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: | 272 | |
|---|---|---|
| Name: | (2-methylphenyl)methanol | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 377.15 |
experimental value |
| 375.7 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 378.95 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 366.07 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 377.57 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 374.57 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 15.81 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -0.28 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -3.59 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 28.57 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8059001 | US EPA CompTox Dashboard |