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: | 28 | |
|---|---|---|
| Name: | 2,2,4-trimethylpentan-1-ol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H18O/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 329.75 |
experimental value |
| 319.12 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 329.54 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 341.76 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 339.47 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 332.47 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 21.96 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 24.76 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 30.81 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 28.93 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6073158 | US EPA CompTox Dashboard |