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: | 646 | |
|---|---|---|
| Name: | 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 309.15 |
experimental value |
| 306.14 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 297.75 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 317.74 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 290.33 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 302.99 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 20.71 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 28.05 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -3.22 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 0.83 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |