Haifang Mao, Huimin Xing, Lu Xu, Jibo Liu, Pingyi Zhang, Gui Zhang, Qizhong Zhang and Miaomiao Jin*,
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引用次数: 0
摘要
本研究首次制备并展示了 2-叔丁基-5-甲基苯酚水合物和 2-叔丁基-5-甲基苯酚四分之一水合物的单晶。通过单晶 X 射线衍射和 DSC 分析对其结构进行了表征。在常压(101.6 ± 1.2 kPa)条件下,采用合成目视技术,通过冷却-加热循环法研究了 2-叔丁基-4-甲基苯酚与 2-叔丁基-5-甲基苯酚二水合物或 2-叔丁基-5-甲基苯酚四水合物的固液平衡(SLE)。报告了两种二元体系的 SLE 实验数据,两种体系均表现出简单的共晶行为。通过 Wilson 和 NRTL(非随机双液)模型对 SLE 数据进行了进一步关联,并给出了这两个体系的最佳拟合参数。利用密度泛函理论对几何优化和能量计算进行了研究,2-叔丁基-5-甲基苯酚四水合物的较低能量构型可以解释水在无水形式中的自发掺入。这些新数据为设计和优化叔丁基甲基苯酚异构体的熔融结晶过程提供了有价值的信息。
Crystal Structures and Binary Molten Solid–Liquid Equilibria of tert-Butylmethylphenol Isomers
Single crystals of 2-tert-butyl-5-methylphenol anhydrate and 2-tert-butyl-5-methylphenol quarterhydrate were prepared and presented for the first time in this work. The structures were characterized by single-crystal X-ray diffraction and DSC analysis. The solid–liquid equilibrium (SLE) for 2-tert-butyl-4-methylphenol with 2-tert-butyl-5-methylphenol anhydrate or 2-tert-butyl-5-methylphenol quarterhydrate was studied by the cooling–heating recycling method using a synthetic visual technique at atmospheric pressure (101.6 ± 1.2 kPa). The experimental SLE data for the two binary systems were reported, and both systems showed simple eutectic behavior. The SLE data were further correlated by Wilson and NRTL (nonrandom two-liquid) models, and the optimally fitted parameters of the two systems were presented. Computational studies on geometric optimization and energy calculation were performed using density functional theory, and the lower energy configuration of 2-tert-butyl-5-methylphenol quarterhydrate could explain the spontaneous incorporation of water in the anhydrous form. These novel data provide valuable information in designing and optimizing the melt crystallization process of tert-butylmethylphenol isomers.
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.