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: | 1006 | |
|---|---|---|
| Name: | 3-ethyl-3-methylpentane | |
| Description: | ||
| Labels: | Paraffins | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H18/c1-5-8(4,6-2)7-3/h5-7H2,1-4H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 276 |
experimental value |
| 272.08 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 277.25 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 273.48 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 276.04 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 274.71 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 42.54 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 21.11 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 29.64 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 24.35 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9074690 | US EPA CompTox Dashboard |