Prediction of liquid viscosity for organic compounds by a quantitative structure–property relationship

✍ Scribed by Alan R. Katritzky; Ke Chen; Yilin Wang; Mati Karelson; Bono Lucic; Nenad Trinajstic; Takahiro Suzuki; Gerrit Schüürmann

• Publisher: John Wiley and Sons
• Year: 2000
• Tongue: English
• Weight: 69 KB
• Volume: 13
• Category: Article
• ISSN: 0894-3230
• DOI: 10.1002/(sici)1099-1395(200001)13:1<80::aid-poc179>3.0.co;2-8

✦ Synopsis

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.