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Borane, tributyl-
122-56-5 | DTXSID9059543

Searched by CAS-RN: Found 1 result for '122-56-5'.

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Intrinsic Properties

Molecular Formula: C12H27B

Average Mass: 182.16 g/mol

Monoisotopic Mass: 182.220581 g/mol

Structural Identifiers

IUPAC Name: Tributylborane

SMILES: CCCCB(CCCC)CCCC

InChI String: InChI=1S/C12H27B/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3

InChIKey: CMHHITPYCHHOGT-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/DTXSID9059543 (accessed April 22, 2018), Borane, tributyl-

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

5.20 (5)

-

4.88

-

4.55 to 6.29

-

Water Solubility

-

8.33e-05 (3)

-

1.25e-06

-

9.26e-07 to 2.48e-04

mol/L

Density

-

7.33e-01 (1)

- - - -

g/cm^3

Flash Point

-

94.9 (1)

- - - -

°C

Melting Point

-

-60.6 (3)

-

-68.8

-

-86.0 to -26.8

°C

Boiling Point

209 (1)

208 (4)

-

208

209

205 to 211

°C

Surface Tension

-

23.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.73e-01 (3)

-

1.18e-01

-

1.00e-01 to 0.3

mmHg

LogKoa: Octanol-Air

-

5.31 (1)

- - - - -

Henry's Law

-

4.63e-01 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.41 (1)

- - - - -

Molar Refractivity

-

61.1 (1)

- - - -

cm^3

Molar Volume

-

249 (1)

- - - -

cm^3

Polarizability

-

24.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.20 (5)

4.88

4.55 to 6.29

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.29

Not Available

Not Available

NICEATM

4.55

Not Available

Available

ACD/Labs Consensus

4.75

Not Available

Not Available

ACD/Labs

4.88

Not Available

Not Available

OPERA

5.51

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.33e-05 (3)

1.25e-06

9.26e-07 to 2.48e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.25e-06 mol/L

Not Available

Not Available

NICEATM

2.48e-04 mol/L

Not Available

Available

OPERA

9.26e-07 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

7.33e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

7.33e-01 g/cm^3

Not Available

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

94.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

94.9 °C

Not Available

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-60.6 (3)

-68.8

-86.0 to -26.8

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-26.8 °C

Not Available

Not Available

NICEATM

-68.8 °C

Not Available

Available

OPERA

-86.0 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

209 (1)

-

209

Predicted

208 (4)

208

205 to 211

Experimental

Source

Result

PhysPropNCCT

209 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

205 °C

Not Available

Not Available

NICEATM

208 °C

Not Available

Available

ACD/Labs

209 °C

Not Available

Not Available

OPERA

211 °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

1.73e-01 (3)

1.18e-01

1.00e-01 to 0.3

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.00e-01 mmHg

Not Available

Available

ACD/Labs

0.3 mmHg

Not Available

Not Available

OPERA

1.18e-01 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.31 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.31

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.63e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.63e-01 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.41

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

61.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

61.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

249 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

249 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

24.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

24.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2350 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.32e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

16.6 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.63 (1)

- - - -

days

Bioconcentration Factor

-

559 (2)

-

559

-

409 to 710

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2350 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2350 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.32e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.32e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

16.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

16.6 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.63 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

559 (2)

559

409 to 710

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

409

Not Available

Available

OPERA

710

OPERA Model Report

Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Borane, tributyl-
Tributylborane
122-56-5 Active CAS-RN
BRN 1738107
EINECS 204-554-6
Tri-n-butyl borane
Tributylborine
31259-85-5 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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