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: | 59 | |
|---|---|---|
| Name: | dodecan-1-ol | |
| Description: | ||
| Labels: | Alcohols | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 415.79 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 392.44 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 385.88 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 405.94 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 400.01 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 59.3 |
experimental value |
| 58.52 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 58.56 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 57.61 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 52.12 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5026918 | US EPA CompTox Dashboard |