298 K Enthalpies of Formation of Monofluorinated Alkanes: Theoretical Predictions for Methyl, Ethyl, Isopropyl and tert-Butyl Fluoride

298 K Enthalpies of Formation of Monofluorinated Alkanes: Theoretical Predictions for Methyl, Ethyl, Isopropyl and tert-Butyl Fluoride

Kormos, B. L.; Liebman, J. F.; Cramer, C. J.
2004, 17, 656.

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: DH^o_f,298 (MeF) = -57.1 +/- 0.2 kcal mol^-1, DH^o_f,298 (EtF) = -66.5 +/- 0.4 kcal mol^-1, DH^o_f,298 (i-PrF) = -75.4 +/- 0.5 kcal mol^-1, and DH^o_f,298 (t-BuF) = -86.0 +/- 2.0 kcal mol^-1.

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