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:638
Name:2-methyl-3(S)-cyclohexylnonane
Description:
Labels:Naphtenes
CAS:
InChi Code:InChI=1S/C16H32/c1-4-5-6-10-13-16(14(2)3)15-11-8-7-9-12-15/h14-16H,4-13H2,1-3H3/t16-/m1/s1

Properties

FP: Flash point [K]

ValueSource or prediction
412.96

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

404.74

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

396.7

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

397.19

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

402.9

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
63

experimental value

62.72

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

42.51

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

49.28

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

51.11

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