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: | 84 | |
|---|---|---|
| Name: | hexane-1,2,6-triol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 471 |
experimental value |
| 439.29 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 444.22 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 448.68 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 450.94 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 445.79 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 24.02 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 1.53 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -0.42 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 66.7 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0041224 | US EPA CompTox Dashboard |