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: | 274 | |
|---|---|---|
| Name: | [4-(hydroxymethyl)phenyl]methanol | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 461 |
experimental value |
| 438.84 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 455.98 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 432.81 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 447.21 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 443.71 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 23.57 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -3.87 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -21.43 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 38.49 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |