ID: | 396 | |
---|---|---|
Name: | 4-methyl-1,3-dioxane | |
Description: | ||
Labels: | ||
CAS: | 1120-97-4 | |
InChi Code: | InChI=1S/C5H10O2/c1-5-2-3-6-4-7-5/h5H,2-4H2,1H3 |
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
Value | Source or prediction |
---|---|
10.95 |
experimental value |
11.17 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
11.158 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set) |
11.183 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Validation set) |
11.187 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
11.14 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
11.101 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set) |
11.14 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Validation set) |
11.162 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |