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

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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.
Translated title of the contributionQSPR mit Hilfe von MOLGEN-QSPR: Die Herausforderung Fluoralkan-Siedepunkte
Original languageEnglish
JournalJournal of Chemical Information and Modeling
Volume45
Issue number1
Pages (from-to)74-80
Number of pages7
ISSN1549-9596
DOIs
Publication statusPublished - 01.2005
Externally publishedYes

DOI