Prediction of liquid viscosity for organic compounds by a quantitative structure-property relationship
ALAN ROY KATRITZKY, Ke Chen, Yilin Wang, Mati M. Karelson, Bono Lučić, Nenad Trinajstić, Takahiro Suzuki, Gerrit Sch��rmann · Journal of Physical Organic Chemistry · 2000
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. Copyright © 2000 John Wiley & Sons, Ltd.