Application of Electrotopological State Index for Atom in Predicting Odor Similarity Between Phenyl Alcohol and its Related Compounds

In order to study the structure-odor relationship of compounds, the spatial topological structure of the compounds relative to phenyl alcohol in chemical structure were characterized by electrotopological state (Estate) index for atom,and the similarity of odor characteristics between these compounds and phenyl alcohol was quantitatively evaluated. As a result,a quantitative structure-odor relationship model for phenyl alcohol was built and applied to its relative compounds for predicting the odor similarity. The results showed that the model possessed relatively good stability and prediction ability, it was capable of predicting the odor characteristics of the compounds of a certain kind and could be used as an aid in the synthesis and development of flavor material.