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Phenol, 3-methyl(1-methylethyl)-
1321-81-9 | DTXSID5061667

Searched by CAS-RN: Found 1 result for '1321-81-9'.

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Intrinsic Properties

Molecular Formula: C10H14O

Average Mass: 150.221 g/mol

Monoisotopic Mass: 150.104465 g/mol

Structural Identifiers

IUPAC Name: 3-Methyl-2-(propan-2-yl)phenol

SMILES: CC(C)C1=C(C)C=CC=C1O

InChI String: InChI=1S/C10H14O/c1-7(2)10-8(3)5-4-6-9(10)11/h4-7,11H,1-3H3

InChIKey: AZXBHGKSTNMAMK-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/DTXSID5061667 (accessed July 21, 2018), Phenol, 3-methyl(1-methylethyl)-

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

-

3.23 (5)

-

3.28

-

2.97 to 3.52

-

Water Solubility

-

8.68e-03 (4)

-

9.58e-03

-

1.90e-03 to 1.37e-02

mol/L

Density

-

9.79e-01 (2)

-

9.79e-01

-

9.74e-01 to 9.84e-01

g/cm^3

Flash Point

-

98.3 (2)

-

98.3

-

95.2 to 101

°C

Melting Point

-

35.3 (4)

-

37.1

-

28.9 to 38.1

°C

Boiling Point

-

232 (5)

-

231

-

222 to 241

°C

Surface Tension

-

34.5 (2)

-

34.5

-

34.1 to 35.0

dyn/cm

Thermal Conductivity

-

134 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.73e-02 (4)

-

2.65e-02

-

9.09e-03 to 4.71e-02

mmHg

Viscosity

-

8.67 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.59 (1)

- - - - -

Henry's Law

-

7.03e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.52 (1)

- - - - -

Molar Refractivity

-

47.1 (1)

- - - -

cm^3

Molar Volume

-

154 (1)

- - - -

cm^3

Polarizability

-

18.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.23 (5)

3.28

2.97 to 3.52

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.52

Not Available

Not Available

NICEATM

2.97

Not Available

Available

ACD/Labs Consensus

3.08

Not Available

Not Available

ACD/Labs

3.28

Not Available

Not Available

OPERA

3.31

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.68e-03 (4)

9.58e-03

1.90e-03 to 1.37e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.90e-03 mol/L

Not Available

Not Available

NICEATM

1.37e-02 mol/L

Not Available

Available

TEST

1.17e-02 mol/L

TEST Report

Not Available

OPERA

7.46e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.79e-01 (2)

9.79e-01

9.74e-01 to 9.84e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.74e-01 g/cm^3

Not Available

Not Available

TEST

9.84e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

98.3 (2)

98.3

95.2 to 101

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

101 °C

Not Available

Not Available

TEST

95.2 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

35.3 (4)

37.1

28.9 to 38.1

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

38.1 °C

Not Available

Not Available

NICEATM

36.5 °C

Not Available

Available

TEST

28.9 °C

TEST Report

Not Available

OPERA

37.8 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

232 (5)

231

222 to 241

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

237 °C

Not Available

Not Available

NICEATM

241 °C

Not Available

Available

ACD/Labs

229 °C

Not Available

Not Available

TEST

222 °C

TEST Report

Not Available

OPERA

231 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

34.5 (2)

34.5

34.1 to 35.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.0 dyn/cm

Not Available

Not Available

TEST

34.1 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

134 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

134 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.73e-02 (4)

2.65e-02

9.09e-03 to 4.71e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.09e-03 mmHg

Not Available

Available

ACD/Labs

4.71e-02 mmHg

Not Available

Not Available

TEST

1.11e-02 mmHg

TEST Report

Not Available

OPERA

4.19e-02 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

8.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

8.67 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.59

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.03e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.03e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.52

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

47.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

154 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

154 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2540 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.07e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.09 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.83e-02 (1)

- - - -

days

Bioconcentration Factor

-

98.1 (3)

-

27.5

-

23.1 to 244

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2540 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2540 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.07e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.07e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.09 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.83e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.83e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

98.1 (3)

27.5

23.1 to 244

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

244

Not Available

Available

TEST

23.1

TEST Report

Not Available

OPERA

27.5

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Phenol, 3-methyl(1-methylethyl)-
3-Methyl-2-(propan-2-yl)phenol
Phenol, 3-methyl-2-(1-methylethyl)-
1321-81-9 Active CAS-RN
EINECS 215-327-6
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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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