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1,2,4-Trinitrobenzene
610-31-1 | DTXSID00209854

Searched by CAS-RN: Found 1 result for '610-31-1'.

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Intrinsic Properties

Molecular Formula: C6H3N3O6

Average Mass: 213.105 g/mol

Monoisotopic Mass: 213.002185 g/mol

Structural Identifiers

IUPAC Name: 1,2,4-Trinitrobenzene

SMILES: [O-][N+](=O)C1=CC(=C(C=C1)[N+]([O-])=O)[N+]([O-])=O

InChI String: InChI=1S/C6H3N3O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H

InChIKey: OJJRABFYHOHGGU-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/DTXSID00209854 (accessed April 22, 2018), 1,2,4-Trinitrobenzene

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

-

1.43 (5)

-

1.45

-

1.19 to 1.60

-

Water Solubility

-

2.72e-03 (4)

-

2.93e-03

-

7.31e-04 to 4.29e-03

mol/L

Density

-

1.70 (2)

-

1.70

-

1.70 to 1.71

g/cm^3

Flash Point

-

193 (2)

-

193

-

177 to 210

°C

Melting Point

-

112 (4)

-

110

-

107 to 119

°C

Boiling Point

-

336 (5)

-

320

-

308 to 390

°C

Surface Tension

-

80.0 (1)

- - - -

dyn/cm

Thermal Conductivity

-

134 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

9.07e-06 (4)

-

9.98e-06

-

6.28e-06 to 1.00e-05

mmHg

Viscosity

-

7.35 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.85 (1)

- - - - -

Henry's Law

-

3.73e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.66 (1)

- - - - -

Molar Refractivity

-

45.9 (1)

- - - -

cm^3

Molar Volume

-

125 (1)

- - - -

cm^3

Polarizability

-

18.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.43 (5)

1.45

1.19 to 1.60

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.45

Not Available

Not Available

NICEATM

1.60

Not Available

Available

ACD/Labs Consensus

1.35

Not Available

Not Available

ACD/Labs

1.19

Not Available

Not Available

OPERA

1.54

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.72e-03 (4)

2.93e-03

7.31e-04 to 4.29e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.17e-03 mol/L

Not Available

Not Available

NICEATM

1.69e-03 mol/L

Not Available

Available

OPERA

7.31e-04 mol/L

OPERA Model Report

Available

TEST

4.29e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.70 (2)

1.70

1.70 to 1.71

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.71 g/cm^3

Not Available

Not Available

TEST

1.70 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

193 (2)

193

177 to 210

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

210 °C

Not Available

Not Available

TEST

177 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

112 (4)

110

107 to 119

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

112 °C

Not Available

Not Available

NICEATM

119 °C

Not Available

Available

OPERA

109 °C

OPERA Model Report

Available

TEST

107 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

336 (5)

320

308 to 390

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

354 °C

Not Available

Not Available

NICEATM

309 °C

Not Available

Available

ACD/Labs

390 °C

Not Available

Not Available

OPERA

308 °C

OPERA Model Report

Available

TEST

320 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

80.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

80.0 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

134 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

134 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.07e-06 (4)

9.98e-06

6.28e-06 to 1.00e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.00e-05 mmHg

Not Available

Available

ACD/Labs

6.28e-06 mmHg

Not Available

Not Available

OPERA

9.99e-06 mmHg

OPERA Model Report

Available

TEST

9.98e-06 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

7.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.35 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.85 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.85

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.73e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.73e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.66

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

45.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

125 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

125 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

163 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.80e-13 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

7.60 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.82e-01 (1)

- - - -

days

Bioconcentration Factor

-

5.88 (3)

-

6.67

-

2.84 to 8.13

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

163 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

163 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.80e-13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.80e-13 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

7.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.60 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.82e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.82e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

5.88 (3)

6.67

2.84 to 8.13

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.67

Not Available

Available

OPERA

8.13

OPERA Model Report

Available

TEST

2.84

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,2,4-Trinitrobenzene
Benzene, 1,2,4-trinitro-
610-31-1 Active CAS-RN
1,2,4-Trinitrobenzol
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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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