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Prediction of liquid viscosity for organic compounds by a quantitative structure–property relationship
Author(s) -
Katritzky Alan R.,
Chen Ke,
Wang Yilin,
Karelson Mati,
Lucic Bono,
Trinajstic Nenad,
Suzuki Takahiro,
Schüürmann Gerrit
Publication year - 2000
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/(sici)1099-1395(200001)13:1<80::aid-poc179>3.0.co;2-8
Subject(s) - chemistry , quantitative structure–activity relationship , correlation coefficient , standard error , robustness (evolution) , viscosity , thermodynamics , stereochemistry , statistics , mathematics , physics , biochemistry , gene
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 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 S 2 of 0.0494 log units is small compared with the overall range of eta of 1490 mPas. Copyright © 2000 John Wiley & Sons, Ltd.