title: Chemical structure and properties of selected benzene compounds in relation to biological activity.
abstract: Four fundamental physical parameters of series of benzene derivatives were studied to ascertain correlations with biological activity. These included octanol/water coefficient, vapor pressure, infrared absorption (out-of-plane C-H vibration), and the pi values. Each physicochemical constant exhibited a partial correlation with biological activity suggesting that each played a role. It was presumed that more precise and specific data on the biological activity would have permitted a better correlation. It is postulated that the biological activity of a compound is due to the sum of such physicochemical factors as: partition coefficient, molecular geometry and spatial orientation, electronic characteristics of the molecular orbitals, and vibrational-rotational frequencies of constituent groups.
mesh_terms: D000818:Animals; D001555:Benzene Derivatives / Q000494:pharmacology* / Q000633:toxicity; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D007928:Lethal Dose 50; D013055:Spectrophotometry, Infrared; D013329:Structure-Activity Relationship; D013816:Thermodynamics; D014835:Volatilization
chemical_list: D001555:Benzene Derivatives