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:1132
Name:8-propylpentadecane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C18H38/c1-4-7-9-11-13-16-18(15-6-3)17-14-12-10-8-5-2/h18H,4-17H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
368.17

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

423.82

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

414.16

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

415.97

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

405.52

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
48

experimental value

71.15

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

57.82

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

58.48

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

51.44

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