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: | 101 | |
|---|---|---|
| Name: | octan-1-ol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 354 |
experimental value |
| 364.43 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 355.32 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 351.84 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 355.87 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 356.86 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 39 |
experimental value |
| 35.37 |
CN_SVM-GD: SVM-GD model for cetane number (Test set) |
| 37.82 |
CN_SVM-MD: SVM-MD model for cetane number (Test set) |
| 39.55 |
CN_NN-MD: NN-MD model for cetane number (Test set) |
| 25.6 |
CN_GRNN-MD: GRNN-MD model for cetane number (Test set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7021940 | US EPA CompTox Dashboard |