Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.
Compound
| ID: | 312 | |
|---|---|---|
| Name: | Ethyl pentanoate | |
| Description: | ||
| Labels: | Training | |
| CAS: | 539-82-2 | |
| InChi Code: | InChI=1/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2 |
experimental value |
| 1.09 |
Eq1: Best externally predictive model (Training set) |
| 1.19 |
Eq2: Full model, including all data (Training set) |
| 2.24 |
Tab2-9: Correlation with logKow (Training set) |
| 1.94 |
Tab2-10: Correlation with logSw (Training set) |
| 1.93 |
Tab2-11: logKow and aromaticity (Training set) |
| 1.72 |
Tab2-12: logSw and aromaticity (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6040161 | US EPA CompTox Dashboard |