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: | 321 | |
|---|---|---|
| Name: | 1,2,3,6-tetrahydrobenzyl alcohol | |
| Description: | ||
| Labels: | Cyclic, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h1-2,7-8H,3-6H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 346.15 |
experimental value |
| 358.85 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 347.96 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 354.99 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 344.33 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 351.53 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 17.06 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 7.3 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 8.66 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 44.03 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |