Record Display for the EPA National Library Catalog


Main Title Estimation of Ionization Constants of Azo Dyes and Related Aromatic Amines: Environmental Implication.
Author Hilal, S. H. ; Carreira, L. A. ; Baughman, G. L. ; Karickhoff, S. W. ; Melton, C. M. ;
CORP Author Georgia Univ., Athens.;Environmental Research Lab., Athens, GA. Office of Research and Development.
Publisher 1994
Year Published 1994
Report Number EPA-R-815415; EPA/600/J-94/284;
Stock Number PB94-191103
Additional Subjects Dyes ; Chemical reactivity ; Artificial intelligence ; Ionization ; Molecular structure ; Aromatic compounds ; Amines ; Physicochemical properties ; Environmental exposure ; Mathematical models ; Rates(Per time) ; Tables(Data) ; SPARC(SPARC Performs Automated Reasoning in Chemistry) ; SPARC Performs Automated Reasoning in Chemistry ; Ionization constants ; Rate constants
Library Call Number Additional Info Location Last
NTIS  PB94-191103 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 12p
Ionization constants for 214 dye molecules were calculated from molecular structures using the chemical reactivity models developed in SPARC (SPARC Performs Automated Reasoning in Chemistry). These models used fundamental chemical structure theory to predict chemical reactivities for a wide range of organic molecules from molecular structure. The energy differences between the protonated state and the unprotonated state for a molecule of interest are factored into mechanistic components including the electrostatic and resonance contributions and any additional contributions to these energy differences.