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Merck
CN

939927

1,3-Propanediol cyclic sulfate

≥99.5%, ≤5 μmol/g acid, anhydrous, battery grade

Synonym(s):

1,3,2-Dioxathiane 2,2-dioxide, 1,3,2-dioxathiane-2,2-dione, PCS battery additive, Trimethylene sulfate

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About This Item

Empirical Formula (Hill Notation):
C3H6O4S
CAS Number:
1073-05-8
Molecular Weight:
138.14
UNSPSC Code:
12352100
MDL number:
MFCD00801144
NACRES:
NA.21

Key Documents

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Product Name

1,3-Propanediol cyclic sulfate, ≥99.5%, ≤5 μmol/g acid, anhydrous, battery grade

InChI key

OQYOVYWFXHQYOP-UHFFFAOYSA-N

InChI

1S/C3H6O4S/c4-8(5)6-2-1-3-7-8/h1-3H2

SMILES string

O=S1(=O)OCCCO1

grade

anhydrous
battery grade

assay

≥99.5%

form

powder or crystals

impurities

≤100 ppm H2O
≤5 μmol/g acid

bp

153 °C

mp

58-62 °C (lit.)
59-62 °C

solubility

soluble (H2O: highly soluble(lit.))
soluble (carbonates: soluble(lit.))
soluble (glymes: soluble(lit.))

application(s)

battery manufacturing

Quality Level

100

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Application

1,3-propanediol cyclic sulfate is used as a film-forming additive in battery liquid electrolytes and hybrid liquid-solid electrolytes, at concentrations up to 3%. During battery operation, 1,3-propanediol cyclic sulfate (PCS) is sacrificially reduced on the surface of the anode to form a protective and ionically conductive SEI layer and is sacrificially oxidized on the cathode to form a protective and ionically conductive CEI layer. Recent results show PCS helps form a sulfur-rich layer on graphite, NMC, LiCoO2, and LiMNO electrodes. These layers significantly improve the battery’s cycling performance at high temperatures and inhibits the production of gas.[] Our battery grade PCS meets specifications for high purity, low moisture, and low acid content to facilitate optimal performance of your electrolyte formulation.

General description

1,3-propanediol cyclic sulfate, abbreviated PCS, is a white solid at room temperature. PCS is soluble in water, carbonates, glymes, and many of the polar solvents used in battery liquid electrolytes.

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Danger

Hazard Classifications

Carc. 2 - Eye Dam. 1 - Muta. 2 - Skin Sens. 1B

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

Regulatory Information

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Film-forming mechanism of 1,3-propanediolcyclic sulfate as a bifunctional additive for 4.45 V graphite/LiCoO2 batteries
Wang S, et al.
Journal of Power Sources, 559, 232656-232656 (2023)

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