Journal of Chemical Thermodynamics最新文献

Experimental and predicted aqueous solubility and vapor pressures of food packaging migrants: 4-n-octylphenol, 4-tert-octylphenol and 4-n-nonylphenol 食品包装迁移物的实验和预测水溶性和蒸汽压：4-正辛基苯酚、4-叔辛基苯酚和 4-正壬基苯酚

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2024-10-28 DOI: 10.1016/j.jct.2024.107410

4-n-octylphenol (4-n-OP), 4-n-nonylphenol (4-n-NP) and 4-tert-octylphenol (4-tert-OP) are dangerous chemicals available in food contact materials. In order to be able to evaluate their health risk assessment in terms of exposure pathway, chemodynamic (fate) and transport (migration processes), we studied their physicochemical properties: the aqueous solubility and vapor pressure as a function of temperature. The literature suffers from a lack of data related to these properties. The aqueous solubilities for these molecules were carried out using the dynamic saturation method between 298.15 and 328.15 K. The experimental data are low and range between 10⁻⁶ and 10⁻⁸ in mole fraction. The vapor pressures of alkylphenols were measured using the static and dynamic gas saturation methods. 4-n-OP and 4-n-NP showed the lowest vapor pressure at 298.15 K (lower than 10⁻³ Pa). In a second step, Henry’s law constant and air–water partition coefficient were calculated using experimental aqueous solubility and vapor pressure measurements. All experimental data were compared with available literature data and then with calculated properties issued from UNIFAC thermodynamic model.

4-正辛基苯酚（4-n-OP）、4-正壬基苯酚（4-n-NP）和 4-叔辛基苯酚（4-tert-OP）是食品接触材料中的危险化学品。为了能够从接触途径、化学动力学（归宿）和迁移（迁移过程）等方面对它们的健康风险进行评估，我们研究了它们的物理化学特性：水溶性和蒸汽压与温度的函数关系。文献中缺乏与这些特性相关的数据。我们采用动态饱和法在 298.15 至 328.15 K 之间测定了这些分子的水溶性。使用静态和动态气体饱和法测量了烷基酚的蒸汽压。4-n-OP 和 4-n-NP 在 298.15 K 时的蒸气压最低（低于 10-3 Pa）。第二步，利用实验水溶性和蒸汽压测量值计算亨利定律常数和空气-水分配系数。所有实验数据都与现有文献数据进行了比较，然后与 UNIFAC 热力学模型得出的计算特性进行了比较。

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引用次数: 0

New thermodynamic insights into pregabalin interactions with H+, Na+, Mg2+, Ca2+, Cu2+, Zn2+: Equilibrium constants, enthalpy changes and sequestering ability 普瑞巴林与 H+、Na+、Mg2+、Ca2+、Cu2+、Zn2+ 相互作用的热力学新见解：平衡常数、焓变和螯合能力

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2024-10-26 DOI: 10.1016/j.jct.2024.107411

The thermodynamics of the interaction between (S)-(+)-3-aminomethyl-5-methylhexanoic acid (pregabalin) and protons was studied potentiometrically at different temperatures (288.15 ≤ T/K ≤ 310.15), ionic strengths (0.16 ≤ I/mol kg⁻¹(H₂O) ≤ 0.97, NaCl), (0.11 ≤ I/mol kg⁻¹(H₂O) ≤ 1.11, (C₂H₅)₄NI), (0.10 ≤ I/mol kg⁻¹(H₂O) ≤ 1.03, NaClO₄, only at T = 298.15 K). The protonation constants at infinite dilution and the corresponding enthalpy change values were determined, as well as their parameters for the dependence on the temperature and ionic strength. The results showed that the protonation reactions are exothermic, and that the entropic contribution is the driving force of the processes. Formation constants of pregabalin (L) with Zn²⁺, Cu²⁺, Ca²⁺, and Mg²⁺ were determined in NaCl(aq) at different ionic strength values, at 298.15 K. Different speciation models were proposed for the various metal/Pregabalin systems: ZnHL²⁺, ZnLOH⁰_(aq), CuL⁺, CuL₂⁰_(aq), CaL⁺, CaHL²⁺, and MgL⁺, depending on the different acid–base properties of the metals and the possible formation of sparingly soluble species. The modelling of the thermodynamic formation parameters respect to the temperature and ionic strength variation was carried out by using both the Specific Ion Interaction Theory (SIT) and an extended Debye-Hückel type equation. Being Pregabalin an emerging contaminant, it was interesting to investigate its distribution in presence of the investigated metal cations in aqueous solution simulating both biological fluid (urine) and natural water (seawater).

在不同温度（288.15 ≤ T/K ≤ 310.15）、离子强度（0.16 ≤ I/mol kg-1(H2O) ≤ 0.97，NaCl）、（0.11 ≤ I/mol kg-1(H2O) ≤ 1.11，(C2H5)4NI）、（0.10 ≤ I/mol kg-1(H2O) ≤ 1.03，NaClO4，仅在 T = 298.15 K 时）。测定了无限稀释时的质子化常数和相应的焓变值，以及它们与温度和离子强度有关的参数。结果表明，质子化反应是放热反应，熵贡献是过程的驱动力。在 298.15 K 的 NaCl（aq）中，测定了不同离子强度值下普瑞巴林（L）与 Zn2+、Cu2+、Ca2+ 和 Mg2+ 的形成常数：ZnHL2+、ZnLOH0(aq)、CuL+、CuL20(aq)、CaL+、CaHL2+ 和 MgL+。通过使用特定离子相互作用理论（SIT）和扩展的 Debye-Hückel 型方程，对温度和离子强度变化的热力学形成参数进行了建模。由于普瑞巴林是一种新出现的污染物，因此有必要研究其在模拟生物液体（尿液）和天然水（海水）的水溶液中与所研究的金属阳离子存在时的分布情况。

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引用次数: 0

Thermodynamic analysis of excess molar enthalpy dynamics in mixtures containing ethanol, methanol, and alkoxyethanols as biofuels for enhanced combustion performance 含有乙醇、甲醇和烷氧基乙醇的混合物中过量摩尔焓动态的热力学分析，作为生物燃料提高燃烧性能

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2024-10-24 DOI: 10.1016/j.jct.2024.107406

The pressing need to find alternative fuels for environmental reasons has spurred the development of biofuels derived from biomass. These renewable energy sources reduce reliance on petroleum and lower greenhouse gas emissions. Ethanol and methanol are key biofuels that act as oxygenated additives, improving combustion efficiency and reducing air pollution. Ethanol, with its high oxygen content, boosts engine performance and cuts emissions, while methanol offers a cost-effective and versatile option. Research on alkoxyethanols-gasoline blends has shown substantial decreases in toxic pollutants, highlighting the importance of thermodynamic insights for advancing cleaner energy solutions. This study presents experimental data on excess molar enthalpies of fluid mixtures, encompassing ethanol and methanol combined with various alkoxyethanols, measured at two temperatures: 298.15 K and 313.15 K. Excess molar enthalpies were determined using a quasi-isothermal flow calorimeter at p = 0.1 MPa. Furthermore, the measured data were analyzed using a Redlich-Kister equation for fitting and correlated using Non-Random Two-Liquid (NRTL) and Universal Quasi-Chemical (UNIQUAC) models. The molecular interactions and thermodynamic behavior of the various studied binary mixtures at different temperatures are thoroughly examined and discussed.

出于环保原因，人们迫切需要寻找替代燃料，这推动了从生物质中提取的生物燃料的发展。这些可再生能源减少了对石油的依赖，降低了温室气体排放。乙醇和甲醇是主要的生物燃料，可作为含氧添加剂，提高燃烧效率，减少空气污染。乙醇含氧量高，可提高发动机性能并减少排放，而甲醇则是一种具有成本效益的多功能选择。有关烷氧基乙醇汽油混合物的研究表明，有毒污染物大幅减少，这突出了热力学研究对于推进清洁能源解决方案的重要性。本研究提供了在两种温度下测量的流体混合物过量摩尔焓的实验数据，包括乙醇和甲醇与各种烷氧基乙醇的混合物：过量摩尔焓是在 p = 0.1 兆帕的条件下使用准等温流动量热仪测定的。此外，还使用 Redlich-Kister 方程对测量数据进行了拟合分析，并使用非随机双液（NRTL）和通用准化学（UNIQUAC）模型对测量数据进行了相关分析。对所研究的各种二元混合物在不同温度下的分子相互作用和热力学行为进行了深入研究和讨论。

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引用次数: 0

Surface tension measurement and modeling for ternary aqueous solutions of N, N-diethylethanolamine + 2-amino-2-methyl-1-propanol/piperazine + water at T = (293.15 to 318.15) K N, N-二乙基乙醇胺 + 2-氨基-2-甲基-1-丙醇/哌嗪 + 水的三元水溶液在 T = (293.15 至 318.15) K 时的表面张力测量与建模

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2024-10-24 DOI: 10.1016/j.jct.2024.107405

The surface tensions of ternary aqueous mixtures composed of N, N-diethylethanolamine (DEEA) (1), 2-amino-2-methyl-1-propanol (AMP) or piperazine (PZ) (2) and H₂O (3) was measured at temperatures ranging from (293.15 to 318.15) K and 101 kPa. The systems with mass fractions of w₁ = (0.20, 0.25, 0.30 and 0.35) DEEA, and w₂ = (0.02 to 0.10) AMP/PZ were investigated. According to the experimental data, the surface tension deviation (Δγ) was obtained and the values were negative under the studied condition. Δγ values were fitted using a polynomial based on the Scatchard model with the average absolute deviation (AAD) ＜ 0.099 mN∙m⁻¹ and the average relative deviations (ARD) ＜ 0.31 %. Moreover, the surface tension values were fitted using Fu-Li-Wang (FLW) and the extended Wilson models. The results revealed that both models can well correlate the surface tension as a function of temperature and composition. FLW model exhibited better fitting results with smaller AAD of less than 0.24 mN∙m⁻¹ and ARD less than 0.68 %, respectively. Additionally, surface enthalpy (H^γ) and surface entropy (S^γ) were estimated based on the temperature dependence of surface tension.

在（293.15 至 318.15）K 和 101 kPa 温度范围内测量了由 N，N-二乙基乙醇胺（DEEA）（1）、2-氨基-2-甲基-1-丙醇（AMP）或哌嗪（PZ）（2）和 H2O（3）组成的三元水性混合物的表面张力。研究了质量分数为 w1 = (0.20、0.25、0.30 和 0.35) 的 DEEA 和 w2 = (0.02 至 0.10) 的 AMP/PZ 体系。根据实验数据，得出了表面张力偏差（Δγ），在研究条件下，其值为负。利用基于 Scatchard 模型的多项式对 Δγ 值进行了拟合，平均绝对偏差 (AAD) ＜ 0.099 mN∙m-1 ，平均相对偏差 (ARD) ＜ 0.31 %。此外，还使用傅里旺（FLW）模型和扩展威尔逊模型对表面张力值进行了拟合。结果表明，这两种模型都能很好地将表面张力与温度和成分的函数联系起来。FLW 模型的拟合结果更好，AAD 分别小于 0.24 mN∙m-1 和 ARD 小于 0.68 %。此外，还根据表面张力的温度依赖性估算了表面焓（Hγ）和表面熵（Sγ）。

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引用次数: 0

Vaporization enthalpies of self-associated aromatic compounds at 298.15 K: A review of existing data and the features of heat capacity correction. Part III. Polyphenols, polyanilines and aminophenols 298.15 K 时自结合芳香族化合物的汽化焓：现有数据回顾与热容量修正的特点。第三部分.多酚、多苯胺和氨基酚

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2024-10-22 DOI: 10.1016/j.jct.2024.107408

The experimental data on the phase transition enthalpies and heat capacities of numerous polyphenols, polyanilines and aminophenols in the condensed and ideal gas state were analyzed to obtain the reliable values at 298.15 K. For this purpose, we combined experimental data on the crystal, liquid, and ideal gas heat capacities and fusion, sublimation and vaporization enthalpies. Significant part of these data, including the ideal gas heat capacities of 16 molecules, vapor pressures and vaporization enthalpies of 1,3-diaminobenzene and 1,6-dihydroxynaphthalene, were obtained in this work. A modified approach for the estimation of the temperature dependence of vaporization enthalpies of polyphenols, polyanilines and aminophenols showing performance competitive with the experimental one was proposed based on the analysis performed.

为此，我们综合了有关晶体、液体和理想气体热容量以及熔融、升华和汽化焓的实验数据。其中大部分数据，包括 16 个分子的理想气体热容、1,3-二氨基苯和 1,6-二羟基萘的蒸汽压和汽化焓，都是在这项工作中获得的。根据所做的分析，提出了一种估算多酚、多苯胺和氨基酚汽化焓随温度变化的修正方法，其性能与实验方法相当。

引用次数: 0

Solubility of letrozole in eight pure and five mixed solvents: Measurement, thermodynamic and molecular simulation analysis 来曲唑在八种纯溶剂和五种混合溶剂中的溶解度：测量、热力学和分子模拟分析

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2024-10-22 DOI: 10.1016/j.jct.2024.107409

In this work, the solubility of letrozole within eight single and five binary solvents was first systematically investigated at 283.15 K to 323.15 K via the gravimetric method. Subsequently, four thermodynamics formulas including modified Apelblat, λh, GSM and Jouyban-Acree were utilized to link the experimental outcomes of letrozole, all models achieved the good fitting performance and the ARD% was less than 2 %. The dissolvability of letrozole in chosen solvents exhibited a positive correlation with temperature, and co-solvency was observed in such mixed solvent systems as ethyl acetate + 1-propanol, and acetonitrile + 1-propanol. Furthermore, the sites of hydrogen bonding donor and acceptor of letrozole and solvents were analyzed through the molecular electrostatic potential surfaces (MEPs). Then solvent effect, solvation free energy and radial distribution function (RDF) analysis gained via molecular simulation were utilized to illuminate experimental phenomena, the outcomes manifested the polarity, cohesive energy density and other properties of solvents along with both solvent–solvent and solute–solvent interactions contributed differently to the dissolution processes. In the end, the apparent thermodynamic identities concerning letrozole within chosen solvent systems were computed under the van’t Hoff and Gibbs formulas, and outcomes showed that dissolution concerning letrozole was a procedure of endothermic and entropy mainly driven.

在这项工作中，首先通过重量法系统研究了来曲唑在 283.15 K 至 323.15 K 温度下在八种单一溶剂和五种二元溶剂中的溶解度。随后，利用改良阿佩尔布拉特公式、λh公式、GSM公式和Jouyban-Acree公式等四种热力学公式将来曲唑的实验结果联系起来，所有模型都达到了良好的拟合效果，ARD%小于2%。来曲唑在所选溶剂中的溶解度与温度呈正相关，在乙酸乙酯+1-丙醇和乙腈+1-丙醇等混合溶剂体系中观察到了共溶性。此外，还通过分子静电位面（MEPs）分析了来曲唑和溶剂的氢键供体和受体位点。结果表明，溶剂的极性、内聚能密度等特性以及溶剂与溶剂、溶剂与溶剂之间的相互作用对溶解过程产生了不同的影响。最后，根据范特霍夫公式和吉布斯公式计算了来曲唑在所选溶剂体系中的表观热力学特性，结果表明来曲唑的溶解是一个主要由内热和熵驱动的过程。

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引用次数: 0

Molecular interaction studies of Gamma-aminobutyric acid (GABA) in an aqueous medium at various temperatures: A comprehensive analysis using volumetric, thermoacoustic and DFT methods 水介质中γ-氨基丁酸（GABA）在不同温度下的分子相互作用研究：使用体积测量、热声学和 DFT 方法进行综合分析

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2024-10-20 DOI: 10.1016/j.jct.2024.107404

The interaction of Gamma-aminobutyric acid (GABA) in an aqueous medium at various concentrations (0.101–1.086) mol·kg⁻¹ as a function of temperature is being studied using volumetric, viscosity and acoustic analysis. The calculation of apparent molar volume (

V_{Φ}

), partial molar volume (

V_{\emptyset}^{o}

), apparent molar isentropic compression (

K_{ϕ}

) and partial molar isentropic compression (

K_{ϕ}^{0}

) of GABA in an aqueous medium has been done by measuring the densities and speed of the sound in the temperature range of 298.15–323.15 K. The thermo-acoustic parameters like adiabatic compressibility (

β_{s}

), acoustic impedance (

Z

), intermolecular free length (

L_{f}

), relative association (

RA

), relaxation time (

τ

), internal pressure (

π_{i}

), enthalpy (

Δ H

), Gibbs free energy (

Δ G

), and change in entropy (

Δ S

) are also computed. The strength of the hydrogen bond interaction of GABA in an aqueous medium and its dipole moment are calculated using single-point energy calculations. These calculations employ IEFPCM and PCM solvation models using DFT/B3LYP and MP2 methods with the 6-311G++ (d, p) basis set. The outcomes are interpreted in terms of hydrogen bond interactions that exist in the mixture.

利用体积分析、粘度分析和声学分析，研究了不同浓度（0.101-1.086）mol-kg-1 的γ-氨基丁酸（GABA）在水介质中的相互作用与温度的函数关系。通过测量 GABA 在 298.15-323.15 K 温度范围内的密度和声速，计算了 GABA 在水介质中的表观摩尔体积 (VΦ)、部分摩尔体积 (V∅o)、表观摩尔等熵压缩率 (Kϕ) 和部分摩尔等熵压缩率 (Kϕ0)。还计算了绝热压缩性 (βs)、声阻抗 (Z)、分子间自由长度 (Lf)、相对关联 (RA)、弛豫时间 (τ)、内压 (πi)、焓 (ΔH)、吉布斯自由能 (ΔG)、熵变化 (ΔS)等热声参数。GABA 在水介质中的氢键相互作用强度及其偶极矩是通过单点能量计算得出的。这些计算采用 IEFPCM 和 PCM 溶解模型，使用 6-311G++ (d, p) 基集的 DFT/B3LYP 和 MP2 方法。计算结果根据混合物中存在的氢键相互作用进行解释。

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引用次数: 0

Enthalpy increment of PbBi12O19(s) and ϕ-Pb5Bi8O17(s) by drop calorimetry 通过滴入量热法测量 PbBi12O19(s)和 ϕ-Pb5Bi8O17(s) 的焓增量

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2024-10-19 DOI: 10.1016/j.jct.2024.107403

Enthalpy increments of PbBi₁₂O₁₉(s) and ϕ-Pb₅Bi₈O₁₇(s) were measured by drop calorimetry in the temperature range 463–895 K and 475–757 K, respectively. A Python-based computer program implementing the Shomate method was coded to fit the experimental data. The expressions for enthalpy increment of PbBi₁₂O₁₉(s) and ϕ-Pb₅Bi₈O₁₇(s) as a function of temperature are:

H_{T}^{0} - H_{298}^{0}

< PbBi₁₂O₁₉> (J/mol) =

180.994 \times T + 4939.217 \times 10^{- 4} \times T^{2} - 1746.59 \times 10^{4} \times T^{- 1} - 39289

(T: 463 – 895 K)

H_{T}^{0} - H_{298}^{0}

< ϕ-Pb₅Bi₈O₁₇> (J/mol) =

792.256 \times T - 65.626 \times 10^{- 4} \times T^{2} + 1638.68 \times 10^{4} \times T^{- 1} - 290589

(T: 475 – 757 K)

Entropies and Gibbs energy functions were also derived from the enthalpy increment data.

分别在 463-895 K 和 475-757 K 的温度范围内通过滴入量热法测量了 PbBi12O19(s) 和 ϕ-Pb5Bi8O17(s) 的焓增量。为了拟合实验数据，我们编写了一个基于 Python 的计算机程序，该程序实现了肖马特法。PbBi12O19(s) 和 ϕ-Pb5Bi8O17(s) 的焓增量随温度变化的表达式为：HT0-H2980 < PbBi12O19> (J/mol) = 180.994×T+4939.217×10-4×T2-1746.59×104×T-1-39289 (T: 463 - 895 K)HT0-H2980 < ϕ-Pb5Bi8O17> (J/mol) = 792.256×T-65.626×10-4×T2+1638.68×104×T-1-290589 (T: 475 - 757 K)熵和吉布斯能函数也是从焓增量数据中推导出来的。

引用次数: 0

Physicochemical investigations on molecular interactions of adenine with aqueous D-glucose/D-maltose solvent media at varying temperatures and compositions 不同温度和成分下腺嘌呤与 D-葡萄糖/麦芽糖水溶液溶剂介质分子相互作用的物理化学研究

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2024-10-18 DOI: 10.1016/j.jct.2024.107399

Adenine derivatives are used in pharmaceuticals, and carbohydrates like D-maltose and D-glucose which are often used as excipients or stabilizers in drug formulations. Studying their interactions can help in optimizing drug formulations for stability and effectiveness. Further, understanding their interactions, provide insights into flavor development, food stability, and potential applications in food technology. In this regard, we have analysed the physicochemical properties of adenine in aqueous saccharide solvent media which can contribute to various fields, including biochemistry, pharmaceuticals, catalysis, and material science, with use for both basic research and practical applications. So, in this research work, physicochemical properties of adenine have been investigated in aqueous and mixed aqueous (0.05, 0.10 and 0.15) mol kg⁻¹ D-glucose/D-maltose solvent media at discrete temperatures (293.15–313.15) K and experimental pressure (0.1 MPa). The experimentally determined physical properties such as density, velocity of sound, and viscosity have been utilized for the estimation of several parameters such as apparent molar volume (V_ϕ), limiting apparent molar volume (V⁰_ϕ), hydration number (n_H), limiting apparent molar expansivity (E⁰_ϕ), Hepler’s constant (∂E⁰_ϕ/∂T)_P, apparent molar isentropic compression (K_ϕ,s), limiting apparent molar isentropic compression (K⁰_ϕ,s), viscosity B-coefficients, transfer parameters and thermodynamic parameters of viscous flow (Δμ⁰₁, Δμ⁰₂, TΔS⁰₂ and ΔH⁰₂). Further, the Co-sphere overlap model has been employed for the analysis of varied probable interactions operating in the prepared systems. The obtained results signify that in all solution systems, the solute–solvent interactions are advancing with rising temperature and concentrations of saccharides. Also, the structure breaking tendency of adenine has been investigated via inference of Hepler’s constant data and positive values of dB/dT data for all the investigated systems. Moreover, the deduced apparent specific volume data evidently specify that adenine has sweet taste in water and different concentrations of chosen saccharides.

腺嘌呤衍生物用于制药，而 D-麦芽糖和 D-葡萄糖等碳水化合物通常用作药物制剂的赋形剂或稳定剂。研究它们之间的相互作用有助于优化药物制剂的稳定性和有效性。此外，了解它们之间的相互作用还有助于深入了解风味开发、食品稳定性以及在食品技术中的潜在应用。为此，我们分析了腺嘌呤在水性糖溶剂介质中的理化性质，这将有助于生物化学、制药、催化和材料科学等多个领域的基础研究和实际应用。因此，在这项研究工作中，研究了腺嘌呤在水性和混合水性（0.05、0.10 和 0.15）mol kg-1 D-葡萄糖/麦芽糖溶剂介质中，在离散温度（293.15-313.15）K 和实验压力（0.1 兆帕）下的物理化学性质。实验测定的物理性质（如密度、声速和粘度）被用来估算一些参数，如表观摩尔体积 (Vϕ)、极限表观摩尔体积 (V0ϕ)、水合数 (nH)、极限表观摩尔膨胀率 (E0ϕ)、赫普勒常数 (∂E0ϕ/∂T)P、表观摩尔等熵压缩率 (Kϕ,s)、极限表观摩尔等熵压缩率 (K0ϕ,s)、粘度 B 系数、粘流的传递参数和热力学参数 (Δμ01、Δμ02、TΔS02 和 ΔH02)。此外，还采用了共球重叠模型来分析制备系统中可能存在的各种相互作用。所得结果表明，在所有溶液体系中，随着温度和糖类浓度的升高，溶质与溶剂之间的相互作用都在增强。此外，通过推断所有研究体系的赫普勒常数数据和 dB/dT 数据的正值，研究了腺嘌呤的结构破坏趋势。此外，推导出的表观比容数据明显表明，腺嘌呤在水和不同浓度的所选糖类中具有甜味。

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引用次数: 0

Thermal and sublimation properties of cardiovascular drugs sotalol and ivabradine hydrochlorides 心血管药物索他洛尔和伊伐布雷定盐酸盐的热和升华特性

IF 2.2 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Thermodynamics

Pub Date : 2024-10-16 DOI: 10.1016/j.jct.2024.107400

The saturated vapor pressure of sotalol and ivabradine hydrochlorides was measured in the temperature range (413.15–437.15) K by the transpiration method. The sublimation thermodynamic functions (Gibbs energy, enthalpy and entropy) of the compounds were calculated from the temperature dependencies of saturated vapor pressure. The standard molar enthalpy of sublimation for sotalol and ivabradine hydrochlorides is (157.5 ± 1.4) kJ·mol⁻¹ and (143.2 ± 1.2) kJ·mol⁻¹, respectively. The thermal properties and crystal state of the drugs were studied by the DSC, TG/DTG and X-ray diffraction methods.

采用蒸腾法测量了索他洛尔和盐酸伊伐布雷定在温度范围（413.15-437.15）K 下的饱和蒸气压。根据饱和蒸气压的温度相关性计算出了化合物的升华热力学函数（吉布斯能、焓和熵）。索他洛尔和伊伐布雷定盐酸盐的标准摩尔升华焓分别为 (157.5 ± 1.4) kJ-mol-1 和 (143.2 ± 1.2) kJ-mol-1。通过 DSC、TG/DTG 和 X 射线衍射方法研究了药物的热性质和晶体状态。

引用次数: 0