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: | 214 | |
|---|---|---|
| Name: | 2(S)-phenylundecane | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C17H28/c1-3-4-5-6-7-8-10-13-16(2)17-14-11-9-12-15-17/h9,11-12,14-16H,3-8,10,13H2,1-2H3/t16-/m0/s1 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 402.11 |
FP_PLS-MD: PLS-MD model for flash point (Prediction set) |
| 397.81 |
FP_SVM-GD: SVM-GD model for flash point (Prediction set) |
| 402.11 |
FP_NN-MD: NN-MD model for flash point (Prediction set) |
| 407.42 |
FP_NN-GD: NN-GD model for flash point (Prediction set) |
| 402.36 |
FP_consensus: Consensus model for flash point (Prediction set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 51 |
experimental value |
| 43.67 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 43.58 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 45.22 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 39.16 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |