Details zur Publikation |
| Kategorie | Textpublikation |
| Referenztyp | Zeitschriften |
| DOI | 10.1002/(SICI)1099-1395(200001)13:1<80::AID-POC179>3.0.CO;2-8 |
| Titel (primär) | Prediction of liquid viscosity for organic compounds by a quantitative structure-property relationship |
| Autor | Katritzky, A.R.; Chen, K.; Wang, Y.; Karelson, M.; Lucic, B.; Trinajstic, N.; Suzuki, T.; Schüürmann, G. |
| Quelle | Journal of Physical Organic Chemistry |
| Erscheinungsjahr | 2000 |
| Department | OEC; COE |
| Band/Volume | 13 |
| Seite von | 80 |
| Seite bis | 86 |
| Sprache | englisch |
| Keywords | liquid viscosity; organic compounds; quantitative structure–activity relationship |
| Abstract | The liquid viscosity of 361 organic compounds containing C, H, N, O, S and/or halogens was investigated using a quantitative structure–property relationship (QSPR) approach. A five-descriptor equation was obtained with a squared correlation coefficient (R2) of 0.854 and a standard error (S) of 0.22 log units. The data setwas divided into three subsets and each of these was cross-validated by the model obtained from the complementary two subsets; the result indicates a high statistical robustness of the overall model. The average absolute error S2 of 0.0494 log units is small compared with the overall range of eta of 1490 mPas. |
| Katritzky, A.R., Chen, K., Wang, Y., Karelson, M., Lucic, B., Trinajstic, N., Suzuki, T., Schüürmann, G. (2000): Prediction of liquid viscosity for organic compounds by a quantitative structure-property relationship J. Phys. Org. Chem. 13 , 80 - 86 10.1002/(SICI)1099-1395(200001)13:1<80::AID-POC179>3.0.CO;2-8 |
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