Influence of solvent and solid-state structure on nucleation of parabens

Huaiyu Yang, Michael Svárd, Jacek Zeglinski, Åke C. Rasmuson

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)3890-3902
Number of pages13
JournalCrystal Growth and Design
Volume14
Issue number8
Early online date7 Jul 2014
DOIs
Publication statusPublished - 6 Aug 2014

Keywords

  • ethyl paraben
  • propyl paraben
  • ethanol
  • nucleation
  • nucleation of crystals

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