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Is universal, simple melting point prediction possible?

U. Preiss, W. Beichel, A. M. T. Erle, Y. U. Paulechka, I. Krossing

ChemPhysChem, 12, 2959–2972, (2011)

DOI: 10.1002/cphc.201100522

Download: BibTEX

An investigation of the melting points of 520 organic 1:1 salts is presented with the aim of developing a universal, simple, physically well-founded prediction scheme. The general reliability and reproducibility of the recorded experimental data are discussed with respect to purity, phase behavior, disorder and thermal history of a given substance. Additionally, mistakes, systematic errors, or lack of conventions can lead to considerable differences in the experimental measurements. A rough error bar for the reproducibility of the melting points of organic salts of ±5 to ±15 °C can be assigned. With this restraint, we developed two simple, semiempirical, five- and nine-parameter schemes with easy-to-calculate quantities. With these, we could predict the melting temperature of a given organic salt in the temperature range of −25 to +300 °C with an average error of 33.5 °C and a relative error of 9.3 %. All calculated quantities are assessed with the help of conventional DFT, COSMO and COSMO-RS calculations, and are currently implemented into the IL-Prop module of the upcoming version of COSMOtherm. These prediction schemes are suitable for high-throughput computational screening of substances in the context of “computer-aided synthesis”. Therefore, they are valuable tools to find a compound with a suitable melting point before its first synthesis.

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{"type":"article", "name":"u.preiss201111", "author":"U. Preiss and W. Beichel and A. M. T. Erle and Y. U. Paulechka and I. Krossing", "title":"Is universal, simple melting point prediction possible?", "journal":"ChemPhysChem", "volume":"12", "OPTnumber":"16", "OPTmonth":"11", "year":"2011", "OPTpages":"2959–2972", "OPTnote":"", "OPTkey":"calorimetry; computational chemistry; ionic liquids; melting point; thermodynamics", "DOI":"10.1002/cphc.201100522"}
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