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

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).