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: | 1148 | |
|---|---|---|
| Name: | n-hexadecane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 408.15 |
experimental value |
| 407.16 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 406.29 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 397.05 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 402.63 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 403.28 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 100 |
experimental value |
| 101.73 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 101.03 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 99.97 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 69.16 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0027195 | US EPA CompTox Dashboard |