Prediction of liquid viscosity for organic compounds by a quantative structure-property relationship (CROSBI ID 86538)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Katritzky, A.R. ; Chen, K. ; Wang, Y. ; Karelson, M. ; Lučić, Bono ; Trinajstić, Nenad ; Suzuki, T. ; Schüürmann, G.
engleski
Prediction of liquid viscosity for organic compounds by a quantative structure-property relationship
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 (R-2) of 0.854 and a standard error (S) of 0.22 log units. The data set was 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 S-2 of 0.0494 log units is small compared with the overall range of eta of 1490 mPas.
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