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: | 822 | |
|---|---|---|
| Name: | dec-1-ene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 311 |
experimental value |
| 312.77 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 314.4 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 321.52 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 311.09 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 314.95 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 59 |
experimental value |
| 56.17 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 56.58 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 56.47 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 28.61 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8027329 | US EPA CompTox Dashboard |