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: | 81 | |
|---|---|---|
| Name: | hexan-1-ol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 335.15 |
experimental value |
| 330.83 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 333.67 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 326.89 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 329.62 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 330.25 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 24.4 |
experimental value |
| 24.49 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 25.84 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 26.52 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 24.12 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8021931 | US EPA CompTox Dashboard |