Physicochemical Properties and Molecular Interactions of Long-Chain 1-Alkanols and N-Dodecyl-2-pyrrolidone: Density, Viscosity, Thermodynamics, Spectroscopy, and Theoretical Calculations

IF 2 3区 工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY
Shengchao Xu, Wanting Ma, Qifeng Wei* and Xiulian Ren*, 
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Abstract

Long-chain 1-alkanols and N-dodecyl-2-pyrrolidone (NDP) exhibit significant potential in the field of solvent extraction. Investigating their physicochemical properties is valuable for understanding mass transfer, heat transfer, and the fluid transport process. In this study, we investigated the effect of the alkyl chain length of 1-alkanols (C4/C6/C8/C10) on NDP organic liquid mixtures. The densities and viscosities were measured at temperatures ranging from 303.15 to 323.15 K and atmospheric pressure. Excess properties, including excess molar volume (VmE), viscosity deviation (Δη), and the excess Gibbs free energy of activation of viscous flow (ΔG*E), were calculated and correlated by Redlich–Kister equation to identify the differences between real and ideal solutions. It was found that the steric hindrance increased with the alkyl chain length increasing from C4 to C10 for 1-alkanols, leading to weaker molecular interactions in the mixtures. Furthermore, the Fourier transform infrared spectroscopy (FT-IR) and UV–vis spectra confirmed the presence of intermolecular hydrogen bond interactions between the −OH group of 1-alkanols and the –C═O group of NDP. Finally, the conductor-like screening model for realistic solvation (COSMO-RS) and Gaussian spectra further proved the hydrogen bond interactions. Overall, this study reported a range of physicochemical properties from both experimental and theoretical perspectives, which can be used to guide industrial production.

Abstract Image

长链 1-烷醇和 N-十二烷基-2-吡咯烷酮的理化性质和分子相互作用:密度、粘度、热力学、光谱学和理论计算
长链 1-烷醇和 N-十二烷基-2-吡咯烷酮(NDP)在溶剂萃取领域具有巨大潜力。研究它们的物理化学特性对于了解传质、传热和流体传输过程非常有价值。在本研究中,我们研究了 1-烷基酚(C4/C6/C8/C10)的烷基链长度对 NDP 有机液体混合物的影响。在 303.15 至 323.15 K 的温度和大气压力下测量了密度和粘度。过量特性包括过量摩尔体积 (VmE)、粘度偏差 (Δη) 和粘流活化的过量吉布斯自由能 (ΔG*E),通过 Redlich-Kister 方程进行计算和关联,以确定真实溶液和理想溶液之间的差异。研究发现,1-烷醇的立体阻碍随着烷基链长度从 C4 到 C10 的增加而增加,导致混合物中的分子相互作用减弱。此外,傅立叶变换红外光谱(FT-IR)和紫外-可见光谱证实了 1-烷醇的 -OH 基团与 NDP 的 -C═O 基团之间存在分子间氢键相互作用。最后,现实溶解的导体筛选模型(COSMO-RS)和高斯光谱进一步证明了氢键相互作用。总之,本研究从实验和理论两个角度报告了一系列理化性质,可用于指导工业生产。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of Chemical & Engineering Data
Journal of Chemical & Engineering Data 工程技术-工程:化工
CiteScore
5.20
自引率
19.20%
发文量
324
审稿时长
2.2 months
期刊介绍: The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.
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