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: | 672 | |
|---|---|---|
| Name: | cyclononane | |
| Description: | ||
| Labels: | Naphtenes | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H18/c1-2-4-6-8-9-7-5-3-1/h1-9H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 316 |
experimental value |
| 311.02 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 325.02 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 315.55 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 326.47 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 319.52 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 41.52 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 20 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 33.94 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 36.09 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |