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: | 13 | |
|---|---|---|
| Name: | 2-ethylhexane-1,3-diol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 409 |
experimental value |
| 378.28 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 390.71 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 390.93 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 400.84 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 390.19 |
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) |
| 5.67 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 6.91 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 11.4 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4025292 | US EPA CompTox Dashboard |