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: | 828 | |
|---|---|---|
| Name: | hepta-1,6-diene | |
| Description: | ||
| Labels: | Olefins | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4H,1-2,5-7H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 263 |
experimental value |
| 265.18 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 255.75 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 274.73 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 257.53 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 263.3 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 20.21 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 25.38 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 17.76 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 4.66 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2062828 | US EPA CompTox Dashboard |