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Benzene, 1,2-dimethyl-4-(1-phenylethyl)-
6196-95-8 | DTXSID8027616

Searched by Approved Name: Found 1 result for 'Benzene, 1,2-dimethyl-4-(1-phenylethyl)-'.

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Intrinsic Properties

Molecular Formula: C16H18

Average Mass: 210.32 g/mol

Monoisotopic Mass: 210.140851 g/mol

Structural Identifiers

IUPAC Name: 1,2-Dimethyl-4-(1-phenylethyl)benzene

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

InChI String: InChI=1S/C16H18/c1-12-9-10-16(11-13(12)2)14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3

InChIKey: FLWSNJAEMMOZJG-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/DTXSID8027616 (accessed April 22, 2018), Benzene, 1,2-dimethyl-4-(1-phenylethyl)-

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

-

5.25 (5)

-

5.24

-

5.15 to 5.48

-

Water Solubility

-

4.51e-06 (4)

-

4.03e-06

-

1.08e-06 to 8.91e-06

mol/L

Density

-

9.53e-01 (2)

-

9.53e-01

-

9.44e-01 to 9.62e-01

g/cm^3

Flash Point

-

136 (2)

-

136

-

129 to 143

°C

Melting Point

-

33.1 (4)

-

28.6

-

12.8 to 62.4

°C

Boiling Point

-

292 (5)

-

297

-

255 to 306

°C

Surface Tension

-

34.9 (2)

-

34.9

-

34.8 to 35.1

dyn/cm

Thermal Conductivity

-

127 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.56e-03 (4)

-

9.15e-04

-

6.05e-05 to 4.37e-03

mmHg

Viscosity

-

11.9 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.50 (1)

- - - - -

Henry's Law

-

3.53e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

69.9 (1)

- - - -

cm^3

Molar Volume

-

219 (1)

- - - -

cm^3

Polarizability

-

27.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.25 (5)

5.24

5.15 to 5.48

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.24

Not Available

Not Available

NICEATM

5.15

Not Available

Available

ACD/Labs Consensus

5.16

Not Available

Not Available

ACD/Labs

5.48

Not Available

Not Available

OPERA

5.25

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.51e-06 (4)

4.03e-06

1.08e-06 to 8.91e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.11e-06 mol/L

Not Available

Not Available

NICEATM

1.08e-06 mol/L

Not Available

Available

TEST

8.91e-06 mol/L

TEST Report

Not Available

OPERA

1.94e-06 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.53e-01 (2)

9.53e-01

9.44e-01 to 9.62e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.62e-01 g/cm^3

Not Available

Not Available

TEST

9.44e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

136 (2)

136

129 to 143

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

143 °C

Not Available

Not Available

TEST

129 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

33.1 (4)

28.6

12.8 to 62.4

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

62.4 °C

Not Available

Not Available

NICEATM

22.0 °C

Not Available

Available

TEST

35.2 °C

TEST Report

Not Available

OPERA

12.8 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

292 (5)

297

255 to 306

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

306 °C

Not Available

Not Available

NICEATM

255 °C

Not Available

Available

ACD/Labs

306 °C

Not Available

Not Available

TEST

296 °C

TEST Report

Not Available

OPERA

297 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

34.9 (2)

34.9

34.8 to 35.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.1 dyn/cm

Not Available

Not Available

TEST

34.8 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

127 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

127 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.56e-03 (4)

9.15e-04

6.05e-05 to 4.37e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.05e-05 mmHg

Not Available

Available

ACD/Labs

1.40e-03 mmHg

Not Available

Not Available

TEST

4.30e-04 mmHg

TEST Report

Not Available

OPERA

4.37e-03 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

11.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

11.9 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.50

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.53e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.53e-04 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

69.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

69.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

219 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

219 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

27.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

27.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1130 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.14e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

7.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.37 (1)

- - - -

days

Bioconcentration Factor

-

1330 (3)

-

920

-

774 to 2310

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1130 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1130 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.14e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.14e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

7.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.37 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1330 (3)

920

774 to 2310

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2310

Not Available

Available

TEST

920

TEST Report

Not Available

OPERA

774

OPERA Model Report

Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzene, 1,2-dimethyl-4-(1-phenylethyl)-
1,2-Dimethyl-4-(1-phenylethyl)benzene
6196-95-8 Active CAS-RN
1-(3,4-Dimethylphenyl)-1-phenylethane
EINECS 228-249-2
Phenyl xylyl ethane
1-Phenyl-1-(3,4-dimethylphenyl)ethane
76090-67-0 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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