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:225
Name:5(R)-phenyleicosane
Description:
Labels:Aromatics
CAS:
InChi Code:InChI=1S/C26H46/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-22-25(21-6-4-2)26-23-19-17-20-24-26/h17,19-20,23-25H,3-16,18,21-22H2,1-2H3/t25-/m1/s1

Properties

FP: Flash point [K]

ValueSource or prediction
523.67

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

469.74

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

438.67

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

483.45

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

478.88

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
39

experimental value

39.27

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

45.08

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

45.41

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

39.66

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