Science Inventory

ESTIMATION OF IONIZATION CONSTANTS OF AZO DYES AND RELATED AROMATIC AMINES: ENVIRONMENTAL IMPLICATIONS

Citation:

Hilal, S.H., L. Carreira, G. Baughman, S. Karickhoff, AND C. Melton. ESTIMATION OF IONIZATION CONSTANTS OF AZO DYES AND RELATED AROMATIC AMINES: ENVIRONMENTAL IMPLICATIONS. U.S. Environmental Protection Agency, Washington, D.C., EPA/600/J-94/284 (NTIS PB94191103), 1994.

Description:

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). hese models used fundamental chemical structure theory to predict chemical reactivities for a wide range of organic molecules from molecular structure. he 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. he RMS deviation was found to be less than 0.62 pKa units, which is similar to experimental error.