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:643
Name:2(R)-cyclohexyltetradecane
Description:
Labels:Naphtenes
CAS:
InChi Code:InChI=1S/C20H40/c1-3-4-5-6-7-8-9-10-11-13-16-19(2)20-17-14-12-15-18-20/h19-20H,3-18H2,1-2H3/t19-/m1/s1

Properties

FP: Flash point [K]

ValueSource or prediction
469.41

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

440.32

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

433.55

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

441.1

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

446.1

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
57

experimental value

69.2

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

71.84

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

72.24

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

64.91

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