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: | 319 | |
|---|---|---|
| Name: | (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol | |
| Description: | ||
| Labels: | Cyclic, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 366.15 |
experimental value |
| 354.84 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 362.75 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 374.64 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 364.14 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 364.09 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 23.19 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 14.81 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 14.1 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 26.83 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |