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: | 148 | |
|---|---|---|
| Name: | 1-butylnaphthalene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C14H16/c1-2-3-7-12-9-6-10-13-8-4-5-11-14(12)13/h4-6,8-11H,2-3,7H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 389.22 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 391.52 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 390.67 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 390.18 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 390.4 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 6 |
experimental value |
| 5.74 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 5.36 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 6.5 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 6.63 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6075019 | US EPA CompTox Dashboard |