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Trichloroethylene
79-01-6 | DTXSID0021383

Searched by CAS-RN: Found 1 result for '79-01-6'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C2HCl3

Average Mass: 131.38 g/mol

Monoisotopic Mass: 129.914383 g/mol

Structural Identifiers

IUPAC Name: 1,1,2-Trichloroethene

SMILES: ClC=C(Cl)Cl

InChI String: InChI=1S/C2HCl3/c3-1-2(4)5/h1H

InChIKey: XSTXAVWGXDQKEL-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/DTXSID0021383 (accessed July 19, 2018), Trichloroethylene

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

2.42 (1)

2.38 (5)

-

2.31

2.42

2.26 to 2.57

-

Water Solubility

8.37e-03 (1)

9.78e-03 (4)

-

1.05e-02

8.37e-03

5.93e-03 to 1.21e-02

mol/L

Density

-

1.44 (2)

-

1.44

-

1.40 to 1.47

g/cm^3

Flash Point

-

18.7 (2)

-

18.7

-

12.1 to 25.2

°C

Melting Point

-83.5 (9)

-65.9 (4)

-84.8

-67.7

-85.0 to -72.8

-77.2 to -51.2

°C

Boiling Point

87.0 (6)

87.9 (5)

87.0

86.2

86.7 to 87.2

83.9 to 97.3

°C

Surface Tension

-

31.1 (1)

- - - -

dyn/cm

Thermal Conductivity

-

116 (1)

- - - -

mW/(m*K)

Vapor Pressure

69.0 (1)

77.6 (4)

-

83.4

69.0

40.6 to 103

mmHg

Viscosity

-

6.22e-01 (1)

- - - -

cP

LogKoa: Octanol-Air

2.99 (1)

3.69 (1)

- - - - -

Henry's Law

9.85e-03 (1)

4.14e-03 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.49 (1)

- - - - -

Molar Refractivity

-

25.8 (1)

- - - -

cm^3

Molar Volume

-

89.1 (1)

- - - -

cm^3

Polarizability

-

10.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

2.42 (1)

-

2.42

Predicted

2.38 (5)

2.31

2.26 to 2.57

Experimental

Source

Result

PhysPropNCCT

2.42

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.47

Not Available

Not Available

NICEATM

2.31

Not Available

Available

ACD/Labs Consensus

2.57

Not Available

Not Available

ACD/Labs

2.26

Not Available

Not Available

OPERA

2.29

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

8.37e-03 (1)

-

8.37e-03

Predicted

9.78e-03 (4)

1.05e-02

5.93e-03 to 1.21e-02

Experimental

Source

Result

PhysPropNCCT

8.37e-03 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.93e-03 mol/L

Not Available

Not Available

NICEATM

1.21e-02 mol/L

Not Available

Available

TEST

9.73e-03 mol/L

TEST Report

Not Available

OPERA

1.13e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.44 (2)

1.44

1.40 to 1.47

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.47 g/cm^3

Not Available

Not Available

TEST

1.40 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

18.7 (2)

18.7

12.1 to 25.2

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

12.1 °C

Not Available

Not Available

TEST

25.2 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

-83.5 (9)

-84.8

-85.0 to -72.8

Predicted

-65.9 (4)

-67.7

-77.2 to -51.2

Experimental

Source

Result

NIOSH

-72.8 °C

Jean-Claude Bradley Open Melting Point Dataset

-84.7 °C

Jean-Claude Bradley Open Melting Point Dataset

-85.0 °C

Oxford University Chemical Safety Data (No longer updated)

-85.0 °C

SynQuest

-84.8 °C

SynQuest

-84.8 °C

Alfa Aesar

-85.0 °C

Alfa Aesar

-85.0 °C

PhysPropNCCT

-84.7 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-77.2 °C

Not Available

Not Available

NICEATM

-75.5 °C

Not Available

Available

TEST

-51.2 °C

TEST Report

Not Available

OPERA

-59.8 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

87.0 (6)

87.0

86.7 to 87.2

Predicted

87.9 (5)

86.2

83.9 to 97.3

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

87.0 °C

NIOSH

87.2 °C

Alfa Aesar

87.0 °C

Alfa Aesar

87.0 °C

SynQuest

86.7 °C

PhysPropNCCT

87.2 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

84.8 °C

Not Available

Not Available

NICEATM

86.2 °C

Not Available

Available

ACD/Labs

87.2 °C

Not Available

Not Available

TEST

83.9 °C

TEST Report

Not Available

OPERA

97.3 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

31.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.1 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

116 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

116 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

69.0 (1)

-

69.0

Predicted

77.6 (4)

83.4

40.6 to 103

Experimental

Source

Result

PhysPropNCCT

69.0 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

103 mmHg

Not Available

Available

ACD/Labs

72.4 mmHg

Not Available

Not Available

TEST

40.6 mmHg

TEST Report

Not Available

OPERA

94.4 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

6.22e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

6.22e-01 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental

2.99 (1)

-

-
Predicted

3.69 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

2.99

Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.69

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental

9.85e-03 (1)

-

-
Predicted

4.14e-03 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

9.85e-03 atm-m3/mole

Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.14e-03 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.49

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

25.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

25.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

89.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

89.1 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

10.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

10.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

100 (1)

104 (2)

-

104

100

83.1 to 126

L/kg

Atmos. Hydroxylation Rate

2.36e-12 (1)

2.21e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

6.33 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

3.89e-01 (1)

2.38e-01 (1)

- - - -

days

Bioaccumulation Factor

-

23.7 (1)

- - - - -

Bioconcentration Factor

15.8 (1)

18.4 (5)

-

18.4

15.8

11.8 to 23.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental

100 (1)

-

100

Predicted

104 (2)

104

83.1 to 126

Experimental

Source

Result

PhysPropNCCT

100 L/kg

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

126 L/kg

Not Available

Not Available

OPERA

83.1 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental

2.36e-12 (1)

-

-
Predicted

2.21e-12 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

2.36e-12 cm3/molecule*sec

Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.21e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

6.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.33 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental

3.89e-01 (1)

-

-
Predicted

2.38e-01 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

3.89e-01 days

Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.38e-01 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

23.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

23.7

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental

15.8 (1)

-

15.8

Predicted

18.4 (5)

18.4

11.8 to 23.7

Experimental

Source

Result

PhysPropNCCT

15.8

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

23.7

Not Available

Not Available

EPISUITE

18.4

Not Available

Not Available

NICEATM

11.8

Not Available

Available

TEST

22.8

TEST Report

Not Available

OPERA

15.2

OPERA Model Report

Available

Found 88 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Trichloroethylene
1,1,2-Trichloroethene
Ethene, 1,1,2-trichloro-
79-01-6 Active CAS-RN
TCE
4-01-00-00712 Beilstein Registry Number
Ethene, trichloro-
1,1,2-Trichloroethylene
Acetylene trichloride
Algylen
Anamenth
Chlorilen
Chlorylen
Densinfluat
Ethene, 1,1,2-trichloro-
Ethinyl trichloride
Ethylene trichloride
ETHYLENE, TRICHLORO-
Germalgene
LPS HDX Heavy Duty Degreaser
Narcogen
Narkosoid
Threthylen
Threthylene
Trethylene
TRICHLORAETHYLEN
Trichloran
Trichloren
Trichlorethylen
TRICHLOROETHENE
Triclene
tricloroetileno
Trielene
Trielin
Trieline
Triklone N
Trilene
UN 1710
Westrosol
Benzinol
Blacosolv
Blancosolv
BRN 1736782
Caswell No. 876
Cecolene
1-Chloro-2,2-dichloroethylene
Chlorylea, Chorylen, CirCosolv, Crawhaspol, Dow-Tri, Dukeron, Per-A-Clor, Triad, Trial, TRI-Plus M, Vitran
Circosolv
Crawhaspol
1,1-Dichloro-2-chloroethylene
Dow-tri
Dukeron
EINECS 201-167-4
EPA Pesticide Chemical Code 081202
Fleck-flip
Flock FLIP
Lanadin
Lethurin
NCI-C04546
NSC 389
Perm-A-chlor
Petzinol
RCRA waste number U228
Triasol
Trichloraethylenum
Trichlorethylenum
1,2,2-Trichloroethylene
Tri-clene
Trilene TE-141
Tri-plus
Tri-plus M
Vestrol
Trichlooretheen
Trichloorethyleen, tri
Trichloraethylen, tri
Trichlorethylene, tri
Tricloretene
Tricloroetilene
Trielina
UNII-290YE8AR51 FDA Registry Number
Trichloraethen
trichlor
trichloraethylenum pro narcosi
trichlorethylene
trichloroethylenum
triciene
Trichloroethylene (TCE)
52037-46-4 Deleted CAS-RN
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Toxics Release Inventory


National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

386th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.94e-05

1.51e-03

Ages 12-19

9.16e-06

4.97e-04

Ages 20-65

7.21e-06

5.58e-04

Ages 65+

6.40e-06

5.21e-04

BMI > 30

6.68e-06

5.43e-04

BMI < 30

9.00e-06

8.01e-04

Repro. Age Females

5.39e-06

3.49e-04

Females

3.87e-06

4.00e-04

Males

9.33e-06

7.29e-04

Total

7.27e-06

5.40e-04

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Executive Summary

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