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TCA-calcium [ISO]
21348-16-3 | DTXSID50175616

Searched by CAS-RN: Found 1 result for '21348-16-3'.

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Intrinsic Properties

Molecular Formula: C4CaCl6O4

Average Mass: 364.82 g/mol

Monoisotopic Mass: 361.755366 g/mol

Structural Identifiers

IUPAC Name: Calcium bis(trichloroacetate)

SMILES: [Ca++].[O-]C(=O)C(Cl)(Cl)Cl.[O-]C(=O)C(Cl)(Cl)Cl

InChI String: InChI=1S/2C2HCl3O2.Ca/c2*3-2(4,5)1(6)7;/h2*(H,6,7);/q;;+2/p-2

InChIKey: PAFYVDNYOJAWDX-UHFFFAOYSA-L

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID50175616 (accessed April 22, 2018), TCA-calcium [ISO]

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

1.67 (1)

- - - - -

Flash Point

-

66.3 (1)

- - - -

°C

Boiling Point

-

196 (1)

- - - -

°C

Vapor Pressure

-

0.17 (1)

- - - -

mmHg

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.67

Not Available

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

66.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

66.3 °C

Not Available

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

196 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

196 °C

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

0.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

0.17 mmHg

Not Available

Not Available

No Environmental Fate/Transport Properties Found.

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
TCA-calcium [ISO]
Calcium bis(trichloroacetate)
Acetic acid, 2,2,2-trichloro-, calcium salt (2:1)
21348-16-3 Active CAS-RN
EINECS 244-339-4
TCA-calcium
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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PubChem Articles

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PubChem Patents

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Executive Summary

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