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À propos de : Comparison of Two Methods for Estimation of Melting Points of OrganicCompounds        

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  • Comparison of Two Methods for Estimation of Melting Points of OrganicCompounds
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  • This study compares the melting point predictions of UPPER to MPBPWIN for over 2200 organic compounds.The average absolute error (AAE) and root-mean-square error (RMSE) in melting point prediction usingUPPER are 30.1 deg and 39.7 deg, while MPBPWIN gives an AAE of 44.5 deg and RMSE of 58.4 deg.UPPER provides more accurate melting point predictions because it accounts for both the additive enthalpicand nonadditive entropic contributions to melting.
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