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: | 283 | |
|---|---|---|
| Name: | 2-phenylpropan-2-ol | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 360.15 |
experimental value |
| 362.98 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 361.45 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 367.81 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 372.03 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 366.07 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 16.67 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -8.94 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -4 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 27.51 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3027247 | US EPA CompTox Dashboard |