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3,5-Diethylphenol
1197-34-8 | DTXSID80152551

Searched by CAS-RN: Found 1 result for '1197-34-8'.

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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: 3,5-Diethylphenol

SMILES: CCC1=CC(CC)=CC(O)=C1

InChI String: InChI=1S/C10H14O/c1-3-8-5-9(4-2)7-10(11)6-8/h5-7,11H,3-4H2,1-2H3

InChIKey: LPCJHUPMQKSPDC-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/DTXSID80152551 (accessed July 22, 2018), 3,5-Diethylphenol

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

-

3.33 (5)

-

3.33

-

3.13 to 3.59

-

Water Solubility

-

1.59e-02 (4)

-

8.46e-03

-

1.65e-03 to 4.52e-02

mol/L

Density

-

9.97e-01 (2)

-

9.97e-01

-

9.79e-01 to 1.02

g/cm^3

Flash Point

-

109 (2)

-

109

-

103 to 115

°C

Melting Point

-

32.9 (4)

-

28.2

-

27.8 to 47.3

°C

Boiling Point

-

245 (5)

-

247

-

238 to 253

°C

Surface Tension

-

35.0 (2)

-

35.0

-

34.2 to 35.8

dyn/cm

Thermal Conductivity

-

138 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.26e-02 (4)

-

1.11e-02

-

9.13e-03 to 1.92e-02

mmHg

Viscosity

-

6.70 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.45 (1)

- - - - -

Henry's Law

-

6.36e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

47.2 (1)

- - - -

cm^3

Molar Volume

-

153 (1)

- - - -

cm^3

Polarizability

-

18.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.33 (5)

3.33

3.13 to 3.59

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.59

Not Available

Not Available

NICEATM

3.14

Not Available

Available

ACD/Labs Consensus

3.13

Not Available

Not Available

ACD/Labs

3.47

Not Available

Not Available

OPERA

3.33

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.59e-02 (4)

8.46e-03

1.65e-03 to 4.52e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.65e-03 mol/L

Not Available

Not Available

NICEATM

4.52e-02 mol/L

Not Available

Available

OPERA

9.38e-03 mol/L

OPERA Model Report

Available

TEST

7.53e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.97e-01 (2)

9.97e-01

9.79e-01 to 1.02

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.79e-01 g/cm^3

Not Available

Not Available

TEST

1.02 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

109 (2)

109

103 to 115

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

115 °C

Not Available

Not Available

TEST

103 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

32.9 (4)

28.2

27.8 to 47.3

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

47.3 °C

Not Available

Not Available

NICEATM

28.5 °C

Not Available

Available

TEST

27.8 °C

TEST Report

Not Available

OPERA

27.8 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

245 (5)

247

238 to 253

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

248 °C

Not Available

Not Available

NICEATM

247 °C

Not Available

Available

ACD/Labs

253 °C

Not Available

Not Available

TEST

238 °C

TEST Report

Not Available

OPERA

240 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

35.0 (2)

35.0

34.2 to 35.8

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.8 dyn/cm

Not Available

Not Available

TEST

34.2 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

138 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

138 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.26e-02 (4)

1.11e-02

9.13e-03 to 1.92e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.06e-02 mmHg

Not Available

Available

ACD/Labs

1.15e-02 mmHg

Not Available

Not Available

TEST

1.92e-02 mmHg

TEST Report

Not Available

OPERA

9.13e-03 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

6.70 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

6.70 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.45 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.45

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.36e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.36e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.53

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

47.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

153 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

153 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.

-

2870 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.07e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.47 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.05e-02 (1)

- - - -

days

Bioconcentration Factor

-

206 (3)

-

23.4

-

17.3 to 576

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2870 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2870 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

3.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.47 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.05e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.05e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

206 (3)

23.4

17.3 to 576

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

576

Not Available

Available

TEST

17.3

TEST Report

Not Available

OPERA

23.4

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3,5-Diethylphenol
Phenol, 3,5-diethyl-
1197-34-8 Active CAS-RN
EINECS 214-824-5
UNII-3J020II895 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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Executive Summary

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