Chemical equilibrium of formaldehyde and methanediol in hot water: Free-energy analysis of the solvent effect

Nobuyuki Matubayasi, Saiko Morooka, Masaru Nakahara, Hideaki Takahashi

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

The chemical equilibrium between formaldehyde (HCHO) and its hydrated form, methanediol (CH2(OH)2), is computationally investigated in solvent water. Using the method of energy representation, the solvation free energy of methanediol is evaluated as a function of (solvent) density and temperature, and the solvent effect is discussed over a wide range of thermodynamic conditions. It is shown, in agreement with the previously reported tendency, that the solvation free energy of methanediol depends strongly on the temperature and is not monotonic against the density variation at a fixed supercritical temperature. In the hydration reaction of formaldehyde, the solvent water favors methanediol more at a lower temperature. The formation of methanediol is unfavored in the absence of solvent, and formaldehyde in hot water above ∼ 200 °C is predominantly present in the unhydrated form.

Original languageEnglish
Pages (from-to)58-63
Number of pages6
JournalJournal of Molecular Liquids
Volume134
Issue number1-3 SPEC. ISS.
DOIs
Publication statusPublished - 2007 May 15
Externally publishedYes

Keywords

  • Energy representation
  • Equilibrium
  • Formaldehyde
  • Free energy
  • Hydration reaction
  • Methanediol

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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