UNIFIED PHYSICAL PROPERTY ESTIMATION RELATIONSHIPS (UPPER)

Authors
YALKOWSKY SH DANNENFELSER RM MYRDAL P SIMAMORA P MISHRA D
Citation
Sh. Yalkowsky et al., UNIFIED PHYSICAL PROPERTY ESTIMATION RELATIONSHIPS (UPPER), Chemosphere, 28(9), 1994, pp. 1657-1673
Citations number
21
Categorie Soggetti
Environmental Sciences
Journal title
Chemosphere → ACNP
ISSN journal
00456535
Volume
28
Issue
9
Year of publication
1994
Pages
1657 - 1673
Database
ISI
SICI code
0045-6535(1994)28:9<1657:UPPER(>2.0.ZU;2-H
Abstract
A scheme is presented to evaluate twenty-one molecular properties usin g known theoretical and semi-empirical equations with geometric descri ptors and group contribution values. The geometric descriptors and gro up contribution values which are derived strictly from molecular struc ture will be described along with the various physical property calcul ations. This will allow all twenty-one properties to be estimated from only the structure of the compound.