Correlation of Infrared and Nuclear Magnetic Resonance Data for Some Substituted Benzenes

Infrared (IR) and/or Nuclear Magnetic Resonance (NMR) carbon-13 data are presented for mono-substituted benzenes, acetophenones, benzaldehydes, benzophenones, benzoic acids, methyl and ethyl benzoates, and acetanilides. Correlations are developed between Taft σ R • values for 3- x and 4- x atoms or groups versus δ 13 C-4 or vs. the out-of-plane hydrogen deformation modes I and II for mono-substituted benzenes. Correlations are also developed between Hammett σ values vs. δ l3 CN for 3- x- and 4- x-benzonitriles. Correlations are also developed between Hammett σ values or Taft σ R • values for x atom or group vs. δ 13 C-1 or vC = O for certain members of the above classes of compounds. Correlations are also noted between δ 13 C-1 and vC = O in certain classes of C = O-containing compounds.