含极强极性化合物混合物的热力学。11. 1-烷醇 + 烷腈体系
Thermodynamics of mixtures containing a very strongly polar compound. 11. 1-Alkanol + alkanenitrile systems
AI总结：
本研究利用 DISQUAC、ERAS 和 UNIFAC (Dortmund) 模型分析了 1-烷醇+烷腈体系的热力学性质，发现 DISQUAC 能更准确地描述该体系的多种平衡与过量函数，揭示了偶极相互作用和结构效应在其中的关键作用。
摘要：
本文利用 DISQUAC、ERAS 和 UNIFAC (Dortmund) 模型研究了 1-烷醇 + 烷腈体系。报告了烷醇/腈相互作用的 DISQUAC 和 ERAS 参数。DISQUAC 描述了一整套热力学性质：相平衡、气液平衡（VLE）、液液平衡（LLE）和固液平衡（SLE）、摩尔过量函数、吉布斯能 $G_{\text{m}}^{\text{E}}$、焓 $H_{\text{m}}^{\text{E}}$ 以及无限稀释下的偏摩尔过量焓 $H_{\text{mi}}^{\text{E,}\infty}$，且对每种溶液均使用同一组相互作用参数。相互作用参数对分子结构的依赖性与先前在 1-烷醇与强极性化合物形成的混合物应用中观察到的结果相似，使得准化学交换系数从 1-丙醇起可保持恒定。然而，甲醇和乙醇溶液表现不同。通过对 $H_{\text{m}}^{\text{E}}$、$TS_{\text{m}}^{\text{E}}(=H_{\text{m}}^{\text{E}}-G_{\text{m}}^{\text{E}})$ 和摩尔过量体积 $V_{\text{m}}^{\text{E}}$ 的实验数据分析，得出结论：所研究的体系以偶极相互作用和强结构效应为特征。前者在乙腈溶液中更为显著。缔合效应在丁腈混合物中更为重要。DISQUAC 改进了 ERAS 模型的 $H_{\text{m}}^{\text{E}}$ 结果。UNIFAC 也改进了 ERAS 对含乙腈体系 $H_{\text{m}}^{\text{E}}$ 的结果。这突出了偶极相互作用在所研究混合物中的重要性。ERAS 描述了给定腈的混合物中 $V_{\text{m}}^{\text{E}}$(${{x}_{1}}$=0.5) 随 1-烷醇尺寸的变化，但对该过量函数的浓度依赖性表示不佳。
英文摘要：
1-Alkanol + alkanenitrile systems have been studied by means of the DISQUAC, ERAS and UNIFAC (Dortmund) models. DISQUAC and ERAS parameters for the alkanol/nitrile interactions are reported. DISQUAC describes a whole set of thermodynamic properties: phase equilibria, vapour-liquid (VLE), liquid-liquid (LLE) and solid-liquid (SLE) equilibria, molar excess functions, Gibbs energies, $G_{\text{m}}^{\text{E}}$, and enthalpies, $H_{\text{m}}^{\text{E}}$, and partial excess molar enthalpies at infinite dilution, $H_{\text{mi}}^{\text{E,}\infty }$ using the same set of interaction parameters for each solution. The dependence on the molecular structure of the interaction parameters is similar to that observed in other previous applications to mixtures formed by 1-alkanols and a strongly polar compound, in such way that the quasichemical interchange coefficients can be kept constant from 1-propanol. However, methanol and ethanol solutions behave differently. From the analysis of experimental data for $H_{\text{m}}^{\text{E}}$, $TS_{\text{m}}^{\text{E}}(=H_{\text{m}}^{\text{E}}-G_{\text{m}}^{\text{E}})$, and molar excess volumes, $V_{\text{m}}^{\text{E}}$, it is concluded that the studied systems are characterized by dipolar interactions and strong structural effects. The former are more relevant in acetonitrile solutions. Association effects are more important in butanenitrile mixtures. DISQUAC improves $H_{\text{m}}^{\text{E}}$ results from the ERAS model. ERAS results on $H_{\text{m}}^{\text{E}}$ for systems containing acetonitrile are also improved by UNIFAC. This remarks the importance of dipolar interactions in the investigated mixtures. ERAS describes the variation of $V_{\text{m}}^{\text{E}}$(${{x}_{1}}$=0.5) with the 1-alkanol size for mixtures with a given nitrile, but the concentration dependence of this excess function is poorly represented.
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