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Potassium ethylparaben
36457-19-9 | DTXSID50189970

Searched by CAS-RN: Found 1 result for '36457-19-9'.

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Intrinsic Properties

Molecular Formula: C9H9KO3

Average Mass: 204.266 g/mol

Monoisotopic Mass: 204.018876 g/mol

Structural Identifiers

IUPAC Name: Potassium 4-(ethoxycarbonyl)phenolate

SMILES: [K+].CCOC(=O)C1=CC=C([O-])C=C1

InChI String: InChI=1S/C9H10O3.K/c1-2-12-9(11)7-3-5-8(10)6-4-7;/h3-6,10H,2H2,1H3;/q;+1/p-1

InChIKey: HFTYFFXNUVBSII-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/DTXSID50189970 (accessed July 22, 2018), Potassium ethylparaben

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

-

1.68 (5)

-

2.16

-

-0.850 to 2.53

-

Water Solubility

-

2.83e-01 (4)

-

2.37e-02

-

5.85e-03 to 1.08

mol/L

Density

-

1.17 (1)

- - - -

g/cm^3

Flash Point

-

115 (2)

-

115

-

111 to 120

°C

Melting Point

-

120 (4)

-

98.9

-

69.1 to 213

°C

Boiling Point

-

329 (5)

-

293

-

269 to 500

°C

Surface Tension

-

38.0 (1)

- - - -

dyn/cm

Thermal Conductivity

-

145 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

5.14e-03 (4)

-

3.75e-03

-

1.90e-04 to 1.29e-02

mmHg

Viscosity

-

7.67 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.71 (1)

- - - - -

Henry's Law

-

5.92e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.68 (5)

2.16

-0.850 to 2.53

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.850

Not Available

Not Available

NICEATM

2.14

Not Available

Available

ACD/Labs Consensus

2.53

Not Available

Not Available

ACD/Labs

2.40

Not Available

Not Available

OPERA

2.16

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.83e-01 (4)

2.37e-02

5.85e-03 to 1.08

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.08 mol/L

Not Available

Not Available

NICEATM

4.00e-02 mol/L

Not Available

Available

OPERA

5.85e-03 mol/L

OPERA Model Report

Available

TEST

7.40e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.17 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

115 (2)

115

111 to 120

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

120 °C

Not Available

Not Available

TEST

111 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

120 (4)

98.9

69.1 to 213

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

213 °C

Not Available

Not Available

NICEATM

99.3 °C

Not Available

Available

OPERA

98.5 °C

OPERA Model Report

Available

TEST

69.1 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

329 (5)

293

269 to 500

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

500 °C

Not Available

Not Available

NICEATM

293 °C

Not Available

Available

ACD/Labs

297 °C

Not Available

Not Available

OPERA

283 °C

OPERA Model Report

Available

TEST

269 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

38.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

38.0 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

145 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

145 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.14e-03 (4)

3.75e-03

1.90e-04 to 1.29e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.29e-02 mmHg

Not Available

Available

ACD/Labs

7.59e-04 mmHg

Not Available

Not Available

OPERA

1.90e-04 mmHg

OPERA Model Report

Available

TEST

6.75e-03 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

7.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.67 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.71

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.92e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.92e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

160 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.06e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.52 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.14e-01 (1)

- - - -

days

Bioconcentration Factor

-

16.0 (3)

-

5.73

-

5.03 to 37.4

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

160 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

160 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.06e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.06e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.52 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.14e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.14e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

16.0 (3)

5.73

5.03 to 37.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

37.4

Not Available

Available

OPERA

5.03

OPERA Model Report

Available

TEST

5.73

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Potassium ethylparaben
Potassium 4-(ethoxycarbonyl)phenolate
Benzoic acid, 4-hydroxy-, ethyl ester, potassium salt (1:1)
36457-19-9 Active CAS-RN
EINECS 253-048-1
UNII-528JBB2994 FDA Registry Number
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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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