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: | 491 | |
|---|---|---|
| Name: | isopropyl hexadecanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 448.21 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 415.36 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 422.61 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 406.15 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 423.08 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 82.6 |
experimental value |
| 82.33 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 84.27 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 80.78 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 79.95 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9027104 | US EPA CompTox Dashboard |