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Perfluoropentanoic acid
2706-90-3 | DTXSID6062599

Searched by Approved Name: Found 1 result for 'Perfluorovaleric acid'.

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Intrinsic Properties

Molecular Formula: C5HF9O2

Average Mass: 264.047 g/mol

Monoisotopic Mass: 263.983283 g/mol

Structural Identifiers

IUPAC Name: Nonafluoropentanoic acid

SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI String: InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)

InChIKey: CXZGQIAOTKWCDB-UHFFFAOYSA-N

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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/DTXSID6062599 (accessed April 25, 2018), Perfluoropentanoic acid

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

-

3.64 (5)

-

3.40

-

2.78 to 5.29

-

Water Solubility

-

2.35e-01 (4)

-

2.50e-03

-

2.31e-04 to 9.35e-01

mol/L

Density

-

1.67 (2)

-

1.67

-

1.65 to 1.70

g/cm^3

Flash Point

-

36.2 (2)

-

36.2

-

29.1 to 43.3

°C

Melting Point

-

14.3 (4)

-

12.5

-

6.98 to 25.3

°C

Boiling Point

-

138 (5)

-

143

-

124 to 148

°C

Surface Tension

-

16.1 (2)

-

16.1

-

14.3 to 17.9

dyn/cm

Thermal Conductivity

-

75.5 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

3.54 (4)

-

2.88

-

4.60e-01 to 7.93

mmHg

LogKoa: Octanol-Air

-

3.76 (1)

- - - - -

Henry's Law

-

3.22e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.29 (1)

- - - - -

Molar Refractivity

-

28.1 (1)

- - - -

cm^3

Molar Volume

-

155 (1)

- - - -

cm^3

Polarizability

-

11.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.64 (5)

3.40

2.78 to 5.29

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.40

Not Available

Not Available

NICEATM

2.78

Not Available

Available

ACD/Labs Consensus

3.41

Not Available

Not Available

ACD/Labs

5.29

Not Available

Not Available

OPERA

3.33

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.35e-01 (4)

2.50e-03

2.31e-04 to 9.35e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.31e-04 mol/L

Not Available

Not Available

NICEATM

4.73e-03 mol/L

Not Available

Available

TEST

2.79e-04 mol/L

TEST Report

Not Available

OPERA

9.35e-01 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.67 (2)

1.67

1.65 to 1.70

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.70 g/cm^3

Not Available

Not Available

TEST

1.65 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

36.2 (2)

36.2

29.1 to 43.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.1 °C

Not Available

Not Available

TEST

43.3 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

14.3 (4)

12.5

6.98 to 25.3

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.64 °C

Not Available

Not Available

NICEATM

15.4 °C

Not Available

Available

TEST

25.3 °C

TEST Report

Not Available

OPERA

6.98 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

138 (5)

143

124 to 148

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

145 °C

Not Available

Not Available

NICEATM

132 °C

Not Available

Available

ACD/Labs

124 °C

Not Available

Not Available

TEST

148 °C

TEST Report

Not Available

OPERA

143 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

16.1 (2)

16.1

14.3 to 17.9

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.9 dyn/cm

Not Available

Not Available

TEST

14.3 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

75.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

75.5 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.54 (4)

2.88

4.60e-01 to 7.93

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.60e-01 mmHg

Not Available

Available

ACD/Labs

7.93 mmHg

Not Available

Not Available

TEST

9.23e-01 mmHg

TEST Report

Not Available

OPERA

4.84 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

3.76 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.76

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.22e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.22e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.29

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

28.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

155 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

155 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

11.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

11.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

95.8 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.29e-13 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.47 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.20e-02 (1)

- - - -

days

Bioconcentration Factor

-

29.6 (3)

-

32.5

-

5.48 to 50.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

95.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

95.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.29e-13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.29e-13 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.47 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.20e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.20e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

29.6 (3)

32.5

5.48 to 50.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

32.5

Not Available

Available

TEST

50.7

TEST Report

Not Available

OPERA

5.48

OPERA Model Report

Available

Found 24 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Perfluoropentanoic acid
Nonafluoropentanoic acid
Pentanoic acid, 2,2,3,3,4,4,5,5,5-nonafluoro-
2706-90-3 Active CAS-RN
Perfluorovaleric acid
Nonafluorovaleric Acid
Pentanoic acid, 2,2,3,3,4,4,5,5,5-nonafluoro-
Pentanoic acid, nonafluoro-
2,2,3,3,4,4,5,5,5-Nonafluoropentanoic acid
Nonafluoropentanoic acid
Nonafluorovaleric acid
Acide perfluorovalerique
Perfluorvaleriansaure
acido perfluorovalerico
Nonafluoro-1-pentanoic acid
EC 220-300-7
Perfluoro-n-pentanoic acid
EINECS 220-300-7
NSC 18404
Valeric acid, nonafluoro-
2,2,3,3,4,4,5,5,5-nonafluoropentanoic acid
nonafluoro-1-pentanoic acid
perfluoropentanoic acid
PFPeA
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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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