10967/123 - QDB Compounds

QsarDB Repository

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:715
Name:trans-1,4-dimethylcyclohexane
Description:
Labels:Naphtenes
CAS:
InChi Code:InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3/t7-,8-

Properties

FP: Flash point [K]

ValueSource or prediction
284.15

experimental value

283.89

FP_PLS-MD: PLS-MD model for flash point (Training set)

281.79

FP_SVM-GD: SVM-GD model for flash point (Training set)

287.81

FP_NN-MD: NN-MD model for flash point (Training set)

280.79

FP_NN-GD: NN-GD model for flash point (Training set)

283.57

FP_consensus: Consensus model for flash point (Training set)

CN: Cetane number

ValueSource or prediction
16.73

CN_SVM-GD: SVM-GD model for cetane number (Prediction set)

36.18

CN_SVM-MD: SVM-MD model for cetane number (Prediction set)

25.82

CN_NN-MD: NN-MD model for cetane number (Prediction set)

36.48

CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set)