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Perfluorobutanesulfonic acid
375-73-5 | DTXSID5030030

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

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Wikipedia
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Intrinsic Properties

Molecular Formula: C4HF9O3S

Average Mass: 300.09 g/mol

Monoisotopic Mass: 299.950269 g/mol

Structural Identifiers

IUPAC Name: Nonafluorobutane-1-sulfonic acid

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

InChI String: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)

InChIKey: JGTNAGYHADQMCM-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/DTXSID5030030 (accessed July 22, 2018), Perfluorobutanesulfonic 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

-

2.46 (5)

-

2.41

-

1.15 to 3.68

-

Water Solubility

-

3.59e-01 (4)

-

7.64e-03

-

3.57e-04 to 1.42

mol/L

Density

-

1.83 (2)

-

1.83

-

1.81 to 1.85

g/cm^3

Melting Point

-

46.6 (4)

-

47.7

-

20.4 to 70.4

°C

Boiling Point

113 (4)

210 (4)

80.0

211

80.0 to 211

205 to 214

°C

Surface Tension

-

23.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.38e-01 (3)

-

2.08e-01

-

3.42e-03 to 5.04e-01

mmHg

LogKoa: Octanol-Air

-

4.16 (1)

- - - - -

Henry's Law

-

3.04e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.32 (1)

- - - - -

Molar Refractivity

-

32.0 (1)

- - - -

cm^3

Molar Volume

-

162 (1)

- - - -

cm^3

Polarizability

-

12.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.46 (5)

2.41

1.15 to 3.68

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.41

Not Available

Not Available

NICEATM

1.15

Not Available

Available

ACD/Labs Consensus

1.94

Not Available

Not Available

ACD/Labs

3.68

Not Available

Not Available

OPERA

3.10

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.59e-01 (4)

7.64e-03

3.57e-04 to 1.42

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.57e-04 mol/L

Not Available

Not Available

NICEATM

1.25e-02 mol/L

Not Available

Available

TEST

2.79e-03 mol/L

TEST Report

Not Available

OPERA

1.42 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.83 (2)

1.83

1.81 to 1.85

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.85 g/cm^3

Not Available

Not Available

TEST

1.81 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

46.6 (4)

47.7

20.4 to 70.4

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

36.9 °C

Not Available

Not Available

NICEATM

58.6 °C

Not Available

Available

TEST

20.4 °C

TEST Report

Not Available

OPERA

70.4 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

113 (4)

80.0

80.0 to 211

Predicted

210 (4)

211

205 to 214

Experimental

Source

Result

SynQuest

80.0 °C

Matrix Scientific

80.0 °C

Matrix Scientific

80.0 °C

PhysPropNCCT

211 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

214 °C

Not Available

Not Available

NICEATM

210 °C

Not Available

Available

TEST

205 °C

TEST Report

Not Available

OPERA

212 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

23.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.38e-01 (3)

2.08e-01

3.42e-03 to 5.04e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.42e-03 mmHg

Not Available

Available

OPERA

5.04e-01 mmHg

OPERA Model Report

Available

TEST

2.08e-01 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.16 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.16

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.04e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.04e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.32

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

32.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

162 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

162 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

12.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

12.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

288 (2)

-

288

-

85.5 to 491

L/kg

Atmos. Hydroxylation Rate

-

2.22e-15 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.46 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.23e-02 (1)

- - - -

days

Bioaccumulation Factor

-

7.32 (1)

- - - - -

Bioconcentration Factor

-

36.3 (5)

-

7.32

-

3.16 to 156

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

288 (2)

288

85.5 to 491

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

85.5 L/kg

Not Available

Not Available

OPERA

491 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.22e-15 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.22e-15 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.46 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.46 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.23e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.23e-02 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

7.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.32

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

36.3 (5)

7.32

3.16 to 156

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.32

Not Available

Not Available

EPISUITE

3.16

Not Available

Not Available

NICEATM

8.19

Not Available

Available

TEST

156

TEST Report

Not Available

OPERA

6.30

OPERA Model Report

Available

Found 18 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Perfluorobutanesulfonic acid
Nonafluorobutane-1-sulfonic acid
1-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-
375-73-5 Active CAS-RN
1-​Butanesulfonic acid, 1,​1,​2,​2,​3,​3,​4,​4,​4-​nonafluoro-
1-Butanesulfonic acid, nonafluoro-
Eftop FBSA
PFBS
1-Perfluorobutanesulfonic acid
EINECS 206-793-1
1,1,2,2,3,3,4,4,4-Nonafluoro-1-butanesulfonic acid
Perfluorobutanesulfonic acid
FC-98
nonafluoro-1-butanesulfonic acid
nonafluorobutanesulfonic acid
perfluorobutane-1-sulfonic acid
59933-66-3 Deleted CAS-RN
749861-23-2 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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