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: | 53 | |
|---|---|---|
| Name: | butane-1,4-diol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 407.15 |
experimental value |
| 382.98 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 396.72 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 387.63 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 382.08 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 387.36 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 23.53 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -0.27 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -5.33 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 22.07 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2024666 | US EPA CompTox Dashboard |