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: | 111 | |
|---|---|---|
| Name: | pentan-3-ol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 313 |
experimental value |
| 293.92 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 309.23 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 298.21 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 309.4 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 302.69 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 13.2 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 13.02 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 18.5 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 26.18 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8060400 | US EPA CompTox Dashboard |