QSPR Using MOLGEN-QSPR: The challenge of fluoroalkane boiling points

Publikation: Beiträge in ZeitschriftenZeitschriftenaufsätzeForschungbegutachtet

Authors

By means of the new software MOLGEN-QSPR, a multilinear regression model for the boiling points of lower fluoroalkanes is established. The model is based exclusively on simple descriptors derived directly from molecular structure and nevertheless describes a broader set of data more precisely than previous attempts that used either more demanding (quantum chemical) descriptors or more demanding (nonlinear) statistical methods such as neural networks. The model's internal consistency was confirmed by leave-one-out cross-validation. The model was used to predict all unknown boiling points of fluorobutanes, and the quality of predictions was estimated by means of comparison with boiling point predictions for fluoropentanes. © 2005 American Chemical Society.
Titel in ÜbersetzungQSPR mit Hilfe von MOLGEN-QSPR: Die Herausforderung Fluoralkan-Siedepunkte
OriginalspracheEnglisch
ZeitschriftJournal of Chemical Information and Modeling
Jahrgang45
Ausgabenummer1
Seiten (von - bis)74-80
Anzahl der Seiten7
ISSN1549-9596
DOIs
PublikationsstatusErschienen - 01.2005
Extern publiziertJa

DOI