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Category Text Publication
Reference Category Journals
DOI 10.1002/(SICI)1099-1395(200001)13:1<80::AID-POC179>3.0.CO;2-8
Title (Primary) Prediction of liquid viscosity for organic compounds by a quantitative structure-property relationship
Author Katritzky, A.R.; Chen, K.; Wang, Y.; Karelson, M.; Lucic, B.; Trinajstic, N.; Suzuki, T.; Schüürmann, G.
Source Titel Journal of Physical Organic Chemistry
Year 2000
Department OEC; COE
Volume 13
Page From 80
Page To 86
Language 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.
Persistent UFZ Identifier https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=7296
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