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: | 241 | |
|---|---|---|
| Name: | isopentylbenzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C11H16/c1-10(2)8-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 335 |
experimental value |
| 332.3 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 328.97 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 340.51 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 330.69 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 333.12 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 21.38 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 41.06 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 40.25 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 11.86 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID30174465 | US EPA CompTox Dashboard |