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Toward a More Holistic Framework for Solvent Selection
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OA
AI
DOI：10.1021/acs.oprd.6b00015.png)
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Abstract
En 中文
An interactive tool has been developed to facilitate solvent selection, allowing consideration of chemical functionality, physical properties, regulatory concerns, and safety/health/environmental (SHE) impact. Appropriate solvents can be identified prior to screening experiments, and less desirable solvents can be replaced in established processes. Once a shortlist has been identified, the data can define experimental programs or else be exported to a molecular properties prediction tool to assess suitability through, e.g., solubility and partitioning.
Keywords:
PROTON CHEMICAL-SHIFTS
KETO-ENOL-TAUTOMERISM
AMBIDENT ANIONS
BC(DEF) PARAMETERS
ORGANIC-SYNTHESIS
CLASSIFICATION
SOLVATION
SCALES
ALKYLATION
CHEMISTRY
Journal
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