Saldana, D. A.; Starck, L.; Mougin, P.; Rousseau, B.; Pidol, L.; Jeuland, N.; Creton, B. Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods. Energy Fuels 2011, 25, 9, 3900–3908.
Compound
| ID: | 467 | |
|---|---|---|
| Name: | isobutyl 2-methylpropanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 311.15 |
experimental value |
| 317.68 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 313.74 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 319.8 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 310.5 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 315.43 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 61.78 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 40.2 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 33.61 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 36.66 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6026612 | US EPA CompTox Dashboard |