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4-(1-hydroxyethyl)benzoic acid
97364-15-3 | DTXSID60333442

Searched by CAS-RN: Found 1 result for '97364-15-3'.

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Intrinsic Properties

Molecular Formula: C9H10O3

Average Mass: 166.176 g/mol

Monoisotopic Mass: 166.062994 g/mol

Structural Identifiers

IUPAC Name: 4-(1-Hydroxyethyl)benzoic acid

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

InChI String: InChI=1S/C9H10O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3,(H,11,12)

InChIKey: UBXQIJLWYJGCCO-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/DTXSID60333442 (accessed July 22, 2018), 4-(1-hydroxyethyl)benzoic 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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

1.39 (4)

-

1.31

-

1.06 to 1.89

-

Water Solubility

-

5.96e-02 (3)

-

4.04e-02

-

2.84e-02 to 1.10e-01

mol/L

Density

-

1.29 (2)

-

1.29

-

1.25 to 1.33

g/cm^3

Flash Point

-

174 (2)

-

174

-

172 to 177

°C

Melting Point

-

146 (3)

-

135

-

130 to 174

°C

Boiling Point

-

301 (4)

-

307

-

256 to 337

°C

Surface Tension

-

54.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.43e-05 (4)

-

6.43e-06

-

8.15e-07 to 4.35e-05

mmHg

LogKoa: Octanol-Air

-

7.84 (1)

- - - - -

Henry's Law

-

8.01e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

44.3 (1)

- - - -

cm^3

Molar Volume

-

133 (1)

- - - -

cm^3

Polarizability

-

17.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.39 (4)

1.31

1.06 to 1.89

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.22

Not Available

Available

ACD/Labs Consensus

1.40

Not Available

Not Available

ACD/Labs

1.06

Not Available

Not Available

OPERA

1.89

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.96e-02 (3)

4.04e-02

2.84e-02 to 1.10e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.04e-02 mol/L

Not Available

Available

OPERA

1.10e-01 mol/L

OPERA Model Report

Available

TEST

2.84e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.29 (2)

1.29

1.25 to 1.33

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.25 g/cm^3

Not Available

Not Available

TEST

1.33 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

174 (2)

174

172 to 177

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

172 °C

Not Available

Not Available

TEST

177 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

146 (3)

135

130 to 174

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

135 °C

Not Available

Available

OPERA

130 °C

OPERA Model Report

Available

TEST

174 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

301 (4)

307

256 to 337

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

315 °C

Not Available

Available

ACD/Labs

337 °C

Not Available

Not Available

OPERA

256 °C

OPERA Model Report

Available

TEST

298 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

54.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.43e-05 (4)

6.43e-06

8.15e-07 to 4.35e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.15e-07 mmHg

Not Available

Available

ACD/Labs

4.35e-05 mmHg

Not Available

Not Available

OPERA

2.16e-06 mmHg

OPERA Model Report

Available

TEST

1.07e-05 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.84 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.84

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.01e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.01e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

44.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

133 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

133 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.

-

50.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.14e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.90e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.80 (3)

-

1.39

-

2.85e-01 to 3.73

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

50.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

50.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.14e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.14e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.90e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.90e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.80 (3)

1.39

2.85e-01 to 3.73

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.85e-01

Not Available

Available

OPERA

3.73

OPERA Model Report

Available

TEST

1.39

TEST Report

Not Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-(1-hydroxyethyl)benzoic acid
Benzoic acid, 4-(1-hydroxyethyl)-
97364-15-3 Active 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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