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: | 138 | |
|---|---|---|
| Name: | (1E)-prop-1-en-1-ylbenzene | |
| Description: | ||
| Labels: | Aromatics | |
| CAS: | ||
| InChi Code: | InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2+ |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 325.15 |
experimental value |
| 313.56 |
FP_PLS-MD: PLS-MD model for flash point (Validation set) |
| 313.48 |
FP_SVM-GD: SVM-GD model for flash point (Validation set) |
| 316.82 |
FP_NN-MD: NN-MD model for flash point (Validation set) |
| 313.92 |
FP_NN-GD: NN-GD model for flash point (Validation set) |
| 314.45 |
FP_consensus: Consensus model for flash point (Validation set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 5.91 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -1.9 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -3.73 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| -8.03 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |