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: | 271 | |
|---|---|---|
| Name: | (1R)-1-phenylethan-1-ol | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 358.15 |
experimental value |
| 356.82 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 356.97 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 366.28 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 365.06 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 361.28 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 11.67 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -1.43 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -8 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 35.31 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID00164853 | US EPA CompTox Dashboard |