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:473
Name:isobutyl hexadecanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19(2)3/h19H,4-18H2,1-3H3

Properties

FP: Flash point [K]

ValueSource or prediction
441.77

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

415.85

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

416.78

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

406.04

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

420.11

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
83.6

experimental value

87.18

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

80.85

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

84.62

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

88.72

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