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:549
Name:n-propyl methanoate
Description:
Labels:Esters
CAS:
InChi Code:InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3

Properties

FP: Flash point [K]

ValueSource or prediction
270

experimental value

308.04

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

278.19

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

291.42

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

282.17

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

289.96

FP_consensus: Consensus model for flash point (Validation set)

CN: Cetane number

ValueSource or prediction
12.89

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

2.91

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

13.96

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

24.93

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