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: | 1036 | |
|---|---|---|
| Name: | 3-methylpentane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 241 |
experimental value |
| 246.19 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 246.21 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 245.05 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 246.54 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 246 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 30 |
experimental value |
| 29.73 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 24.03 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 34.14 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 24.46 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8052647 | US EPA CompTox Dashboard |