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The Ionic Liquid Property Explorer: An Extensive Library of Task-Specific Solvents

Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway
Author to whom correspondence should be addressed.
Received: 25 April 2019 / Revised: 18 June 2019 / Accepted: 21 June 2019 / Published: 21 June 2019
(This article belongs to the Special Issue Machine Learning and Materials Informatics)
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Ionic liquids have a broad spectrum of applications ranging from gas separation to sensors and pharmaceuticals. Rational selection of the constituent ions is key to achieving tailor-made materials with functional properties. To facilitate the discovery of new ionic liquids for sustainable applications, we have created a virtual library of over 8 million synthetically feasible ionic liquids. Each structure has been evaluated for their-task suitability using data-driven statistical models calculated for 12 highly relevant properties: melting point, thermal decomposition, glass transition, heat capacity, viscosity, density, cytotoxicity, CO 2 solubility, surface tension, and electrical and thermal conductivity. For comparison, values of six properties computed using quantum chemistry based equilibrium thermodynamics COSMO-RS methods are also provided. We believe the data set will be useful for future efforts directed towards targeted synthesis and optimization. View Full-Text
Keywords: ionic liquids; machine learning; database; properties; combinatorial screening ionic liquids; machine learning; database; properties; combinatorial screening

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Venkatraman, V.; Evjen, S.; Chellappan Lethesh, K. The Ionic Liquid Property Explorer: An Extensive Library of Task-Specific Solvents. Data 2019, 4, 88.

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