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Estimating the melting point, entropy of fusion, and enthalpy of fusion of organic compounds via SPARC
Citation:
Whiteside, T., S. Hilal, AND L. Carreira. Estimating the melting point, entropy of fusion, and enthalpy of fusion of organic compounds via SPARC. SAR AND QSAR IN ENVIRONMENTAL RESEARCH. Taylor & Francis, Inc., Philadelphia, PA, 27(8):677-701, (2016).
Impact/Purpose:
Published in the journal, SAR and QSAR in Environmental Research
Description:
The entropies of fusion, enthalies of fusion, and melting points of organic compounds can be estimated through three models developed using the SPARC (SPARC Performs Automated Reasoning in Chemistry) platform. The entropy of fusion is modeled through a combination of interaction terms and physical descriptors. The enthalpy of fusion is modeled as a function of the entropy of fusion, boiling point, and fexibility of the molecule. The melting point model is the enthlapy of fusion divided by the entropy of fusion. These models were developed in part to improve SPARC's vapor pressure and solubility models. These models have been tested on 904 unique compounds. The entropy model has a RMS of 12.5 J mol-1K-1. The enthalpy model has a RMS of 4.87 kJ mol-1. The melting point model has a RMS of 54.4°C.
