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: | 489 | |
|---|---|---|
| Name: | isopropyl decanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h12H,4-11H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 378.81 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 384.69 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 383.24 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 382.78 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 382.38 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 46.6 |
experimental value |
| 59.79 |
CN_SVM-GD: SVM-GD model for cetane number (Test set) |
| 52.75 |
CN_SVM-MD: SVM-MD model for cetane number (Test set) |
| 49.87 |
CN_NN-MD: NN-MD model for cetane number (Test set) |
| 51.32 |
CN_GRNN-MD: GRNN-MD model for cetane number (Test set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID50177675 | US EPA CompTox Dashboard |