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:974
Name:2,3(S),4,5(S),6-pentamethylheptane
Description:
Labels:Paraffins
CAS:
InChi Code:InChI=1S/C12H26/c1-8(2)10(5)12(7)11(6)9(3)4/h8-12H,1-7H3/t10-,11-/m0/s1

Properties

FP: Flash point [K]

ValueSource or prediction
333.08

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

326.63

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

332.49

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

322.63

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

328.7

FP_consensus: Consensus model for flash point (Prediction set)

CN: Cetane number

ValueSource or prediction
9

experimental value

9.27

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

9.3

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

11.28

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

15.52

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