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: | 834 | |
|---|---|---|
| Name: | non-1-ene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 298 |
experimental value |
| 297.33 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 297.91 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 306.89 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 294.65 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 299.2 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 51 |
experimental value |
| 48.63 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 46.7 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 47.47 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 41.51 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2059562 | US EPA CompTox Dashboard |