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: | 30 | |
|---|---|---|
| Name: | 2,3-dimethylbutane-2,3-diol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 350 |
experimental value |
| 337.11 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 362.79 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 355.24 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 373.8 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 357.23 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 24 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 12.27 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 1.7 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 22.87 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3058793 | US EPA CompTox Dashboard |