Nonideality and cocrystal formation in L-menthol/xylenol eutectic systems

Ahmad Alhadid, Christian Jandl, Liudmila Mokrushina, Mirjana Minceva

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

Nonideality and cocrystal formation affect the solid–liquid equilibria (SLE) in eutectic systems. This study investigates the influence of the molecular structure of xylenol (dimethylphenol) isomers on the nonideality and cocrystal formation in eutectic systems containing L-menthol and five different xylenol isomers. Differential scanning calorimetry and powder X-ray diffraction analyses were employed to comprehend the SLE phase diagram of the studied systems. L-Menthol did not form cocrystals with xylenol isomers having a methyl group at position 2. In contrast, two cocrystals were observed in the L-menthol/3,4-xylenol systems at 1:2 and 2:1 ratios, and one cocrystal was observed in the 1:1 L-menthol/3,5-xylenol system. The liquid phase of all systems showed a strong negative deviation from ideality, except the L-menthol/2,6-xylenol eutectic system, which exhibited a near-ideal behavior. The nonideality of the liquid phase was modeled using the conductor-like screening model for realistic solvation (COSMO-RS) using TZVP and TZVPD_FINE parameterizations, finding that COSMO-RS can reasonably describe the liquid phase nonideality and predict the SLE phase diagram of simple eutectic systems and systems with cocrystal formation.

Original languageEnglish
Article number120582
JournalJournal of Molecular Liquids
Volume367
DOIs
StatePublished - 1 Dec 2022

Keywords

  • COSMO-RS
  • Deep eutectic solvents
  • Polymorphism
  • Solid–liquid equilibria

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