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: | 85 | |
|---|---|---|
| Name: | hexane-1,6-diol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 420.15 |
experimental value |
| 407.85 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 408.42 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 398.05 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 399.38 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 403.43 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 24.43 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 1.75 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 4.19 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 30.12 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1027265 | US EPA CompTox Dashboard |