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: | 133 | |
|---|---|---|
| Name: | undecan-1-ol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 383.8 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 383.59 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 383.31 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 393.27 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 385.99 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 53.2 |
experimental value |
| 52.93 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 53.57 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 53.09 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 50.43 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0026915 | US EPA CompTox Dashboard |