| 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
|
| Holdings |
| Library |
Call Number |
Additional Info |
Location |
Last
Modified |
Checkout
Status |
| NTIS |
PB94-191103 |
Some EPA libraries have a fiche copy filed under the call number shown. |
|
07/26/2022 |
|
| Collation |
12p |
| Abstract |
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. |
| Supplementary Notes |
Pub. in Jnl. of Physical Oraganic Chemistry, v7 n3 p122-141 Mar 94. Sponsored by Environmental Research Lab., Athens, GA. Office of Research and Development. |
| NTIS Title Notes |
Journal article. |
| Category Codes |
68; 99F; 99D |
| NTIS Prices |
PC A03/MF A01 |
| Primary Description |
600/01 |
| Document Type |
NT |
| Cataloging Source |
NTIS/MT |
| Control Number |
424431190 |
| Origin |
NTIS |
| Type |
CAT |
