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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
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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)
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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MDPI and ACS Style

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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