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: | 55 | |
|---|---|---|
| Name: | decan-1-ol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 378 |
experimental value |
| 389.04 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 374.55 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 372.94 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 380.88 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 379.35 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 50.3 |
experimental value |
| 47.11 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 49.33 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 48.88 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 52.89 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7021946 | US EPA CompTox Dashboard |