QSPR modeling of flash points: an update.
Quantitative structure-property relationship (QSPR) models for the flash points of 758 organic compounds are developed using geometrical, topological, quantum mechanical and electronic descriptors calculated by CODESSA PRO software. Multilinear regression models link the structures to their reported flash point values. We also report a nonlinear model based on an artificial neural network. The results are discussed in the light of the main factors that influence the property under investigation and its modeling.
Katritzky
Alan R
AR
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA. katritzky@chem.ufl.edu
Stoyanova-Slavova
Iva B
IB
Dobchev
Dimitar A
DA
Karelson
Mati
M
D016014:Linear Models; D009930:Organic Chemicals / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory; D012984:Software
D009930:Organic Chemicals