Predicting the standard formation enthalpy of alkane derivatives with molecile parameters
Liang Li · Journal of Atomic and Molecular Physics · 2008
A quantitative mathematics model predicting the standard formation enthalpy(ΔfH0m)of alkane derivatives was set up by using of the molecule parameters,i.e.main atomic numbers(N),carbon atomic numbers on the backbone chain(N′),relative electrogrativity(Xr),substituting parameter(P) and position parameter of functional group(q).Correlation coefficients of the model are all more than 0.999 for every kinds of alkane derivatives.The calculated values of standard formation enthalpy based on the model are in excellently consistent with those from literatures for alkane derivatives,their mean relative error is less than 1%.The results indicate that the method is simple and valid for processing the research of QSPR with the advantage of easy computation and clear physical siganificance.