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: | 2 | |
|---|---|---|
| Name: | (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 422 |
experimental value |
| 502.57 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 423.82 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 468.52 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 471.94 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 466.71 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 24.02 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 17.21 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -19.18 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 6.7 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |