Transferable step potentials for amines, amides, acetates, and ketones

In general, the vapor pressure is correlated to an overall 12% average absolute deviation (%AAD) and the liquid density to 4% AAD. These deviations are larger than the errors encountered in characterizing straight chain hydrocarbons but consistent with recent results for naphthenic and aromatic compounds. The subtle variability in molecular structure caused by the consideration of isomers with heteroatoms and branching in varied positions puts a strain on the assumption of transferability. An additional challenge is encountered as the coverage of site types is extended to broader classes of families; the availability of reliable experimental data becomes much more limited. This lack of experimental data is especially a problem for the primary amides in this study and a likely problem for most future extensions.