lnu.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Boiling points of halogenated aliphatic compounds: a quantitative structure-property relationship for prediction and validation.
University of Kalmar, School of Pure and Applied Natural Sciences.ORCID iD: 0000-0001-9382-9296
2004 (English)In: Journal of chemical information and computer sciences, ISSN 0095-2338, E-ISSN 1520-5142, Vol. 44, no 1, p. 187-192Article in journal (Refereed) Published
Abstract [en]

Halogenated aliphatic compounds have many technical uses, but substances within this group are also ubiquitous environmental pollutants that can affect the ozone layer and contribute to global warming. The establishment of quantitative structure-property relationships is of interest not only to fill in gaps in the available database but also to validate experimental data already acquired. The three-dimensional structures of 240 compounds were modeled with molecular mechanics prior to the generation of empirical descriptors. Two bilinear projection methods, principal component analysis (PCA) and partial-least-squares regression (PLSR), were used to identify outliers. PLSR was subsequently used to build a multivariate calibration model by extracting the latent variables that describe most of the covariation between the molecular structure and the boiling point. Boiling points were also estimated with an extension of the group contribution method of Stein and Brown.

Place, publisher, year, edition, pages
American Chemical Society , 2004. Vol. 44, no 1, p. 187-192
National Category
Environmental Sciences
Research subject
Environmental Science, Environmental Chemistry
Identifiers
URN: urn:nbn:se:hik:diva-1491DOI: 10.1021/ci034183vPubMedID: 14741027OAI: oai:DiVA.org:hik-1491DiVA, id: diva2:213760
Available from: 2009-04-28 Created: 2009-04-28 Last updated: 2017-12-13Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textPubMedLänk till fulltext

Authority records BETA

Öberg, Tomas

Search in DiVA

By author/editor
Öberg, Tomas
By organisation
School of Pure and Applied Natural Sciences
In the same journal
Journal of chemical information and computer sciences
Environmental Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 50 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf