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Influence of Solvent and Solid-State Structure on Nucleation of Parabens

机译：溶剂和固态结构对对羟基苯甲酸酯成核的影响

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In the present work, the induction time for nucleation of ethyl paraben (EP) and propyl paraben (PP) in ethanol, ethyl acetate, and acetone has been measured at different levels of supersaturation. The induction time shows a wide variation among repeat experiments, indicative of the stochastic nature of nucleation. The solid?liquid interfacial energy and the size of the critical nucleus have been determined according to the classical nucleation theory. Combined with previous results for butyl paraben (BP), the nucleation behavior is analyzed with respect to differences in the solid phase of the three pure compounds, and with respect to differences in the solution. The results indicate that the difficulty of nucleation in ethanol and acetone increases in the order BP < PP < EP but is approximately the same in ethyl acetate. For each of the three parabens, the difficulty of nucleation increases in the order acetone < ethyl acetate < ethanol. The Gibbs energy of melting increases in the order BP < PP < EP, but the crystal structures are quite similar resulting in the basic crystal shape being very much the same. The solid?liquid interfacial energy is reasonably well correlated to the solvation energy, and even better correlated to the deformation energy, of the solute molecule within the first solvation shell as obtained by density functional theory calculations.
机译：在目前的工作中，已测量了乙醇，乙酸乙酯和丙酮中对羟基苯甲酸乙酯（EP）和对羟基苯甲酸丙酯（PP）成核的诱导时间，处于不同的过饱和水平。诱导时间在重复实验之间显示出很大的差异，表明成核的随机性。固液界面能和临界核的大小已根据经典成核理论确定。结合对羟基苯甲酸丁酯（BP）的先前结果，就三种纯化合物的固相差异以及溶液的差异分析了成核行为。结果表明，乙醇和丙酮中成核的难度按BP

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