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Prediction of Critical Micelle Concentration Using a Quantitative Structure−Property Relationship Approach. 1. Nonionic Surfactants
Abstract
A quantitative structure−property relationship study was performed on the critical micelle concentration (cmc) of nonionic surfactants using the CODESSA program. A known correlation between the logarithm of the cmc and counts of linear alkane carbon atoms and ethoxy groups in linear alkyl ethoxylates was improved ( R 2 = 0.996) by adding cross terms of these molecular descriptors. A general three-parameter structure−property relationship was developed for a diverse set of 77 nonionic surfactants ( R 2 = 0.984) employing topological descriptors calculated for the hydrophobic fragment of the surfactant molecule. The three descriptors represent contributions from the size of the hydrophobic group, the size of the hydrophilic group, and the structural complexity of the hydrophobic group.
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Cited by
Katritzky, A. R., Maran, U., Lobanov, V. S., & Karelson, M. (2000) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci9903206 · Cited by 271
Self-citationThe influence of surfactant and solution composition on PFAS adsorption at fluid-fluid interfaces
Brusseau, M. L., & Van Glubt, S. (2019) · Water Research · doi:10.1016/j.watres.2019.05.095 · Cited by 180
Brusseau, M. L. (2019) · Water Research · doi:10.1016/j.watres.2018.12.057 · Cited by 157
Metadata
- Authors
- Huibers, P. D. T., Lobanov, V. S., Katritzky, A. R., Shah, D. O., & Karelson, M.
- Venue
- Langmuir
- Publisher
- American Chemical Society (ACS)
- Published
- 1996-01-01
- Volume
- 12
- Issue
- 6
- Pages
- 1462-1470
- ISSN
- 0743-7463 (ISSN-L)
- 1520-5827
- OpenAlex
- W2103100304
- Cited by
- 193
- References
- 0
- FWCI
- 5.09
- Type
- journal article
- Language
- en
- Open access
- closed
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