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: | 9 | |
|---|---|---|
| Name: | 2-butyl-2-ethylpropane-1,3-diol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 386 |
experimental value |
| 393.37 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 402.04 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 394.25 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 413.65 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 400.82 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 24.25 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 7.06 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 5.95 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 16.53 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8041400 | US EPA CompTox Dashboard |