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

Author

Listed:
  • Vishwesh Venkatraman

    (Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway)

  • Sigvart Evjen

    (Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway)

  • Kallidanthiyil Chellappan Lethesh

    (Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway)

Abstract

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.

Suggested Citation

  • Vishwesh Venkatraman & Sigvart Evjen & Kallidanthiyil Chellappan Lethesh, 2019. "The Ionic Liquid Property Explorer: An Extensive Library of Task-Specific Solvents," Data, MDPI, vol. 4(2), pages 1-12, June.
    • Handle: RePEc:gam:jdataj:v:4:y:2019:i:2:p:88-:d:242025
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