Abstract:

The orientation indices and group corresponding indices of 210 molecular structures of polychlorinated biphenyls（PCBs）and biphenyl were calculatedBy combining these indices with seven thermodynamic properties reported in literature of such PCBs， including standard entropy （S₀），standard enthalpy（H ₀），standard free energy（G₀），total energy（E_T），thermal energy correction（E_th），zeropoint vibration energy（E_zpv）and constant volume molar heat capacity （C⁰_V）， a series of quantitative structure property relationship (QSPR) equations were built up by the multiple regression methodAll the correlation coefficients were larger than 099These models could better explain the change of thermodynamic properties for the PCBs，and the QSPR models had high correlation coefficients，good stability and good predictabilityA modified leaveoneout procedure test was performed to validate model robustness，and predict the S₀，H₀，G₀，E_T，E_th，E_zpv，C_⁰V of other PCBs molecules by the regression equation，and the error analysis were discussedThe results showed better agreement between the values predicted by the model developed and the observed values of the thermodynamic properties.