Second-Order Group Contribution Method for the Determination of the Dipole Moment

Journal article


Publication Details

Author(s): Müller K, Mokrushima L, Arlt W
Journal: Journal of Chemical and Engineering Data
Publisher: American Chemical Society
Publication year: 2012
Volume: 57
Journal issue: 4
Pages range: 1231-1236
ISSN: 0021-9568


Abstract


An estimation method for the dipole moment is proposed in this work. Polarity is caused by the effect of different neighboring groups in a molecule. A second-order group contribution approach has been chosen due to its ability to account for this effect. It could be shown that the use of second-order groups can cause a significant increase in prediction quality compared to the conventional first-order approach. The prediction quality of the proposed method is good, even for higher values of the dipole moment. Those higher than about 3.5 D are however underestimated. The model also enables the prediction of the small but finite dipole moments of hydrocarbons. Adequate estimations are not limited to compounds from the training set, but also compounds from a test set show good prediction results. Hence, it can be concluded that this method is able to give quick and reliable predictions for not yet measured dipole moments.



FAU Authors / FAU Editors

Arlt, Wolfgang Prof. Dr.-Ing.
Lehrstuhl für Thermische Verfahrenstechnik
Müller, Karsten PD Dr.
Lehrstuhl für Thermische Verfahrenstechnik


How to cite

APA:
Müller, K., Mokrushima, L., & Arlt, W. (2012). Second-Order Group Contribution Method for the Determination of the Dipole Moment. Journal of Chemical and Engineering Data, 57(4), 1231-1236. https://dx.doi.org/10.1021/je2013395

MLA:
Müller, Karsten, Liudmila Mokrushima, and Wolfgang Arlt. "Second-Order Group Contribution Method for the Determination of the Dipole Moment." Journal of Chemical and Engineering Data 57.4 (2012): 1231-1236.

BibTeX: 

Last updated on 2018-08-08 at 11:24