A Neural Network QSPR Model for Accurate Prediction of Flash Point of Pure Hydrocarbons

The present study introduces a QSPR model to predict the flash point of pure organic compounds from diverse chemical families. We used the Maximum‐Relevance Minimum‐Redundancy (MRMR) as an efficient descriptor selection algorithm to select 20 the most effective out of 1926 calculated descriptors. Th...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Molecular informatics 2019-04, Vol.38 (4), p.e1800094-n/a
Hauptverfasser:	Mirshahvalad, H., Ghasemiasl, R., Raoufi, Nahid, Malekzadeh dirin, M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Artificial neural networks Boiling Boiling points Chemical compounds Flash point Mathematical models MRMR Neural networks Normal boiling point Organic chemistry Organic compounds QSPR Redundancy
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!