title: Is universal, simple melting point prediction possible?
abstract: 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.
authors.affiliation: Freiburger Materialforschungszentrum (FMF), Universität Freiburg, Stefan-Meier-Str. 21, 79104 Freiburg, Germany.
authors.forename: Ulrich P
authors.initials: UP
authors.lastname: Preiss
authors.forename: Witali
authors.initials: W
authors.lastname: Beichel
authors.forename: Anna M T
authors.initials: AM
authors.lastname: Erle
authors.forename: Yauheni U
authors.initials: YU
authors.lastname: Paulechka
authors.forename: Ingo
authors.initials: I
authors.lastname: Krossing
mesh_terms: D019277:Entropy; D050866:Liquid Crystals / Q000737:chemistry; D008956:Models, Chemical; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry*; D044367:Phase Transition; D011237:Predictive Value of Tests; D011312:Pressure; D012997:Solvents / Q000737:chemistry; D013329:Structure-Activity Relationship; D044366:Transition Temperature
chemical_list: D009930:Organic Chemicals; D012997:Solvents