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

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QSPR Using MOLGEN-QSPR: The challenge of fluoroalkane boiling points. / Rücker, Christoph; Meringer, Markus; Kerber, Adalbert.
In: Journal of Chemical Information and Modeling, Vol. 45, No. 1, 01.2005, p. 74-80.

Research output: Journal contributionsJournal articlesResearchpeer-review

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@article{fff6dd31eaf64fa6a9c1305f23ea3697,
title = "QSPR Using MOLGEN-QSPR: The challenge of fluoroalkane boiling points",
abstract = "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. {\textcopyright} 2005 American Chemical Society.",
keywords = "Chemistry",
author = "Christoph R{\"u}cker and Markus Meringer and Adalbert Kerber",
year = "2005",
month = jan,
doi = "10.1021/ci0497298",
language = "English",
volume = "45",
pages = "74--80",
journal = "Journal of Chemical Information and Modeling",
issn = "1549-9596",
publisher = "American Chemical Society",
number = "1",

}

RIS

TY - JOUR

T1 - QSPR Using MOLGEN-QSPR: The challenge of fluoroalkane boiling points

AU - Rücker, Christoph

AU - Meringer, Markus

AU - Kerber, Adalbert

PY - 2005/1

Y1 - 2005/1

N2 - 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.

AB - 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.

KW - Chemistry

UR - http://www.scopus.com/inward/record.url?scp=19644378624&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/8f9b42c2-9ed6-3b17-afa1-4ac1344a5bf0/

U2 - 10.1021/ci0497298

DO - 10.1021/ci0497298

M3 - Journal articles

VL - 45

SP - 74

EP - 80

JO - Journal of Chemical Information and Modeling

JF - Journal of Chemical Information and Modeling

SN - 1549-9596

IS - 1

ER -

DOI

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