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: | 67 | |
|---|---|---|
| Name: | ethane-1,2-diol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 383.15 |
experimental value |
| 349.76 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 381.36 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 367.26 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 361.92 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 365.08 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 22.91 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 3.36 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -19.05 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 24.9 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8020597 | US EPA CompTox Dashboard |