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4-Nitrophenylglyoxylic acid
14922-36-2 | DTXSID50164202

Searched by CAS-RN: Found 1 result for '14922-36-2'.

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Intrinsic Properties

Molecular Formula: C8H5NO5

Average Mass: 195.13 g/mol

Monoisotopic Mass: 195.016772 g/mol

Structural Identifiers

IUPAC Name: (4-Nitrophenyl)(oxo)acetic acid

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

InChI String: InChI=1S/C8H5NO5/c10-7(8(11)12)5-1-3-6(4-2-5)9(13)14/h1-4H,(H,11,12)

InChIKey: RREPYIWLDJQENS-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/DTXSID50164202 (accessed July 21, 2018), 4-Nitrophenylglyoxylic acid

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

-

8.83e-01 (5)

-

7.25e-01

-

5.31e-01 to 1.49

-

Water Solubility

-

1.91e-02 (4)

-

1.96e-02

-

3.39e-03 to 3.40e-02

mol/L

Density

-

1.49 (2)

-

1.49

-

1.45 to 1.53

g/cm^3

Flash Point

-

174 (2)

-

174

-

173 to 176

°C

Melting Point

110 (3)

160 (4)

110

163

110

137 to 177

°C

Boiling Point

-

334 (5)

-

316

-

304 to 382

°C

Surface Tension

-

70.9 (1)

- - - -

dyn/cm

Thermal Conductivity

-

137 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.06e-05 (4)

-

4.11e-06

-

1.64e-08 to 3.40e-05

mmHg

Viscosity

-

10.3 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.40 (1)

- - - - -

Henry's Law

-

6.49e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

44.4 (1)

- - - -

cm^3

Molar Volume

-

127 (1)

- - - -

cm^3

Polarizability

-

17.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

8.83e-01 (5)

7.25e-01

5.31e-01 to 1.49

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.02

Not Available

Not Available

NICEATM

5.31e-01

Not Available

Available

ACD/Labs Consensus

7.25e-01

Not Available

Not Available

ACD/Labs

6.49e-01

Not Available

Not Available

OPERA

1.49

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.91e-02 (4)

1.96e-02

3.39e-03 to 3.40e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.22e-02 mol/L

Not Available

Not Available

NICEATM

3.39e-03 mol/L

Not Available

Available

OPERA

3.40e-02 mol/L

OPERA Model Report

Available

TEST

6.95e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.49 (2)

1.49

1.45 to 1.53

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.53 g/cm^3

Not Available

Not Available

TEST

1.45 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

174 (2)

174

173 to 176

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

173 °C

Not Available

Not Available

TEST

176 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

110 (3)

110

110

Predicted

160 (4)

163

137 to 177

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

110 °C

Alfa Aesar

110 °C

Alfa Aesar

110 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

137 °C

Not Available

Not Available

NICEATM

177 °C

Not Available

Available

OPERA

173 °C

OPERA Model Report

Available

TEST

153 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

334 (5)

316

304 to 382

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

359 °C

Not Available

Not Available

NICEATM

309 °C

Not Available

Available

ACD/Labs

382 °C

Not Available

Not Available

OPERA

304 °C

OPERA Model Report

Available

TEST

316 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

70.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

70.9 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

137 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

137 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.06e-05 (4)

4.11e-06

1.64e-08 to 3.40e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.64e-08 mmHg

Not Available

Available

ACD/Labs

1.67e-06 mmHg

Not Available

Not Available

OPERA

3.40e-05 mmHg

OPERA Model Report

Available

TEST

6.55e-06 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

10.3 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.40 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.40

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.49e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.49e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

44.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

127 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

127 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

17.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

72.1 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

9.38e-13 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.56 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.43e-02 (1)

- - - -

days

Bioconcentration Factor

-

26.2 (3)

-

4.01

-

3.30e-01 to 74.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

72.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

72.1 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

9.38e-13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.38e-13 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.56 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.43e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.43e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

26.2 (3)

4.01

3.30e-01 to 74.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

74.2

Not Available

Available

OPERA

4.01

OPERA Model Report

Available

TEST

3.30e-01

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Nitrophenylglyoxylic acid
(4-Nitrophenyl)(oxo)acetic acid
Benzeneacetic acid, 4-nitro-alpha-oxo-
14922-36-2 Active CAS-RN
p-Nitrophenylglyoxylic acid
Npga acid
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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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