298 K enthalpies of formation of monofluorinated alkanes: Theoretical predictions for methyl, ethyl, isopropyl and tert-butyl fluoride

Bethany L. Kormos, Joel F. Liebman, Chris Cramer

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18 Scopus citations

Abstract

Experimentally measured 298 K enthalpies of formation are not well established for monofluoroalkanes. To supplement available experimental data, the multi-coefficient G3 (MCG3) quantum mechanical model has been applied to estimate this thermochemical quantity for methyl fluoride, ethyl fluoride, 2-fluoropropane (isopropyl fluoride) and 2-fluoro-2-methylpropane (tert-butyl fluoride). The following 298 K standard enthalpies of formation are suggested for these monofluoroalkanes: ΔH°f,298 (MeF) = -57.1 ± 0.2 kcal mol-1, ΔH°f,298 (EtF) = -66.5 ±0.4kcal mol-1, ΔH°f,298 (i-PrF) = -75.4±0.5 kcal mol-1, and ΔH°f,298 (t-BuF) = -86.0±2.0 kcal mol-1 (1kcal = 4.184 kJ).

Original languageEnglish (US)
Pages (from-to)656-664
Number of pages9
JournalJournal of Physical Organic Chemistry
Volume17
Issue number8
DOIs
StatePublished - Aug 1 2004

Keywords

  • Enthalpy of formation
  • Ethyl fluoride
  • Fluoroalkanes
  • Isopropyl fluoride
  • Methyl fluoride
  • Tert-butyl fluoride

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