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: | 295 | |
|---|---|---|
| Name: | benzene-1,3-diol | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 400 |
experimental value |
| 399.86 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 401.8 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 412.09 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 413.76 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 406.88 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 23.33 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 9.54 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 7.99 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 39.15 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2021238 | US EPA CompTox Dashboard |