Validation results

    The following page contains validation results for some of ChemAxon's calculator plugins:

    pKa validation results

    images/download/attachments/1806723/pKaCorr.png

    Fig. 1 Predicted vs. experimental results of the pKa calculation

    images/download/attachments/1806723/pKaErrorDist.png

    Fig. 2 Distribution of the pKa estimation error

    {info} A study comparing various p K a calculation results versus the measured p K a values of compounds was published by John Manchester et al. Read the article here.

    logP validation results

    images/download/attachments/1806723/logPCorr.png

    Fig. 3 Predicted vs. experimental results of the log P calculation

    images/download/attachments/1806723/logPErrorDist.png

    Fig. 4 Distribution of the log P estimation error

    Average molecular polarizability validation results

    images/download/attachments/1806723/MolPolCorr.png

    Fig. 5 Predictied vs. experimental results of the polarizability prediction

    images/download/attachments/1806723/MolPolData.png

    Table 1. Experimental vs predicted values

    3D molecular polarizability validation results

    images/download/attachments/1806723/3DMolPolCorr.png

    Fig. 6 Predicted vs. experimental 3D molecular polarizability values

    images/download/attachments/1806723/3DMolPolData.png

    Table 2. Experimental 3D polarizability values

    References

      • * PHYSPROP© database
    1. Klopman, G.; Li, Ju-Yun.; Wang, S.; Dimayuga, M.: J.Chem.Inf.Comput.Sci. , 1994 , 34 , 752; doi

    2. Miller, K. J.; Savchik, J. A.: J.Am.Chem.Soc. , 1979 , 101 , 7206-7213; doi

    3. Piet Th. van Duijnen.; Swart, M.: J.Phys.Chem. A , 1998 , 102 , 2399-2407; doi