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: | 167 | |
|---|---|---|
| Name: | 1-methylnaphthalene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 364.62 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 371.16 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 359.13 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 357.53 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 363.11 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 0 |
experimental value |
| 0.63 |
CN_SVM-GD: SVM-GD model for cetane number (Validation set) |
| -5.44 |
CN_SVM-MD: SVM-MD model for cetane number (Validation set) |
| -5.47 |
CN_NN-MD: NN-MD model for cetane number (Validation set) |
| 0.97 |
CN_GRNN-MD: GRNN-MD model for cetane number (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9020877 | US EPA CompTox Dashboard |