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: | 743 | |
|---|---|---|
| Name: | (3E)-3-octene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+ |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 282 |
experimental value |
| 280.81 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 288.18 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 286.92 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 287.12 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 285.76 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 46.98 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 45.05 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 41.36 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 43.33 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID90872995 | US EPA CompTox Dashboard |