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: | 206 | |
|---|---|---|
| Name: | 2-tert-butylnaphthalene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C14H16/c1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 387.76 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 383.5 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 387.75 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 384.1 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 385.78 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 3 |
experimental value |
| 0.48 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| 5.48 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| 2.62 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| -11.31 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID90182945 | US EPA CompTox Dashboard |