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: | 118 | |
|---|---|---|
| Name: | prop-2-en-1-ol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 294 |
experimental value |
| 292.97 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 289.51 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 303.72 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 284.43 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 292.66 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 8.5 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 14.84 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 10.99 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 23.75 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8020044 | US EPA CompTox Dashboard |