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: | 251 | |
|---|---|---|
| Name: | nonylbenzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C15H24/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15/h8,10-11,13-14H,2-7,9,12H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 372 |
experimental value |
| 377.83 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 381.71 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 387.31 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 390.75 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 384.4 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 50 |
experimental value |
| 50.28 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 50.72 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 49.36 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 45.94 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7040786 | US EPA CompTox Dashboard |