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: | 273 | |
|---|---|---|
| Name: | (3-methylphenyl)methanol | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 378.15 |
experimental value |
| 373.32 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 378.95 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 368.08 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 377.57 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 374.48 |
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) |
| -0.32 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 1.8 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 26.16 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4039497 | US EPA CompTox Dashboard |