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:901
Name:(7R,8S)-dimethyltetradecane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C16H34/c1-5-7-9-11-13-15(3)16(4)14-12-10-8-6-2/h15-16H,5-14H2,1-4H3/t15-,16+

Properties

FP: Flash point [K]

ValueSource or prediction
346.18

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

389.82

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

391.03

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

391.49

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

379.62

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
40

experimental value

54.19

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

42.52

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

48.7

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

43.48

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