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: | 86 | |
|---|---|---|
| Name: | hexane-2,5-diol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 374 |
experimental value |
| 354.17 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 378.41 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 375.96 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 382.16 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 372.67 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 22.8 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -4 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -9.07 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 31.34 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |