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: | 103 | |
|---|---|---|
| Name: | octan-3-ol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 338.24 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 344.82 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 342.59 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 349.33 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 343.74 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 25.1 |
experimental value |
| 23.66 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 25.34 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 33.23 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 25.46 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |