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: | 492 | |
|---|---|---|
| Name: | isopropyl octadecanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h20H,4-19H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 439.97 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 415.34 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 428.95 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 405.09 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 422.34 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 96.5 |
experimental value |
| 92.18 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 93.67 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 95.59 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 90.44 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5051579 | US EPA CompTox Dashboard |