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4-Ethylphenol
123-07-9 | DTXSID4021977

Searched by CAS-RN: Found 1 result for '123-07-9'.

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Intrinsic Properties

Molecular Formula: C8H10O

Average Mass: 122.167 g/mol

Monoisotopic Mass: 122.073165 g/mol

Structural Identifiers

IUPAC Name: 4-Ethylphenol

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

InChI String: InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3

InChIKey: HXDOZKJGKXYMEW-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/DTXSID4021977 (accessed April 22, 2018), 4-Ethylphenol

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

2.58 (1)

2.47 (5)

-

2.47

2.58

2.28 to 2.59

-

Water Solubility

3.35e-02 (1)

4.19e-02 (4)

-

4.68e-02

3.35e-02

1.92e-02 to 5.46e-02

mol/L

Density

-

1.02 (2)

-

1.02

-

1.01 to 1.03

g/cm^3

Flash Point

-

98.0 (2)

-

98.0

-

95.4 to 101

°C

Melting Point

43.6 (10)

26.8 (4)

43.3

26.8

41.0 to 47.0

19.8 to 34.0

°C

Boiling Point

218 (5)

216 (5)

219

215

218 to 219

211 to 220

°C

Surface Tension

-

36.8 (2)

-

36.8

-

36.0 to 37.6

dyn/cm

Thermal Conductivity

-

144 (1)

- - - -

mW/(m*K)

Vapor Pressure

3.72e-02 (1)

6.53e-02 (4)

-

6.31e-02

3.72e-02

5.23e-02 to 8.28e-02

mmHg

Viscosity

-

5.75 (1)

- - - -

cP

LogKoa: Octanol-Air

-

6.09 (1)

- - - - -

Henry's Law

7.73e-07 (1)

5.42e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.54 (1)

- - - - -

Molar Refractivity

-

37.7 (1)

- - - -

cm^3

Molar Volume

-

121 (1)

- - - -

cm^3

Polarizability

-

14.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

2.58 (1)

-

2.58

Predicted

2.47 (5)

2.47

2.28 to 2.59

Experimental

Source

Result

PhysPropNCCT

2.58

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.55

Not Available

Not Available

NICEATM

2.28

Not Available

Available

ACD/Labs Consensus

2.59

Not Available

Not Available

ACD/Labs

2.47

Not Available

Not Available

OPERA

2.46

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

3.35e-02 (1)

-

3.35e-02

Predicted

4.19e-02 (4)

4.68e-02

1.92e-02 to 5.46e-02

Experimental

Source

Result

PhysPropNCCT

3.35e-02 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.92e-02 mol/L

Not Available

Not Available

NICEATM

5.46e-02 mol/L

Not Available

Available

TEST

4.79e-02 mol/L

TEST Report

Not Available

OPERA

4.58e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.02 (2)

1.02

1.01 to 1.03

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.01 g/cm^3

Not Available

Not Available

TEST

1.03 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

98.0 (2)

98.0

95.4 to 101

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

101 °C

Not Available

Not Available

TEST

95.4 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

43.6 (10)

43.3

41.0 to 47.0

Predicted

26.8 (4)

26.8

19.8 to 34.0

Boiling Point

Average

Median

Range

Experimental

218 (5)

219

218 to 219

Predicted

216 (5)

215

211 to 220

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

218 °C

Alfa Aesar

219 °C

Alfa Aesar

219 °C

Food and Agriculture Organization of the United Nations

219 °C

PhysPropNCCT

218 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

211 °C

Not Available

Not Available

NICEATM

220 °C

Not Available

Available

ACD/Labs

219 °C

Not Available

Not Available

TEST

215 °C

TEST Report

Not Available

OPERA

214 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

36.8 (2)

36.8

36.0 to 37.6

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.6 dyn/cm

Not Available

Not Available

TEST

36.0 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

144 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

144 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

3.72e-02 (1)

-

3.72e-02

Predicted

6.53e-02 (4)

6.31e-02

5.23e-02 to 8.28e-02

Experimental

Source

Result

PhysPropNCCT

3.72e-02 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.92e-02 mmHg

Not Available

Available

ACD/Labs

8.28e-02 mmHg

Not Available

Not Available

TEST

5.70e-02 mmHg

TEST Report

Not Available

OPERA

5.23e-02 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

5.75 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

5.75 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.09

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental

7.73e-07 (1)

-

-
Predicted

5.42e-07 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

7.73e-07 atm-m3/mole

Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.42e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.54

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

37.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

121 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

121 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

14.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

14.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

322 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.40e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.57 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.27e-01 (1)

- - - -

days

Bioconcentration Factor

-

13.5 (3)

-

12.4

-

12.3 to 15.8

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

322 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

322 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.40e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.40e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.57 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.27e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.27e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

13.5 (3)

12.4

12.3 to 15.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

12.4

Not Available

Available

TEST

12.3

TEST Report

Not Available

OPERA

15.8

OPERA Model Report

Available

Found 23 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Ethylphenol
Phenol, 4-ethyl-
123-07-9 Active CAS-RN
4-06-00-03020 Beilstein Registry Number
Phenol, 4-ethyl-
(4-Hydroxyphenyl)ethane
(p-Hydroxyphenyl)ethane
1-Ethyl-4-hydroxybenzene
4-etilfenol
NSC 62012
p-Ethylphenol
Phenol, p-ethyl-
p-Hydroxyethylbenzene
BRN 1363317
EINECS 204-598-6
FEMA No. 3156
1-Hydroxy-4-ethylbenzene
4-Hydroxyethylbenzene
Hydroxyphenylethane, p-
4-Hydroxyphenylethane
para-Ethylphenol
UNII-AGG7E6G0ZC FDA Registry Number
1326305-80-9 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

504th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

7.09e-06

6.30e-04

Ages 12-19

3.89e-06

2.22e-04

Ages 20-65

2.89e-06

3.11e-04

Ages 65+

2.03e-06

1.83e-04

BMI > 30

2.19e-06

1.41e-04

BMI < 30

3.61e-06

3.79e-04

Repro. Age Females

2.75e-06

2.05e-04

Females

2.71e-06

1.82e-04

Males

4.26e-06

3.84e-04

Total

3.19e-06

2.36e-04

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