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Carbon dioxide
124-38-9 | DTXSID4027028

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID4027028'.

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Intrinsic Properties

Molecular Formula: CO2

Average Mass: 44.009 g/mol

Monoisotopic Mass: 43.989829 g/mol

Structural Identifiers

IUPAC Name: Methanedione

SMILES: O=C=O

InChI String: InChI=1S/CO2/c2-1-3

InChIKey: CURLTUGMZLYLDI-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/DTXSID4027028 (accessed May 21, 2018), Carbon dioxide

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

0.83 (1)

6.35e-01 (5)

-

6.32e-01

0.83

4.12e-01 to 0.83

-

Water Solubility

3.35e-02 (1)

3.34e-01 (3)

-

3.62e-01

3.35e-02

5.43e-02 to 5.84e-01

mol/L

Density

-

1.29 (2)

-

1.29

-

9.84e-01 to 1.59

g/cm^3

Flash Point

-

-131 (1)

- - - -

°C

Melting Point

-56.5 (2)

-67.3 (3)

-56.5

-56.5

-56.5

-105 to -40.2

°C

Boiling Point

-78.2 (2)

-44.1 (4)

-78.2

-38.7

-78.5 to -78.0

-88.5 to -10.4

°C

Surface Tension

-

3.44 (1)

- - - -

dyn/cm

Vapor Pressure

48300 (1)

22600 (3)

-

24400

48300

15000 to 28300

mmHg

LogKoa: Octanol-Air

-

1.58 (1)

- - - - -

Henry's Law

-

6.77e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.25 (1)

- - - - -

Molar Refractivity

-

6.98 (1)

- - - -

cm^3

Molar Volume

-

44.7 (1)

- - - -

cm^3

Polarizability

-

2.77 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

0.83 (1)

-

0.83

Predicted

6.35e-01 (5)

6.32e-01

4.12e-01 to 0.83

Experimental

Source

Result

PhysPropNCCT

0.83

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.83

Not Available

Not Available

NICEATM

4.12e-01

Not Available

Available

ACD/Labs Consensus

6.32e-01

Not Available

Not Available

ACD/Labs

0.83

Not Available

Not Available

OPERA

4.72e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

3.35e-02 (1)

-

3.35e-02

Predicted

3.34e-01 (3)

3.62e-01

5.43e-02 to 5.84e-01

Experimental

Source

Result

PhysPropNCCT

3.35e-02 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.84e-01 mol/L

Not Available

Not Available

NICEATM

3.62e-01 mol/L

Not Available

Available

OPERA

5.43e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.29 (2)

1.29

9.84e-01 to 1.59

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.84e-01 g/cm^3

Not Available

Not Available

TEST

1.59 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

-131 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

-131 °C

Not Available

Not Available

Melting Point

Average

Median

Range

Experimental

-56.5 (2)

-56.5

-56.5

Predicted

-67.3 (3)

-56.5

-105 to -40.2

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

-56.5 °C

PhysPropNCCT

-56.5 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-105 °C

Not Available

Not Available

NICEATM

-56.5 °C

Not Available

Available

OPERA

-40.2 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

-78.2 (2)

-78.2

-78.5 to -78.0

Predicted

-44.1 (4)

-38.7

-88.5 to -10.4

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

-78.0 °C

PhysPropNCCT

-78.5 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-16.0 °C

Not Available

Not Available

NICEATM

-10.4 °C

Not Available

Available

ACD/Labs

-88.5 °C

Not Available

Not Available

OPERA

-61.4 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

3.44 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

3.44 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental

48300 (1)

-

48300

Predicted

22600 (3)

24400

15000 to 28300

Experimental

Source

Result

PhysPropNCCT

48300 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

24400 mmHg

Not Available

Available

ACD/Labs

28300 mmHg

Not Available

Not Available

OPERA

15000 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.58

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.77e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.77e-04 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.25 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.25

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

6.98 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

6.98 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

44.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.7 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

2.77 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

2.77 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

11.6 (2)

-

11.6

-

8.92 to 14.3

L/kg

Atmos. Hydroxylation Rate

-

1.83e-15 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

21.2 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.73e-01 (1)

- - - -

days

Bioaccumulation Factor

-

1.33 (1)

- - - - -

Bioconcentration Factor

-

2.20 (4)

-

2.25

-

2.74e-01 to 4.03

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

11.6 (2)

11.6

8.92 to 14.3

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

14.3 L/kg

Not Available

Not Available

OPERA

8.92 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.83e-15 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.83e-15 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

21.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

21.2 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.73e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.73e-01 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

1.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.33

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.20 (4)

2.25

2.74e-01 to 4.03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.33

Not Available

Not Available

EPISUITE

3.16

Not Available

Not Available

NICEATM

2.74e-01

Not Available

Available

OPERA

4.03

OPERA Model Report

Available

Found 42 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Carbon dioxide
Methanedione
124-38-9 Active CAS-RN
Bioxido de Carbono
CARBON DIOXIDE, REFRIGERATED LIQUID
Carbon-12 dioxide
Carbon-12C dioxide-16O2
Carbonic acid anhydride
Carbonic acid gas
Carbonic anhydride
dioxido de carbono
Dioxyde de carbone
DRY ICE
Khladon 744
KOHLENDIOXID
Kohlenstoffdioxid
UN 1013
UN 1845
UN 2187
AER Fixus
After-damp
Carbon oxide, di-
Carbonica
Caswell No. 163
EINECS 204-696-9
EPA Pesticide Chemical Code 016601
Anhydride carbonique
Kohlendioxyd
Kohlensaure
UNII-142M471B3J FDA Registry Number
Carbon oxide
E 290
E-290
E290
R-744
[CO2]
methanedione
1053656-66-8 Deleted CAS-RN
1053659-60-1 Deleted CAS-RN
1202865-27-7 Deleted CAS-RN
18923-20-1 Deleted CAS-RN
957761-35-2 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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