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: | 48 | |
|---|---|---|
| Name: | butan-1-ol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 310 |
experimental value |
| 301.42 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 309.39 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 301.13 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 302.68 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 303.66 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 17 |
experimental value |
| 15.54 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 13.98 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 17.76 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 30.84 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1021740 | US EPA CompTox Dashboard |