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: | 1 | |
|---|---|---|
| Name: | (2E)-but-2-ene-1,4-diol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1+ |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 401.15 |
experimental value |
| 365.98 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 399.34 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 376.01 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 378.13 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 379.87 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 22.5 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 2.5 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -15.63 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 24.53 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |