COSMOquick: A Novel Interface for Fast σ-Profile Composition and Its Application to COSMO-RS Solvent Screening Using Multiple Reference Solvents

Autor:	Christoph Loschen, Andreas Klamt
Rok vydání:	2012
Předmět:	Solvent COSMO-RS Speedup Chemistry Interface (Java) General Chemical Engineering Organic chemistry General Chemistry Composition (combinatorics) Solubility Biological system Industrial and Manufacturing Engineering Reliability (statistics)
Zdroj:	Industrial & Engineering Chemistry Research. 51:14303-14308
ISSN:	1520-5045 0888-5885
DOI:	10.1021/ie3023675
Popis:	We present a novel, simpler to use modification of the standard COSMO-RS solubility prediction scheme which in addition can achieve higher accuracy by the usage of multiple experimental reference solubilities. When only one reference solvent is used, the approach reduces to the original COSMO-RS-based solubility prediction. Considerable speedup and simplification compared to the original COSMO-RS arises from the usage of approximate σ-profiles generated from a database of COSMO-files from 65000 diverse molecules. This method enables fast and accurate solvent screening. Solubility predictions using the novel approach on pure solvents perform favorably when compared to NRTL-SAC calculations. The new method is accessible via a graphical user-interface (COSMOquick) and combines the reliability and broad applicability of COSMO-RS theory with some practical advantages of more empirical solubility models.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::418389d65fbbdbd37eedc5af7b6df3f1 https://doi.org/10.1021/ie3023675 Zobrazit plný text záznamu