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5-Methylisophthalic acid
499-49-0 | DTXSID50198143

Searched by CAS-RN: Found 1 result for '499-49-0'.

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Intrinsic Properties

Molecular Formula: C9H8O4

Average Mass: 180.159 g/mol

Monoisotopic Mass: 180.042259 g/mol

Structural Identifiers

IUPAC Name: 5-Methylbenzene-1,3-dicarboxylic acid

SMILES: CC1=CC(=CC(=C1)C(O)=O)C(O)=O

InChI String: InChI=1S/C9H8O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

InChIKey: PMZBHPUNQNKBOA-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/DTXSID50198143 (accessed April 25, 2018), 5-Methylisophthalic 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

-

1.77 (5)

-

1.95

-

1.03 to 2.30

-

Water Solubility

-

1.03e-02 (4)

-

7.65e-03

-

3.29e-03 to 2.27e-02

mol/L

Density

-

1.44 (1)

- - - -

g/cm^3

Flash Point

-

204 (2)

-

204

-

194 to 215

°C

Melting Point

299 (8)

215 (4)

299

219

298 to 301

137 to 284

°C

Boiling Point

-

349 (5)

-

335

-

318 to 409

°C

Vapor Pressure

-

8.62e-07 (4)

-

3.91e-07

-

2.06e-07 to 2.46e-06

mmHg

LogKoa: Octanol-Air

-

7.94 (1)

- - - - -

Henry's Law

-

1.04e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.77 (5)

1.95

1.03 to 2.30

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.30

Not Available

Not Available

NICEATM

1.46

Not Available

Available

ACD/Labs Consensus

1.95

Not Available

Not Available

ACD/Labs

2.12

Not Available

Not Available

OPERA

1.03

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.03e-02 (4)

7.65e-03

3.29e-03 to 2.27e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.29e-03 mol/L

Not Available

Not Available

NICEATM

1.03e-02 mol/L

Not Available

Available

OPERA

2.27e-02 mol/L

OPERA Model Report

Available

TEST

5.05e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.44 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.44 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

204 (2)

204

194 to 215

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

215 °C

Not Available

Not Available

TEST

194 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

299 (8)

299

298 to 301

Predicted

215 (4)

219

137 to 284

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

299 °C

TCI

298 °C

SynQuest

301 °C

SynQuest

301 °C

Alfa Aesar

299 °C

Alfa Aesar

298 °C

Matrix Scientific

298 °C

Matrix Scientific

298 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

137 °C

Not Available

Not Available

NICEATM

229 °C

Not Available

Available

OPERA

209 °C

OPERA Model Report

Available

TEST

284 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

349 (5)

335

318 to 409

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

363 °C

Not Available

Not Available

NICEATM

335 °C

Not Available

Available

ACD/Labs

409 °C

Not Available

Not Available

OPERA

318 °C

OPERA Model Report

Available

TEST

319 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.62e-07 (4)

3.91e-07

2.06e-07 to 2.46e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.24e-07 mmHg

Not Available

Available

ACD/Labs

2.06e-07 mmHg

Not Available

Not Available

OPERA

2.46e-06 mmHg

OPERA Model Report

Available

TEST

5.58e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.94 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.94

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.04e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.04e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

47.7 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

5.89e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.11 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.21e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.60 (3)

-

2.19

-

5.45e-01 to 5.07

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

47.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

47.7 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

5.89e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.89e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.11 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.21e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.21e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.60 (3)

2.19

5.45e-01 to 5.07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.19

Not Available

Available

OPERA

5.07

OPERA Model Report

Available

TEST

5.45e-01

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
5-Methylisophthalic acid
5-Methylbenzene-1,3-dicarboxylic acid
1,3-Benzenedicarboxylic acid, 5-methyl-
499-49-0 Active CAS-RN
EINECS 207-881-2
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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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