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: | 77 | |
|---|---|---|
| Name: | hexadecan-1-ol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 440.97 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 427.35 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 401.89 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 446.9 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 429.28 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 73 |
experimental value |
| 76.02 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 74.48 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 74.84 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 50.99 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4027991 | US EPA CompTox Dashboard |