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: | 45 | |
|---|---|---|
| Name: | 4-methylpentan-2-ol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 314 |
experimental value |
| 304.6 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 310.32 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 319.32 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 316.4 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 312.66 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 13.53 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 42.11 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 23.24 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 25.36 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2026781 | US EPA CompTox Dashboard |