研究 2-乙基-1-丁醇和 C3-C6 1-烷醇中的分子相互作用:热力学和传输分析

IF 2 3区 工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of Chemical & Engineering Data Pub Date : 2024-05-14 DOI:10.1021/acs.jced.4c00081
Mohammad Almasi*, 
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摘要

本研究对 2-ethyl-1-butanol (2E1B) 与一系列直链醇(从 1-propanol 到 1-hexanol)在 293.15-323.15 K 之间的混合热物理特性进行了全面评估。结果显示,混合物的过量摩尔体积呈正偏差,与烷醇碳链的加长直接相关。粘度偏差与理想行为呈负相关,随着链长的增加而变得更加明显。这一趋势表明 2E1B 和普通烷醇之间存在微弱的分子间作用力。此外,研究还利用立方加联立方程(CPA)来模拟二元体系密度。该方程与实验密度具有很强的相关性,在 2E1B + 1- 己醇体系中观察到的最大偏差仅为 0.46%。这一最小偏差强调了 CPA 模型在准确表示密度测量值方面的有效性。
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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Investigating Molecular Interactions in 2-Ethyl-1-butanol and C3–C6 1-Alkanols: Thermodynamic and Transport Analysis

This study offers a thorough evaluation of the thermophysical characteristics of 2-ethyl-1-butanol (2E1B) mixed with a series of straight-chain alcohols ranging from 1-propanol to 1-hexanol across 293.15–323.15 K. The work focuses on evaluating the density and viscosity of the above systems. The outcomes reveal that the mixtures exhibit positive deviations in excess molar volume, with a direct correlation with the lengthening of the carbon chain of alkanol. Viscosity deviation is negative from ideal behavior, becoming more pronounced with increasing chain length. This trend suggests the presence of weak intermolecular forces between 2E1B and normal alkanol. Besides, the investigation utilized the Cubic-Plus-Association (CPA) equation to model the binary system density. The equation exhibits a strong correlation with the experimental density, with a maximum discrepancy of only 0.46% observed in the 2E1B + 1-hexanol system. This minimal deviation emphasizes the CPA model’s effectiveness in accurately representing the density measurements.

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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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