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: | 289 | |
|---|---|---|
| Name: | 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol | |
| Description: | ||
| Labels: | Aromatics, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 480.15 |
experimental value |
| 511.74 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 478.34 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 468.45 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 472.55 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 482.78 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 23.99 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 8.16 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -7.18 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 33.28 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |