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Iron, [ethanedioato(2-)-.kappa.O1,.kappa.O2]-
516-03-0 | DTXSID4060159

Searched by CAS-RN: Found 1 result for '516-03-0'.

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Intrinsic Properties

Molecular Formula: C2FeO4

Average Mass: 143.863 g/mol

Monoisotopic Mass: 143.914594 g/mol

Structural Identifiers

IUPAC Name: Iron(2+) ethanedioate

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

InChI String: InChI=1S/C2H2O4.Fe/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2

InChIKey: OWZIYWAUNZMLRT-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/DTXSID4060159 (accessed May 21, 2018), Iron, [ethanedioato(2-)-.kappa.O1,.kappa.O2]-

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

SRS/ChemID matched; SRS trust index 1

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-0.956 (4)

-

-0.931

-

-1.19 to -0.768

-

Water Solubility

-

3.86 (3)

-

4.43

-

1.90 to 5.26

mol/L

Density

-

1.66 (2)

-

1.66

-

1.55 to 1.77

g/cm^3

Flash Point

-

158 (2)

-

158

-

127 to 189

°C

Melting Point

-

121 (3)

-

112

-

110 to 142

°C

Boiling Point

-

275 (4)

-

269

-

197 to 365

°C

Surface Tension

-

57.7 (2)

-

57.7

-

28.1 to 87.4

dyn/cm

Thermal Conductivity

-

171 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

3.38e-03 (4)

-

1.92e-03

-

2.51e-06 to 9.68e-03

mmHg

Viscosity

-

4.20 (1)

- - - -

cP

LogKoa: Octanol-Air

-

6.48 (1)

- - - - -

Henry's Law

-

2.54e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.48 (1)

- - - - -

Molar Refractivity

-

14.4 (1)

- - - -

cm^3

Molar Volume

-

50.8 (1)

- - - -

cm^3

Polarizability

-

5.73 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.956 (4)

-0.931

-1.19 to -0.768

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-0.768

Not Available

Available

ACD/Labs Consensus

-1.01

Not Available

Not Available

ACD/Labs

-1.19

Not Available

Not Available

OPERA

-0.855

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.86 (3)

4.43

1.90 to 5.26

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.26 mol/L

Not Available

Available

OPERA

1.90 mol/L

OPERA Model Report

Available

TEST

4.43 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.66 (2)

1.66

1.55 to 1.77

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.77 g/cm^3

Not Available

Not Available

TEST

1.55 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

158 (2)

158

127 to 189

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

189 °C

Not Available

Not Available

TEST

127 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

121 (3)

112

110 to 142

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

112 °C

Not Available

Available

OPERA

142 °C

OPERA Model Report

Available

TEST

110 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

275 (4)

269

197 to 365

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

219 °C

Not Available

Available

ACD/Labs

365 °C

Not Available

Not Available

OPERA

318 °C

OPERA Model Report

Available

TEST

197 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

57.7 (2)

57.7

28.1 to 87.4

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

87.4 dyn/cm

Not Available

Not Available

TEST

28.1 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

171 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

171 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.38e-03 (4)

1.92e-03

2.51e-06 to 9.68e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.51e-03 mmHg

Not Available

Available

ACD/Labs

2.51e-06 mmHg

Not Available

Not Available

OPERA

3.33e-04 mmHg

OPERA Model Report

Available

TEST

9.68e-03 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

4.20 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

4.20 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.48

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.54e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.54e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.48

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

14.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

14.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

50.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.8 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

5.73 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

5.73 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

8.41 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.48e-13 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

8.38 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.73e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.93 (3)

-

6.81e-01

-

1.72e-01 to 4.93

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

8.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.41 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.48e-13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.48e-13 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

8.38 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.38 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.73e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.73e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.93 (3)

6.81e-01

1.72e-01 to 4.93

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.81e-01

Not Available

Available

OPERA

4.93

OPERA Model Report

Available

TEST

1.72e-01

TEST Report

Not Available

Found 14 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Iron, [ethanedioato(2-)-.kappa.O1,.kappa.O2]-
Iron(2+) ethanedioate
Ethanedioic acid, iron(2+) salt (1:1)
516-03-0 Active CAS-RN
EINECS 208-217-4
Ethanedioic acid, iron(2+) salt (1:1)
Iron(2+) oxalate
Iron oxalate
Iron protoxalate
Oxalic acid, iron(2+) salt (1:1)
UNII-DZP4YV3ICV FDA Registry Number
23693-49-4 Deleted CAS-RN
70763-81-4 Deleted CAS-RN
736126-91-3 Deleted CAS-RN
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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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Executive Summary

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