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Octanoic acid, 4-formylphenyl ester
50433-83-5 | DTXSID7068550

Searched by CAS-RN: Found 1 result for '50433-83-5'.

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Intrinsic Properties

Molecular Formula: C15H20O3

Average Mass: 248.322 g/mol

Monoisotopic Mass: 248.141245 g/mol

Structural Identifiers

IUPAC Name: 4-Formylphenyl octanoate

SMILES: CCCCCCCC(=O)OC1=CC=C(C=O)C=C1

InChI String: InChI=1S/C15H20O3/c1-2-3-4-5-6-7-15(17)18-14-10-8-13(12-16)9-11-14/h8-12H,2-7H2,1H3

InChIKey: CRNAPIOANHRWDJ-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/DTXSID7068550 (accessed June 21, 2018), Octanoic acid, 4-formylphenyl ester

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

4.39 (5)

-

4.37

-

4.17 to 4.77

-

Water Solubility

-

1.73e-04 (4)

-

4.60e-05

-

2.27e-05 to 5.76e-04

mol/L

Density

-

1.04 (2)

-

1.04

-

1.04

g/cm^3

Flash Point

-

149 (2)

-

149

-

140 to 158

°C

Melting Point

-

48.5 (4)

-

33.8

-

27.8 to 98.8

°C

Boiling Point

-

332 (5)

-

321

-

310 to 364

°C

Surface Tension

-

38.2 (2)

-

38.2

-

37.8 to 38.6

dyn/cm

Thermal Conductivity

-

145 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.95e-04 (4)

-

1.64e-04

-

1.79e-05 to 4.33e-04

mmHg

Viscosity

-

10.8 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.21 (1)

- - - - -

Henry's Law

-

1.84e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.52 (1)

- - - - -

Molar Refractivity

-

72.1 (1)

- - - -

cm^3

Molar Volume

-

238 (1)

- - - -

cm^3

Polarizability

-

28.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.39 (5)

4.37

4.17 to 4.77

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.25

Not Available

Not Available

NICEATM

4.77

Not Available

Available

ACD/Labs Consensus

4.39

Not Available

Not Available

ACD/Labs

4.37

Not Available

Not Available

OPERA

4.17

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.73e-04 (4)

4.60e-05

2.27e-05 to 5.76e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.27e-05 mol/L

Not Available

Not Available

NICEATM

2.30e-05 mol/L

Not Available

Available

OPERA

5.76e-04 mol/L

OPERA Model Report

Available

TEST

6.90e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.04 (2)

1.04

1.04

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.04 g/cm^3

Not Available

Not Available

TEST

1.04 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

149 (2)

149

140 to 158

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

158 °C

Not Available

Not Available

TEST

140 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

48.5 (4)

33.8

27.8 to 98.8

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

98.8 °C

Not Available

Not Available

NICEATM

27.8 °C

Not Available

Available

OPERA

36.8 °C

OPERA Model Report

Available

TEST

30.8 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

332 (5)

321

310 to 364

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

347 °C

Not Available

Not Available

NICEATM

310 °C

Not Available

Available

ACD/Labs

364 °C

Not Available

Not Available

OPERA

317 °C

OPERA Model Report

Available

TEST

321 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

38.2 (2)

38.2

37.8 to 38.6

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.6 dyn/cm

Not Available

Not Available

TEST

37.8 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

145 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

145 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.95e-04 (4)

1.64e-04

1.79e-05 to 4.33e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.33e-04 mmHg

Not Available

Available

ACD/Labs

1.79e-05 mmHg

Not Available

Not Available

OPERA

1.93e-05 mmHg

OPERA Model Report

Available

TEST

3.09e-04 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

10.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

10.8 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.21 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.21

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.84e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.84e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.52

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

72.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

72.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

238 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

238 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

28.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1710 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.90e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.45 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.07 (1)

- - - -

days

Bioconcentration Factor

-

254 (2)

-

254

-

207 to 300

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1710 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1710 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.90e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.90e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.45 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.45 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.07 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

254 (2)

254

207 to 300

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

300

Not Available

Available

OPERA

207

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Octanoic acid, 4-formylphenyl ester
4-Formylphenyl octanoate
50433-83-5 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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