Near Infrared Spectroscopic Identification of Alkyl Aromatic Esters and Phenyl Ketones

Abstract

Bands characterizing the content of carbon atoms in alkyl (7177–7205 cm–1) and phenyl structural fragments (9175–9192 cm–1) in organic molecules were revealed by studying the near infrared spectra of such compounds. The optical density at the maxima of these absorption bands was shown to depend strongly on the fraction of carbon atoms in the corresponding fragments. The developed models proved to be adequate for determining the fraction of carbon atoms in alkyl aromatic esters and phenyl ketones. The feasibility of modeling the molecular structure of alkyl aromatic esters using regression models was demonstrated for the product of the condensation of oleic acid and benzyl alcohol.