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:51
Name:butane-1,2-diol
Description:
Labels:Alcohols
CAS:
InChi Code:InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
363.15

experimental value

359.45

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

380.02

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

370.58

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

373.1

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

370.79

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
22.66

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

-0.92

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

0.88

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

25.01

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

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