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298 K enthalpies of formation of monofluorinated alkanes: theoretical predictions for methyl, ethyl, isopropyl and tert ‐butyl fluoride
Author(s) -
Kormos Bethany L.,
Liebman Joel F.,
Cramer Christopher J.
Publication year - 2004
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.801
Subject(s) - chemistry , isopropyl , fluoride , standard enthalpy of formation , medicinal chemistry , potassium fluoride , standard enthalpy change of formation , inorganic chemistry
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: Δ H f, 298 °(MeF) = −57.1 ± 0.2 kcal mol −1 , Δ H f, 298 °(EtF) = −66.5 ± 0.4 kcal mol −1 , Δ H f, 298 °( i ‐PrF) = −75.4± 0.5 kcal mol −1 , and Δ H f, 298 °( t ‐BuF) = −86.0 ± 2.0 kcal mol −1 (1 kcal = 4.184 kJ). Copyright © 2004 John Wiley & Sons, Ltd.