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1,4-Dichloro-2,5-dimethylbenzene
1124-05-6 | DTXSID5044780

Searched by CAS-RN: Found 1 result for '1124-05-6'.

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Intrinsic Properties

Molecular Formula: C8H8Cl2

Average Mass: 175.05 g/mol

Monoisotopic Mass: 174.000306 g/mol

Structural Identifiers

IUPAC Name: 1,4-Dichloro-2,5-dimethylbenzene

SMILES: CC1=CC(Cl)=C(C)C=C1Cl

InChI String: InChI=1S/C8H8Cl2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3

InChIKey: UTGSRNVBAFCOEU-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/DTXSID5044780 (accessed April 25, 2018), 1,4-Dichloro-2,5-dimethylbenzene

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

-

4.21 (5)

-

4.26

-

3.85 to 4.40

-

Water Solubility

-

4.75e-05 (4)

-

4.17e-05

-

1.70e-05 to 8.97e-05

mol/L

Density

-

1.19 (2)

-

1.19

-

1.19 to 1.20

g/cm^3

Flash Point

-

83.8 (2)

-

83.8

-

81.5 to 86.1

°C

Melting Point

69.6 (10)

46.4 (4)

69.3

53.1

68.0 to 71.0

21.2 to 58.1

°C

Boiling Point

222 (3)

220 (5)

222

219

222

215 to 229

°C

Surface Tension

-

34.3 (2)

-

34.3

-

33.7 to 34.8

dyn/cm

Thermal Conductivity

-

118 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.99e-01 (4)

-

1.46e-01

-

8.34e-02 to 4.20e-01

mmHg

Viscosity

-

1.81 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.28 (1)

- - - - -

Henry's Law

-

1.80e-03 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.54 (1)

- - - - -

Molar Refractivity

-

45.7 (1)

- - - -

cm^3

Molar Volume

-

146 (1)

- - - -

cm^3

Polarizability

-

18.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.21 (5)

4.26

3.85 to 4.40

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.38

Not Available

Not Available

NICEATM

4.17

Not Available

Available

ACD/Labs Consensus

4.40

Not Available

Not Available

ACD/Labs

4.26

Not Available

Not Available

OPERA

3.85

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.75e-05 (4)

4.17e-05

1.70e-05 to 8.97e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.08e-05 mol/L

Not Available

Not Available

NICEATM

1.70e-05 mol/L

Not Available

Available

TEST

8.97e-05 mol/L

TEST Report

Not Available

OPERA

2.26e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.19 (2)

1.19

1.19 to 1.20

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.20 g/cm^3

Not Available

Not Available

TEST

1.19 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

83.8 (2)

83.8

81.5 to 86.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

86.1 °C

Not Available

Not Available

TEST

81.5 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

69.6 (10)

69.3

68.0 to 71.0

Predicted

46.4 (4)

53.1

21.2 to 58.1

Boiling Point

Average

Median

Range

Experimental

222 (3)

222

222

Predicted

220 (5)

219

215 to 229

Experimental

Source

Result

Alfa Aesar

222 °C

Alfa Aesar

222 °C

PhysPropNCCT

222 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

215 °C

Not Available

Not Available

NICEATM

219 °C

Not Available

Available

ACD/Labs

222 °C

Not Available

Not Available

TEST

215 °C

TEST Report

Not Available

OPERA

229 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

34.3 (2)

34.3

33.7 to 34.8

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.8 dyn/cm

Not Available

Not Available

TEST

33.7 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

118 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

118 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.99e-01 (4)

1.46e-01

8.34e-02 to 4.20e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.38e-01 mmHg

Not Available

Available

ACD/Labs

1.53e-01 mmHg

Not Available

Not Available

TEST

8.34e-02 mmHg

TEST Report

Not Available

OPERA

4.20e-01 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

1.81 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.81 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.28 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.28

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.80e-03 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.80e-03 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

45.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

146 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

146 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

514 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.27e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

9.58 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

17.7 (1)

- - - -

days

Bioconcentration Factor

-

1220 (3)

-

1230

-

870 to 1560

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

514 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

514 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.27e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.27e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

9.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.58 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

17.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

17.7 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1220 (3)

1230

870 to 1560

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

870

Not Available

Available

TEST

1230

TEST Report

Not Available

OPERA

1560

OPERA Model Report

Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,4-Dichloro-2,5-dimethylbenzene
Benzene, 1,4-dichloro-2,5-dimethyl-
1124-05-6 Active CAS-RN
Benzene, 1,4-dichloro-2,5-dimethyl-
2,5-Dichloro-p-xylene
2,5-Dichloro-1,4-dimethylbenzene
EINECS 214-387-0
NSC 61999
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

5000th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.78e-07

1.35e-05

Ages 12-19

1.12e-07

1.03e-05

Ages 20-65

1.14e-07

8.96e-06

Ages 65+

9.43e-08

1.02e-05

BMI > 30

9.69e-08

7.96e-06

BMI < 30

1.39e-07

9.44e-06

Repro. Age Females

1.13e-07

9.73e-06

Females

1.21e-07

9.36e-06

Males

1.10e-07

8.14e-06

Total

1.30e-07

1.00e-05

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Executive Summary

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