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: | 246 | |
|---|---|---|
| Name: | n-heptylbenzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 368.15 |
experimental value |
| 358.42 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 359.15 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 367.21 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 364.11 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 362.22 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 35 |
experimental value |
| 35.04 |
CN_SVM-GD: SVM-GD model for cetane number (Test set) |
| 36.85 |
CN_SVM-MD: SVM-MD model for cetane number (Test set) |
| 37.22 |
CN_NN-MD: NN-MD model for cetane number (Test set) |
| 34.81 |
CN_GRNN-MD: GRNN-MD model for cetane number (Test set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3061477 | US EPA CompTox Dashboard |