REPOSITORY QDB RESOURCES NEWS CONTACTS

Wang, Z.-W.; Feng, J.-L.; Wang, H.-J.; Cui, Z.-G.; Li, G.-Z. Effectiveness of Surface Tension Reduction by Nonionic Surfactants with Quantitative Structure-Property Relationship Approach. J. Dispersion Sci. Technol. 2005, 26, 441–447.

QsarDB Repository

Wang, Z.-W.; Feng, J.-L.; Wang, H.-J.; Cui, Z.-G.; Li, G.-Z. Effectiveness of Surface Tension Reduction by Nonionic Surfactants with Quantitative Structure-Property Relationship Approach. J. Dispersion Sci. Technol. 2005, 26, 441–447.

QDB archive DOI: 10.15152/QDB.152   DOWNLOAD

QsarDB content

Property gamma0: Lowest surface tension [mN/m]

Compounds: 30 | Models: 1 | Predictions: 1

Tab5: Model for nonionic surfactants

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 30 0.987 0.508

Citing

When citing this QDB archive, please also include the original article:

  • Wang, Z.-W.; Feng, J.-L.; Wang, H.-J.; Cui, Z.-G.; Li, G.-Z. Effectiveness of Surface Tension Reduction by Nonionic Surfactants with Quantitative Structure-Property Relationship Approach. J. Dispersion Sci. Technol. 2005, 26, 441–447. http://dx.doi.org/10.1081/dis-200054572

  • Piir, G. QDB archive #152. QsarDB repository, 2015. http://dx.doi.org/10.15152/QDB.152

Metadata

Show full item record

Title: Wang, Z.-W.; Feng, J.-L.; Wang, H.-J.; Cui, Z.-G.; Li, G.-Z. Effectiveness of Surface Tension Reduction by Nonionic Surfactants with Quantitative Structure-Property Relationship Approach. J. Dispersion Sci. Technol. 2005, 26, 441–447.
Abstract: Quantitative structure-property relationship (QSPR) study was made for the prediction of surface tension at the critical micelle concentration of nonionic surfactants (gamma(0)) in aqueous solution with the quantum chemistry method. The optimum regressed model simply includes three descriptors: a constitutional descriptor, the number of oxygen atoms of the hydrophilic segment (NO); a topological descriptor, the Kier and Hall index of zero order (KH0) of the hydrophobic segment; and a quantum chemical descriptor, the heat of formation (Delta H-f) of a mole of surfactant molecules. The established general QSPR between gamma(0) and the descriptors produces a correlation coefficient of multiple determination, R-2 = 0.9942, for 30 studied nonionic surfactants.
URI: http://hdl.handle.net/10967/152
http://dx.doi.org/10.15152/QDB.152
Date: 2015-04-01


Files in this item

Name Description Format Size View
2005JDST441.qdb.zip Model for surface tension application/x-zip 6.857Kb View/Open
Files associated with this item are distributed
under Creative Commons license.

This item appears in the following Collection(s)

Show full item record