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: | 314 | |
|---|---|---|
| Name: | nonylphenol | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16/h9-10,12-13,16H,2-8,11H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 411 |
experimental value |
| 405.02 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 392.25 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 420.61 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 427.48 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 411.33 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 33.45 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 18.64 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 31.94 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 50.62 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |