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: | 41 | |
|---|---|---|
| Name: | O2-benzyl O1-butyl benzene-1,2-dicarboxylate | |
| Description: | Original non-IUPAC name was: 1,2-benzenedicarboxylic acid, butyl phenylmethyl ester | |
| Labels: | Training | |
| CAS: | 85-68-7 | |
| InChi Code: | InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| 0.77 |
experimental value |
| 1.305 |
Eq1: Full model (Training set) |
| 1.188 |
Eq2: Split model (Training set) |