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: | 652 | |
|---|---|---|
| Name: | 4,6,6-trimethylbicyclo[3.1.1]hept-3-ene | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 303.15 |
experimental value |
| 298.18 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 301.36 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 309.68 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 297.46 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 301.67 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 18.44 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 28.05 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -24.13 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| -6.11 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |