>² values, standard deviations, and fitted coefficients. Furthermore, the Prigogine–Flory–Patterson (PFP) theory was applied to <i>V</i>^E for binary mixtures. In addition, Fourier Transform Infrared (FTIR) spectroscopy has been applied to probe interactions through key functional groups involved in hydrogen bonding of the ionic liquid (IL) in binary mixtures interactions. Additionally, density functional theory (DFT) has been employed to reveal interactions at the atomic scale in the IL and binary mixtures by using the dispersion corrected DFT, i.e., D3-B3LYP with the 6-311G (d, p) basis set. This study explores the solvent effects via counterpoise energy correction. Moreover, HOMO–LUMO, reduced density gradient (RDG), non-covalent interactions (NCI), and reactivity descriptors have been calculated. The RDG and NCI plots illustrate the noncovalent interaction, and reactivity descriptors quantify the strength and stability of the interactions.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"3976–3989"},"PeriodicalIF":2.1,"publicationDate":"2025-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242109","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}

{"title":"Isobaric Vapor–Liquid Equilibrium of the Azeotropic Mixture n-Hexane + Ethanol with 1-Butylpyrrolidin-2-one as a Greener Entrainer and 1-Methylpyrrolidin-2-one as a Benchmark Entrainer","authors":"Dhoni Hartanto*,&nbsp;, ,&nbsp;Boelo Schuur,&nbsp;, ,&nbsp;Anton A. Kiss,&nbsp;, and ,&nbsp;André B. de Haan,&nbsp;","doi":"10.1021/acs.jced.5c00445","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00445","url":null,"abstract":"<p >Green solvents have emerged as promising green entrainers to substitute conventional entrainers in extractive distillation to separate azeotropic mixtures. However, the limited availability of thermodynamic data for green-solvent-containing mixtures continues to hinder their practical implementation in this process. This study is the first to report experimental vapor–liquid equilibrium (VLE) data for the <i>n</i>-hexane + ethanol azeotropic system containing the greener entrainer 1-butylpyrrolidin-2-one (NBP) alongside the benchmark entrainer 1-methylpyrrolidin-2-one (NMP). Using a Fischer Labodest VLE602 ebulliometer, VLE measurements were performed at pressures of 50.0 and 100.0 kPa and various entrainer-to-feed ratios (E/F). The reliability of the reported VLE data was tested and confirmed using the Van Ness thermodynamic consistency test. The results show that NBP enhances relative volatility and effectively eliminates the azeotrope, performing comparably to the benchmark entrainer NMP. The nonrandom-two-liquid (NRTL) model was utilized to regress the investigated VLE data and determine the optimum binary interaction parameters (BIPs). As a result, the NRTL model demonstrates good agreement with the experimental data. This thermodynamic modeling confirms the data’s reliability and suitability for process design, highlighting NBP’s potential as an environmentally friendly alternative entrainer in extractive distillation.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"4091–4104"},"PeriodicalIF":2.1,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242074","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}

{"title":"Investigation on Solid–Liquid Equilibrium for Nitrogen + Argon and Nitrogen + Tetrafluoromethane Binary Systems","authors":"Yuqing Zhao,&nbsp;, ,&nbsp;Xian Wang*,&nbsp;, ,&nbsp;Wei Yin,&nbsp;, ,&nbsp;Yanxing Zhao*,&nbsp;, and ,&nbsp;Maoqiong Gong,&nbsp;","doi":"10.1021/acs.jced.5c00213","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00213","url":null,"abstract":"<p >The solid–liquid equilibrium (SLE) at cryogenic temperature is crucial foundational information in various fields, including mixed-refrigerant refrigeration technology, high-temperature superconductors, and aerospace propellants. In this study, SLE data for binary mixtures of nitrogen (N₂) + argon (Ar) and nitrogen (N₂) + tetrafluoromethane (CF₄) were experimentally measured over the full composition range. The experimental measurements were conducted using a combined visual and thermal analysis method. The temperature range for the N₂ + Ar system was from 62.75 to 76.78 K, while the N₂ + CF₄ system data were obtained in the temperature range from 61.78 to 86.76 K, showing eutectic behavior. Several thermodynamic models were applied to correlate the data, among which the NRTL model demonstrated the best correlation, with an average absolute relative deviation (<i>AARD</i>_<i>T</i>) of 1.40%.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"4204–4213"},"PeriodicalIF":2.1,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242161","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}

{"title":"Solid-Liquid Phase Equilibria of the Ternary System K2B4O7–KHCO3–H2O at 273.2, 288.2, and 323.2 K","authors":"Fan Liao,&nbsp;, ,&nbsp;Shi-Hua Sang*,&nbsp;, ,&nbsp;Chun-Tao Hu,&nbsp;, and ,&nbsp;Ling-Xuan Wang,&nbsp;","doi":"10.1021/acs.jced.5c00385","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00385","url":null,"abstract":"<p >The K₂B₄O₇–KHCO₃–H₂O ternary system serves as a prototypical subsystem for brine in the marine Triassic gas fields of the Sichuan Basin. Investigating its multitemperature phase equilibria is vital for brine resource development. In this work, the isothermal dissolution equilibrium method was employed to study the solid–liquid phase equilibria of the K₂B₄O₇–KHCO₃–H₂O ternary system at 273.2, 288.2, and 323.2 K, pinpointing the system’s solid–liquid phase region. The findings show that at the three temperatures, this ternary system possesses a solitary invariant point, two univariant curves, and two solid-phase crystallization regions. As the temperature increasing, the system’s density increases, yet the crystal forms stay constant as KHCO₃ and K₂B₄O₇·4H₂O. Meanwhile, the solubility of K₂B₄O₇ and its salting-out effect on KHCO₃ both rise with temperature. Furthermore, the Pitzer model and its parameters were employed to fit the single-salt parameters and ln<i>Ksp</i> of K₂B₄O₇ at 273.2 and 323.2 K, and mixed-ion interaction parameters θ_{HCO₃^–,B₄O₇^2–} and Ψ_{K⁺,HCO₃^–,B₄O₇^2–} at 273.2, 288.2, and 323.2 K. Combining the Pitzer model with the particle swarm optimization algorithm, the solubilities of the K₂B₄O₇–KHCO₃–H₂O ternary system were predicted at three temperatures. The high consistency between experimental and calculated values confirms the excellent applicability of the model parameters.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"4263–4272"},"PeriodicalIF":2.1,"publicationDate":"2025-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242160","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}

{"title":"Viscosity of Hydrogen-Enriched Natural Gas Blends (xH2 = 0, 5, 20, 50, and 80%) from 223 to 323 K and up to 30 MPa","authors":"Friday Junior Owuna,&nbsp;, ,&nbsp;Antonin Chapoy*,&nbsp;, ,&nbsp;Pezhman Ahmadi,&nbsp;, and ,&nbsp;Rod Burgass,&nbsp;","doi":"10.1021/acs.jced.5c00401","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00401","url":null,"abstract":"<p >Natural gas (NG) transmission networks have been recognized as a cost-effective strategy for the distribution of hydrogen (H₂). Thermophysical properties of H₂-enriched NG are critical to the design and operations of these mixtures. Viscosities of H₂-enriched NG mixtures (with H₂ mol % values of 0, 5, 20, 50, and 80) were measured at temperatures from 223 to 323 K and pressures up to 30 MPa using a capillary tube viscometer. The measured viscosity data were evaluated against the predictions of a residual entropy scaling (SRES) method, the corresponding states using molecular dynamic simulations of Lennard-Jones fluids, a one-fluid reference corresponding states model (Pedersen), and an extended corresponding state SUPERTRAPP model. All the models were adequate for predicting the measured viscosities. This work contributes accurate viscosity data for H₂-enriched NG blends and enhances the understanding of the blends’ properties, which enable modification to the NG distribution facilities to accommodate H₂ transportation.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"3990–4005"},"PeriodicalIF":2.1,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jced.5c00401","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242155","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}

{"title":"Comprehensive Review of the Impact of Thermodynamic Inhibitors and the Predictive Power of Machine Learning Models on Hydrate Formation Pressure and Temperature","authors":"Mohammad Amin Behnam Motlagh,&nbsp;, ,&nbsp;Rohallah Hashemi*,&nbsp;, ,&nbsp;Zahra Taheri Rizi,&nbsp;, ,&nbsp;Mohsen Mohammadi,&nbsp;, ,&nbsp;Mahbobeh Mohammadtaheri,&nbsp;, and ,&nbsp;Behnam Zarei Eslam,&nbsp;","doi":"10.1021/acs.jced.5c00025","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00025","url":null,"abstract":"<p >Gas hydrate formation presents challenges in the petroleum and gas industry, such as pipeline blockages. This study evaluates thermodynamic inhibitors, including amino acids, ionic liquids, salts, and commercial inhibitors, using 213 data entries covering a range of gases and inhibitors over pressures from 0.13 to 200 MPa and temperatures from 238.15 to 333.15 K. Glycine is identified as the most effective amino acid inhibitor, especially when combined with methanol. The inhibition efficiency of ionic liquids depends on functional groups (e.g., OH, NH₂) and side chain lengths, while salts like MgCl₂ perform well due to high ionic charge densities. Methanol and monoethylene glycol remain effective in high-flow systems. Machine learning models, including random forest (RF), support vector machines (SVM), deep neural networks (DNN), and convolutional neural networks (CNN), were applied to predict hydrate formation conditions. The RF model showed the best accuracy with an <i>R</i>² of 0.96 and a root-mean-square error (RMSE) of 1.51 MPa for pressure, and an <i>R</i>² of 0.92 and an RMSE of 2.66 K for temperature. Compared to physically based models, these machine learning methods demonstrated better generalization across varied compositions and inhibitor types, particularly in cases involving complex nonlinear interactions, offering a powerful approach to optimize hydrate control strategies in operations.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"3891–3943"},"PeriodicalIF":2.1,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242159","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}

{"title":"Determination and Correlation of Solubility of 2,4,6,8,10,12-Hexacyclopropyl-2,4,6,8,10,12-hexaazaisowurtzitane in 12 Pure Solvents at Temperatures Ranging from 278.15K to 318.15K","authors":"Jianhui Du,&nbsp;, ,&nbsp;Yunlu Li*,&nbsp;, ,&nbsp;Guoliang Jin,&nbsp;, ,&nbsp;Jianlong Wang,&nbsp;, and ,&nbsp;Lizhen Chen*,&nbsp;","doi":"10.1021/acs.jced.5c00434","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00434","url":null,"abstract":"<p >2,4,6,8,10,12-Hexacyclopropyl-2,4,6,8,10,12-hexaazaisowurtzitane (HCPIW) is a novel nitration precursor used in the synthesis of CL-20 (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane). Investigating the solubility of HCPIW is of significant importance for optimizing its synthesis and crystallization processes, as well as for advancing the development of the CL-20 synthetic route. However, to the best of our knowledge, no studies have been reported on the solubility of HCPIW. To support downstream processing, its solubility in 12 pure solvents (dichloromethane, chloroform, carbon tetrachloride, 1,1,2-trichloroethane, 1,2-dichloroethane, <i>n</i>-hexane, cyclohexane, ethyl acetate, acetone, methanol, ethanol, and acetonitrile) was determined by the gravimetric method over the temperature range of 278.15 to 318.15 K. The experimental solubility data were correlated using the Apelblat equation, Yaws model, van’t Hoff equation, and a polynomial empirical model. All four models exhibited excellent agreement with the experimental data, with correlation coefficients (<i>R</i>²) exceeding 0.99 and root-mean-square deviations (RMSD) approaching zero. These models are thus suitable for accurately describing the solubility behavior of HCPIW. This study provides essential thermodynamic data to support further research and process development involving HCPIW.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"4302–4314"},"PeriodicalIF":2.1,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242156","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}

{"title":"Molecular Mechanism and Liquid–Liquid Equilibrium of Ionic Liquids for the Extraction Process of the Cyclohexane-Tert-Butanol Azeotropic System","authors":"Siyi Han,&nbsp;, ,&nbsp;Dongxiang Zhang*,&nbsp;, ,&nbsp;Chi Jin,&nbsp;, ,&nbsp;Yu Sheng,&nbsp;, ,&nbsp;Meiling Zhang,&nbsp;, ,&nbsp;Hua Xin,&nbsp;, ,&nbsp;Qinqin Zhang,&nbsp;, and ,&nbsp;Zhigang Zhang*,&nbsp;","doi":"10.1021/acs.jced.5c00398","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00398","url":null,"abstract":"<p >Cyclohexane (CYH) is commonly used for <i>tert</i>-butanol (TBA) dehydration, forming a difficult to separate at room temperature minimum-boiling azeotrope with TBA, which cannot be separated by simple distillation. Liquid–liquid extraction is particularly notable for its energy efficiency and environmental friendliness. Ionic liquids (ILs) can replace conventional extractants due to their low volatility and low toxicity. In this study, three trifluoroacetate-based ILs ([C₂MIM][TFA], [C₄MIM][TFA], [C₆MIM][TFA]) were identified through COSMO-RS screening and experimentally evaluated for CYH-TBA separation. Liquid–liquid equilibrium data for the CYH-TBA-ILs system were measured at 303.15 K and atmospheric pressure. Extraction performance was evaluated through computational distribution coefficients and selectivity. Experimental data were well-correlated using the NRTL model, with parameters validated through the “GMcal_TieLinesLL” tool analysis. Comprehensive quantum chemical analyses, including interaction energies, electrostatic potential mapping, IGMH, and QTAIM topological assessments, revealed the molecular-level separation mechanism. Results demonstrate significantly stronger IL-TBA interactions compared to IL-CYH, primarily mediated through hydrogen bonding rather than van der Waals forces. This work contributes significant understanding to the IL-mediated separation of azeotropic mixtures, revealing the fundamental principles governing this process.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"4125–4139"},"PeriodicalIF":2.1,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242157","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}

{"title":"Exploring the Physicochemical Properties and PC-SAFT Modeling of a Mixture of Deep Eutectic Solvent (Choline Chloride and Butyric Acid) + Water","authors":"Aafia Sheikh*,&nbsp;, ,&nbsp;Ariel Hernández*,&nbsp;, and ,&nbsp;Athar Yaseen Khan,&nbsp;","doi":"10.1021/acs.jced.5c00423","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00423","url":null,"abstract":"<p >This study reports measurement of density (ρ), speed of sound (<i>u</i>), and dynamic viscosity (η) of a choline chloride and butyric acid deep eutectic solvent (ChCl/BA DES) and investigates its physicochemical properties and its aqueous mixtures for the entire range of composition at <i>T</i> = 303.15–343.15 K. The density data are fitted by the second-degree polynomial equation in <i>T</i>, and the fourth-degree polynomial equation in the mole fraction of ChCl/BA DES (<i>x</i>₁) is fitted well for both ρ and η. Excess molar volume (<i>V</i>^E) shows a positive deviation from ideality with the minimum centered at <i>x</i>₁ ≈ 0.5. Viscosity deviation (Δη) exhibits a minimum at <i>x</i>₁ ≈ 0.5, aligning with <i>V</i>^E behavior and confirming mixture stability. Isentropic compressibility deviation (Δκ_S) shows a negative deviation with a minimum at <i>x</i>₁ ≈ 0.15. Excess properties (<i>V</i>^E, Δκ_S and Δη) are correlated by the Redlich–Kister (R–K) polynomial equation. The molar volume (<i>V</i>), lattice energy (<i>U</i>_pot), molar entropy (<i>S</i>⁰), and intermolecular free length (<i>L</i>_f) are evaluated to understand the derived thermodynamic properties. Temperature dependence of η is compared using Vogel–Fulcher–Tammann (VFT) and Arrhenius equations. The PC-SAFT equation of state quantitatively predicts ρ and <i>V</i>^E of a pseudo-binary mixture composed of a DES and water with improved accuracy using the fitted approach.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 10","pages":"4031–4050"},"PeriodicalIF":2.1,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145242127","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}

{"title":"Binary Mixtures of n-Alkylbenzenes and Pentadecane: Densities, Speeds of Sound, and Viscosities within the Range of 288.15 and 333.15 K and at 0.1 MPa","authors":"Dianne J. LuningPrak*,&nbsp; and ,&nbsp;Jim S. Cowart,&nbsp;","doi":"10.1021/acs.jced.5c00217","DOIUrl":"https://doi.org/10.1021/acs.jced.5c00217","url":null,"abstract":"<p >The physical properties of mixtures of alkanes and aromatic compounds can aid in the understanding and modeling of their combustion in engines. Herein, densities, viscosities, and speeds of sound of binary mixtures of <i>n</i>-alkylbenzenes with pentadecane and their corresponding excess molar volumes (<i>V</i>_m^E), excess speeds of sound (<i>c</i>^E), excess isentropic compressibilities (Κ_s^E), and viscosity deviations (Δη) are reported. In general, mixture densities, viscosities, and speeds of sound increased monotonically with changing mole fractions, except for the speeds of sound of toluene, ethylbenzene, propylbenzene, and butylbenzene mixtures. These properties can be used for fuel modeling purposes. <i>V</i>_m^E’s, Δη’s, <i>c</i>^E’s, and <i>K</i>_s^E’s ranged from 0.04 to 0.56 cm·mol^–1, −0.14 to 0.09 mPa·s, −14.8 to 2.5 m·s^–1, and −2.2 to 18.1 TPa^–1, respectively. Increasing the <i>n</i>-alkylbenzene size (up to decylbenzene) caused the equimolar mixture’s <i>V</i>_m^E’s, Δη’s, and <i>K</i>_s^E’s to decrease and <i>c</i>^E’s to increase at 293.15 K. The properties of smaller <i>n</i>-alkylbenzene molecules were more affected by the aromatic group. In comparison with <i>n</i>-alkylcyclohexane/pentadecane mixtures, <i>n</i>-alkylbenzene/pentadecane mixture Δη trends were similar, but <i>V</i>_m^E’s, <i>c</i>^E’s, and <i>K</i>_s^E’s trends were different, suggesting that molecular interactions of the benzyl and cyclohexyl groups affect volume and compressibility more than they affect viscosity.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 9","pages":"3527–3544"},"PeriodicalIF":2.1,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jced.5c00217","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145036337","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}