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1-Bromo-1,1,2,2,3,3-hexafluoropropane
63905-11-3 | DTXSID00213537

Searched by CAS-RN: Found 1 result for '63905-11-3'.

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Intrinsic Properties

Molecular Formula: C3HBrF6

Average Mass: 230.935 g/mol

Monoisotopic Mass: 229.916582 g/mol

Structural Identifiers

IUPAC Name: 1-Bromo-1,1,2,2,3,3-hexafluoropropane

SMILES: FC(F)C(F)(F)C(F)(F)Br

InChI String: InChI=1S/C3HBrF6/c4-3(9,10)2(7,8)1(5)6/h1H

InChIKey: PBGVNGZTQYKNIU-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/DTXSID00213537 (accessed June 21, 2018), 1-Bromo-1,1,2,2,3,3-hexafluoropropane

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

-

2.80 (5)

-

2.85

-

2.60 to 2.96

-

Water Solubility

-

6.72e-04 (4)

-

2.57e-04

-

7.63e-05 to 2.10e-03

mol/L

Density

-

1.79 (2)

-

1.79

-

1.72 to 1.86

g/cm^3

Flash Point

-

1.02 (2)

-

1.02

-

-21.3 to 23.3

°C

Melting Point

-

-89.9 (4)

-

-95.1

-

-97.5 to -71.9

°C

Boiling Point

-

42.0 (5)

-

41.2

-

25.7 to 54.0

°C

Surface Tension

-

19.1 (2)

-

19.1

-

15.9 to 22.3

dyn/cm

Thermal Conductivity

-

70.5 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

306 (4)

-

361

-

49.2 to 455

mmHg

Viscosity

-

6.68e-01 (1)

- - - -

cP

LogKoa: Octanol-Air

-

2.29 (1)

- - - - -

Henry's Law

-

8.12e-02 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.32 (1)

- - - - -

Molar Refractivity

-

24.6 (1)

- - - -

cm^3

Molar Volume

-

124 (1)

- - - -

cm^3

Polarizability

-

9.73 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.80 (5)

2.85

2.60 to 2.96

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.92

Not Available

Not Available

NICEATM

2.96

Not Available

Available

ACD/Labs Consensus

2.68

Not Available

Not Available

ACD/Labs

2.85

Not Available

Not Available

OPERA

2.60

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.72e-04 (4)

2.57e-04

7.63e-05 to 2.10e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.63e-05 mol/L

Not Available

Not Available

NICEATM

2.10e-03 mol/L

Not Available

Available

OPERA

1.42e-04 mol/L

OPERA Model Report

Available

TEST

3.72e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.79 (2)

1.79

1.72 to 1.86

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.86 g/cm^3

Not Available

Not Available

TEST

1.72 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

1.02 (2)

1.02

-21.3 to 23.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

-21.3 °C

Not Available

Not Available

TEST

23.3 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-89.9 (4)

-95.1

-97.5 to -71.9

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-97.5 °C

Not Available

Not Available

NICEATM

-96.4 °C

Not Available

Available

OPERA

-93.8 °C

OPERA Model Report

Available

TEST

-71.9 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

42.0 (5)

41.2

25.7 to 54.0

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

25.7 °C

Not Available

Not Available

NICEATM

51.8 °C

Not Available

Available

ACD/Labs

41.2 °C

Not Available

Not Available

OPERA

37.0 °C

OPERA Model Report

Available

TEST

54.0 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

19.1 (2)

19.1

15.9 to 22.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

15.9 dyn/cm

Not Available

Not Available

TEST

22.3 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

70.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

70.5 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

306 (4)

361

49.2 to 455

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

49.2 mmHg

Not Available

Available

ACD/Labs

422 mmHg

Not Available

Not Available

OPERA

455 mmHg

OPERA Model Report

Available

TEST

300 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

6.68e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

6.68e-01 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

2.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.29

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.12e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.12e-02 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

24.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

24.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

124 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

124 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

9.73 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.73 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

312 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.43e-15 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.68 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.31 (1)

- - - -

days

Bioconcentration Factor

-

30.1 (3)

-

27.2

-

23.1 to 40.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

312 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

312 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.43e-15 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.43e-15 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.68 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.31 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.31 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

30.1 (3)

27.2

23.1 to 40.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

23.1

Not Available

Available

OPERA

40.1

OPERA Model Report

Available

TEST

27.2

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Bromo-1,1,2,2,3,3-hexafluoropropane
Propane, 1-bromo-1,1,2,2,3,3-hexafluoro-
63905-11-3 Active CAS-RN
UNII-504594S72S 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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