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Monosodium citrate
18996-35-5 | DTXSID80872904

Searched by Approved Name: Found 1 result for 'Monosodium citrate'.

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Intrinsic Properties

Molecular Formula: C6H7NaO7

Average Mass: 214.105 g/mol

Monoisotopic Mass: 214.008947 g/mol

Structural Identifiers

IUPAC Name: Sodium 3,4-dicarboxy-3-hydroxybutanoate

SMILES: [Na+].OC(=O)CC(O)(CC([O-])=O)C(O)=O

InChI String: InChI=1S/C6H8O7.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+1/p-1

InChIKey: HWPKGOGLCKPRLZ-UHFFFAOYSA-M

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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/DTXSID80872904 (accessed April 26, 2018), Monosodium citrate

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-2.28 (5)

-

-1.66

-

-5.78 to -0.796

-

Water Solubility

-

2.35 (3)

-

2.37

-

1.82 to 2.85

mol/L

Density

-

1.72 (2)

-

1.72

-

1.67 to 1.76

g/cm^3

Flash Point

-

183 (2)

-

183

-

155 to 211

°C

Melting Point

212 (1)

191 (4)

-

172

212

161 to 261

°C

Boiling Point

-

393 (5)

-

353

-

310 to 603

°C

Surface Tension

-

73.1 (2)

-

73.1

-

42.3 to 104

dyn/cm

Vapor Pressure

-

1.43e-05 (4)

-

1.25e-08

-

3.50e-09 to 5.73e-05

mmHg

Viscosity

-

1.37 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.91 (1)

- - - - -

Henry's Law

-

7.43e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

36.0 (1)

- - - -

cm^3

Molar Volume

-

109 (1)

- - - -

cm^3

Polarizability

-

14.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-2.28 (5)

-1.66

-5.78 to -0.796

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-5.78

Not Available

Not Available

NICEATM

-0.796

Not Available

Available

ACD/Labs Consensus

-1.42

Not Available

Not Available

ACD/Labs

-1.72

Not Available

Not Available

OPERA

-1.66

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.35 (3)

2.37

1.82 to 2.85

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.82 mol/L

Not Available

Available

TEST

2.37 mol/L

TEST Report

Not Available

OPERA

2.85 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.72 (2)

1.72

1.67 to 1.76

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.76 g/cm^3

Not Available

Not Available

TEST

1.67 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

183 (2)

183

155 to 211

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

155 °C

Not Available

Not Available

TEST

211 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

212 (1)

-

212

Predicted

191 (4)

172

161 to 261

Experimental

Source

Result

Alfa Aesar

212 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

261 °C

Not Available

Not Available

NICEATM

161 °C

Not Available

Available

TEST

182 °C

TEST Report

Not Available

OPERA

162 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

393 (5)

353

310 to 603

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

603 °C

Not Available

Not Available

NICEATM

353 °C

Not Available

Available

ACD/Labs

310 °C

Not Available

Not Available

TEST

379 °C

TEST Report

Not Available

OPERA

318 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

73.1 (2)

73.1

42.3 to 104

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

104 dyn/cm

Not Available

Not Available

TEST

42.3 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.43e-05 (4)

1.25e-08

3.50e-09 to 5.73e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.54e-08 mmHg

Not Available

Available

ACD/Labs

5.73e-05 mmHg

Not Available

Not Available

TEST

3.50e-09 mmHg

TEST Report

Not Available

OPERA

9.68e-09 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

1.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.37 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.91 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.91

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.43e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.43e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

36.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

109 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

109 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

14.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

14.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

119 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.88e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.09 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.88e-02 (1)

- - - -

days

Bioconcentration Factor

-

1.37 (3)

-

1.84e-01

-

3.46e-02 to 3.89

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

119 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

119 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.88e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.88e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.09 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.88e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.88e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.37 (3)

1.84e-01

3.46e-02 to 3.89

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.84e-01

Not Available

Available

TEST

3.46e-02

TEST Report

Not Available

OPERA

3.89

OPERA Model Report

Available

Found 16 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Monosodium citrate
Sodium 3,4-dicarboxy-3-hydroxybutanoate
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, sodium salt (1:1)
18996-35-5 Active CAS-RN
1,​2,​3-​Propanetricarboxylic acid, 2-​hydroxy-​, sodium salt (1:1)
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, monosodium salt
Citric acid, monosodium salt
Sodium citrate (NaC6H7O7)
Citrofluyl
E 331i
Monosodium dihydrogen citrate
Sodium dihydrogen citrate
PROPANE-1,2,3-TRICARBOXYLATE, 2-HYDROXY-, MONOSODIUM
E 331 (i)
920537-27-5 Deleted CAS-RN
1189691-15-3 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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