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: | 3 | |
|---|---|---|
| Name: | (2S)-butane-1,2,4-triol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m0/s1 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 385 |
experimental value |
| 398.18 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 438.47 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 427.47 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 435.36 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 424.88 |
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) |
| 6.17 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -0.56 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 55.6 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |