Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.
Compound
| ID: | 154 | |
|---|---|---|
| Name: | 2-propenyl acetate | |
| Description: | Original non-IUPAC name was: acetic acid, 2-propenyl ester | |
| Labels: | Training | |
| CAS: | 591-87-7 | |
| InChi Code: | InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -1.34 |
experimental value |
| -1.196 |
Eq1: Full model (Training set) |
| -1.244 |
Eq2: Split model (Training set) |