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: | 669 | |
|---|---|---|
| Name: | cyclohexa-1,3-diene | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 257 |
experimental value |
| 259.54 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 269.84 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 261.35 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 272.03 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 265.69 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 21.05 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 27.85 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 13.9 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 17.2 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |