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: | 322 | |
|---|---|---|
| Name: | 1,4-cyclohexanedimethanol | |
| Description: | ||
| Labels: | Cyclic, (Oxygenates) | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H16O2/c9-5-7-1-2-8(6-10)4-3-7/h7-10H,1-6H2 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 434.15 |
experimental value |
| 430.64 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 429.13 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 417.68 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 417.96 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 423.86 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 24 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| -7.18 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| -2.94 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 20.59 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9026712 | US EPA CompTox Dashboard |