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Chemical Structure| 69371-75-1 Chemical Structure| 69371-75-1

Structure of 69371-75-1

Chemical Structure| 69371-75-1

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Product Citations

Product Citations

Kumar, Ritesh ; Wang, Ke-Hsin ; Amanchukwu, Chibueze ;

Abstract: Electrolyte development for next-generation batteries has largely relied on knowledge-driven trial-and-error. A significant reason for this approach is due to the vast, high-dimensional molecular design space for solvents and molecular mixtures. Popular dimensionality reduction techniques such as principal component analysis (PCA), t-distributed stochastic neighbor embeddings (t-SNE), and uniform manifold approximation and projection (UMAP) can facilitate chemical exploration by projecting this space into low dimensions, yet their applicability in electrolyte discovery remains underexplored. Here, we present a framework to assess the faithfulness of various dimensionality reduction methods in preserving chemically meaningful relationships. Then, we apply this framework to guide electrolyte solvent discovery by searching for electrolyte solvents with high cosine similarity to state-of-the-art systems, followed by formulation refinement using domain knowledge. We then performed experimental validation which revealed different failure modes for different electrolyte selections. We specifically focus on next generation lithium metal batteries (LMBs), and identified a non-fluorinated ether electrolyte solvent that exhibited high Coulombic efficiency (CE). Our findings demonstrate that rational navigation of the electrolyte chemical space, enabled by dimensionality reduction and guided by data, can complement traditional approaches and accelerate the discovery of advanced battery materials.

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Product Details of [ 69371-75-1 ]

CAS No. :69371-75-1
Formula : C4H9ClO3S
M.W : 172.63
SMILES Code : CCOCCS(=O)(Cl)=O
MDL No. :MFCD10032392
InChI Key :UIZKSVKQIJNZNF-UHFFFAOYSA-N
Pubchem ID :22491139

Safety of [ 69371-75-1 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H314
Precautionary Statements:P280-P305+P351+P338-P310
Class:8
UN#:3265
Packing Group:

Application In Synthesis of [ 69371-75-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 69371-75-1 ]
 

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[ 69371-75-1 ]

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