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:902
Name:(7S,8S)-diethyltetradecane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C18H38/c1-5-9-11-13-15-17(7-3)18(8-4)16-14-12-10-6-2/h17-18H,5-16H2,1-4H3/t17-,18-/m0/s1

Properties

FP: Flash point [K]

ValueSource or prediction
417.13

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

415.45

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

407.49

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

411.19

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

412.8

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
67

experimental value

57.83

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

43.54

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

53.82

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

55.29

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