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: | 44 | |
|---|---|---|
| Name: | 3,3-dimethylbutan-1-ol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 321.15 |
experimental value |
| 330.02 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 315.93 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 330.96 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 319.62 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 324.13 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 21.97 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 5.84 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 13.03 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 27.71 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3060796 | US EPA CompTox Dashboard |