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Trifluoromethanesulfonic acid
1493-13-6 | DTXSID2044397

Searched by CAS-RN: Found 1 result for '1493-13-6'.

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Intrinsic Properties

Molecular Formula: CHF3O3S

Average Mass: 150.07 g/mol

Monoisotopic Mass: 149.959850 g/mol

Structural Identifiers

IUPAC Name: Trifluoromethanesulfonic acid

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

InChI String: InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)

InChIKey: ITMCEJHCFYSIIV-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/DTXSID2044397 (accessed April 25, 2018), Trifluoromethanesulfonic 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

-

-0.0684 (5)

-

-0.368

-

-0.490 to 4.70e-01

-

Water Solubility

-

1.50 (4)

-

1.15

-

3.73e-01 to 3.32

mol/L

Density

-

1.73 (2)

-

1.73

-

1.59 to 1.88

g/cm^3

Melting Point

-43.7 (7)

49.1 (4)

-40.0

41.2

-66.0 to -40.0

23.9 to 90.2

°C

Boiling Point

199 (6)

175 (5)

162

169

162 to 380

162 to 203

°C

Surface Tension

-

35.7 (1)

- - - -

dyn/cm

Vapor Pressure

0.1 (1)

4.87e-01 (3)

-

1.79e-01

0.1

1.45e-01 to 1.14

mmHg

LogKoa: Octanol-Air

-

3.76 (1)

- - - - -

Henry's Law

-

6.30e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.35 (1)

- - - - -

Molar Refractivity

-

17.4 (1)

- - - -

cm^3

Molar Volume

-

80.0 (1)

- - - -

cm^3

Polarizability

-

6.89 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.0684 (5)

-0.368

-0.490 to 4.70e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.490

Not Available

Not Available

NICEATM

4.70e-01

Not Available

Available

ACD/Labs Consensus

-0.379

Not Available

Not Available

ACD/Labs

-0.368

Not Available

Not Available

OPERA

4.25e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.50 (4)

1.15

3.73e-01 to 3.32

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.32 mol/L

Not Available

Not Available

NICEATM

9.84e-01 mol/L

Not Available

Available

TEST

3.73e-01 mol/L

TEST Report

Not Available

OPERA

3.32 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.73 (2)

1.73

1.59 to 1.88

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.88 g/cm^3

Not Available

Not Available

TEST

1.59 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

-43.7 (7)

-40.0

-66.0 to -40.0

Predicted

49.1 (4)

41.2

23.9 to 90.2

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

-40.0 °C

Oxford University Chemical Safety Data (No longer updated)

-40.0 °C

Biosynth

-66.0 °C

SynQuest

-40.0 °C

SynQuest

-40.0 °C

Alfa Aesar

-40.0 °C

Alfa Aesar

-40.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

23.9 °C

Not Available

Not Available

NICEATM

31.6 °C

Not Available

Available

TEST

50.8 °C

TEST Report

Not Available

OPERA

90.2 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

199 (6)

162

162 to 380

Predicted

175 (5)

169

162 to 203

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

162 °C

Alfa Aesar

162 °C

Alfa Aesar

162 °C

SynQuest

162 °C

Biosynth

380 °C

PhysPropNCCT

166 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

203 °C

Not Available

Not Available

NICEATM

165 °C

Not Available

Available

ACD/Labs

162 °C

Not Available

Not Available

TEST

178 °C

TEST Report

Not Available

OPERA

169 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

35.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental

0.1 (1)

-

0.1

Predicted

4.87e-01 (3)

1.79e-01

1.45e-01 to 1.14

Experimental

Source

Result

PhysPropNCCT

0.1 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.79e-01 mmHg

Not Available

Available

ACD/Labs

1.14 mmHg

Not Available

Not Available

OPERA

1.45e-01 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

6.30e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.30e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.35

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

17.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

80.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

80.0 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

6.89 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

6.89 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

18.6 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.36e-15 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.58 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.77e-02 (1)

- - - -

days

Bioconcentration Factor

-

4.01 (3)

-

4.56

-

2.59 to 4.87

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

18.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

18.6 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.36e-15 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.36e-15 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.58 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.77e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.77e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

4.01 (3)

4.56

2.59 to 4.87

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.56

Not Available

Available

TEST

2.59

TEST Report

Not Available

OPERA

4.87

OPERA Model Report

Available

Found 29 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Trifluoromethanesulfonic acid
Methanesulfonic acid, 1,1,1-trifluoro-
1493-13-6 Active CAS-RN
Methanesulfonic acid, trifluoro-
Acide trifluoromethanesulfonique
acido trifluorometanosulfonico
Fluorad FC 24
Methanesulfonic acid, 1,1,1-trifluoro-
Perfluoromethanesulfonic acid
Triflic acid
Trifluormethansulfonsaeure
trifluoromethanesulphonic acid
Trifluoromethylsulfonic acid
Trimsylate
EINECS 216-087-5
UNII-JE2SY203E8 FDA Registry Number
1,1,1-trifluoromethanesulfonic acid
CF3SO3H
HOTf
TfOH
acide triflique
trifluoromethane sulfonic acid
1071724-18-9 Deleted CAS-RN
1075754-75-4 Deleted CAS-RN
132645-03-5 Deleted CAS-RN
146819-41-2 Deleted CAS-RN
410094-25-6 Deleted CAS-RN
686276-05-1 Deleted CAS-RN
83936-79-2 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

7627th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.05e-08

3.14e-06

Ages 12-19

2.29e-08

2.55e-06

Ages 20-65

1.71e-08

1.59e-06

Ages 65+

1.68e-08

1.88e-06

BMI > 30

1.15e-08

1.71e-06

BMI < 30

2.49e-08

3.18e-06

Repro. Age Females

1.88e-08

1.89e-06

Females

1.92e-08

2.00e-06

Males

1.16e-08

1.63e-06

Total

1.55e-08

2.66e-06

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Executive Summary

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