Predicting Flash Point of Organosilicon Compounds Using Quantitative Structure Activity Relationship Approach
Table 2
Definitions of molecular descriptors in the quantitative structure activity relationship established for prediction of flash point for organosilicon compounds.
Type of descriptor
Name of descriptors
Definition
Constitutional
NF
Number of fluorine atoms
Topological
Randic index (order 1)
Electrostatic
Max partial charge (Zefirov) for all atom types
Electrostatic
DPSA2
DPSA2 Difference in CPSAs (PPSA2-PNSA2) (Zefirov PC)
Geometrical
Relative principal moment of inertia
Electrostatic
Difference (Pos-Neg) in charged part of charged surface area (MOPAC PC)