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Ethyl acetate
141-78-6 | DTXSID1022001

Searched by Approved Name: Found 1 result for 'Ethyl acetate'.

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Intrinsic Properties

Molecular Formula: C4H8O2

Average Mass: 88.106 g/mol

Monoisotopic Mass: 88.052429 g/mol

Structural Identifiers

IUPAC Name: Ethyl acetate

SMILES: CCOC(C)=O

InChI String: InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3

InChIKey: XEKOWRVHYACXOJ-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/DTXSID1022001 (accessed April 24, 2018), Ethyl acetate

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

0.73 (1)

7.93e-01 (5)

-

8.47e-01

0.73

6.83e-01 to 8.65e-01

-

Water Solubility

9.08e-01 (1)

4.91e-01 (4)

-

5.05e-01

9.08e-01

3.40e-01 to 6.16e-01

mol/L

Density

-

9.12e-01 (2)

-

9.12e-01

-

8.99e-01 to 9.26e-01

g/cm^3

Flash Point

-

5.35 (2)

-

5.35

-

-3.33 to 14.0

°C

Melting Point

-83.7 (7)

-78.9 (4)

-84.0

-79.6

-84.0 to -82.8

-86.0 to -70.2

°C

Boiling Point

76.9 (8)

77.7 (5)

77.0

77.9

76.5 to 77.2

73.9 to 81.2

°C

Surface Tension

-

23.7 (2)

-

23.7

-

23.6 to 23.9

dyn/cm

Thermal Conductivity

-

142 (1)

- - - -

mW/(m*K)

Vapor Pressure

93.2 (1)

94.9 (4)

-

96.4

93.2

75.2 to 112

mmHg

Viscosity

-

4.66e-01 (1)

- - - -

cP

LogKoa: Octanol-Air

2.70 (1)

2.70 (1)

- - - - -

Henry's Law

1.34e-04 (1)

1.64e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.37 (1)

- - - - -

Molar Refractivity

-

22.4 (1)

- - - -

cm^3

Molar Volume

-

98.0 (1)

- - - -

cm^3

Polarizability

-

8.86 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

0.73 (1)

-

0.73

Predicted

7.93e-01 (5)

8.47e-01

6.83e-01 to 8.65e-01

Experimental

Source

Result

PhysPropNCCT

0.73

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.86

Not Available

Not Available

NICEATM

6.83e-01

Not Available

Available

ACD/Labs Consensus

8.65e-01

Not Available

Not Available

ACD/Labs

7.08e-01

Not Available

Not Available

OPERA

8.47e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

9.08e-01 (1)

-

9.08e-01

Predicted

4.91e-01 (4)

5.05e-01

3.40e-01 to 6.16e-01

Experimental

Source

Result

PhysPropNCCT

9.08e-01 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.40e-01 mol/L

Not Available

Not Available

NICEATM

6.16e-01 mol/L

Not Available

Available

TEST

4.75e-01 mol/L

TEST Report

Not Available

OPERA

5.34e-01 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.12e-01 (2)

9.12e-01

8.99e-01 to 9.26e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

8.99e-01 g/cm^3

Not Available

Not Available

TEST

9.26e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

5.35 (2)

5.35

-3.33 to 14.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

-3.33 °C

Not Available

Not Available

TEST

14.0 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

-83.7 (7)

-84.0

-84.0 to -82.8

Predicted

-78.9 (4)

-79.6

-86.0 to -70.2

Experimental

Source

Result

NIOSH

-82.8 °C

Jean-Claude Bradley Open Melting Point Dataset

-83.6 °C

Jean-Claude Bradley Open Melting Point Dataset

-84.0 °C

Oxford University Chemical Safety Data (No longer updated)

-84.0 °C

Alfa Aesar

-84.0 °C

Alfa Aesar

-84.0 °C

PhysPropNCCT

-83.6 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-82.1 °C

Not Available

Not Available

NICEATM

-77.1 °C

Not Available

Available

TEST

-70.2 °C

TEST Report

Not Available

OPERA

-86.0 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

76.9 (8)

77.0

76.5 to 77.2

Predicted

77.7 (5)

77.9

73.9 to 81.2

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

77.0 °C

NIOSH

77.2 °C

Alfa Aesar

76.5 °C

Alfa Aesar

76.5 °C

Alfa Aesar

77.0 °C

Alfa Aesar

77.0 °C

Food and Agriculture Organization of the United Nations

77.0 °C

PhysPropNCCT

77.1 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

77.9 °C

Not Available

Not Available

NICEATM

78.0 °C

Not Available

Available

ACD/Labs

73.9 °C

Not Available

Not Available

TEST

81.2 °C

TEST Report

Not Available

OPERA

77.4 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

23.7 (2)

23.7

23.6 to 23.9

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.6 dyn/cm

Not Available

Not Available

TEST

23.9 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

142 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

142 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

93.2 (1)

-

93.2

Predicted

94.9 (4)

96.4

75.2 to 112

Experimental

Source

Result

PhysPropNCCT

93.2 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

104 mmHg

Not Available

Available

ACD/Labs

112 mmHg

Not Available

Not Available

TEST

75.2 mmHg

TEST Report

Not Available

OPERA

89.2 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

4.66e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

4.66e-01 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental

2.70 (1)

-

-
Predicted

2.70 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

2.70

Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.70

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental

1.34e-04 (1)

-

-
Predicted

1.64e-04 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

1.34e-04 atm-m3/mole

Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.64e-04 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.37

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

22.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

22.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

98.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

98.0 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

8.86 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

8.86 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

18.2 (2)

-

18.2

-

18.2 to 18.3

L/kg

Atmos. Hydroxylation Rate

1.60e-12 (1)

1.92e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.13 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.28e-02 (1)

- - - -

days

Bioaccumulation Factor

-

1.11 (1)

- - - - -

Bioconcentration Factor

-

2.06 (5)

-

2.61

-

1.74e-01 to 3.23

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

18.2 (2)

18.2

18.2 to 18.3

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

18.3 L/kg

Not Available

Not Available

OPERA

18.2 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental

1.60e-12 (1)

-

-
Predicted

1.92e-12 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

1.60e-12 cm3/molecule*sec

Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.92e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.13 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.28e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.28e-02 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

1.11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.11

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.06 (5)

2.61

1.74e-01 to 3.23

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.11

Not Available

Not Available

EPISUITE

3.16

Not Available

Not Available

NICEATM

1.74e-01

Not Available

Available

TEST

2.61

TEST Report

Not Available

OPERA

3.23

OPERA Model Report

Available

Found 43 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Ethyl acetate
Acetic acid, ethyl ester
141-78-6 Active CAS-RN
Acetic acid ethyl ester
Acetate d'ethyle
ACETATE, ETHYL
acetato de etilo
Acetic acid, ester with EtOH
Acetic acid, ethyl ester
Acetic ether
Acetidin
Acetoxyethane
ESSIGSAEURE-AETHYLESTER
ETHYL ETHANOATE
Ethylacetat
NSC 70930
UN 1173
Vinegar naphtha
Caswell No. 429
EINECS 205-500-4
EPA Pesticide Chemical Code 044003
Ethyl ester
FEMA No. 2414
RCRA waste number U112
Aethylacetat
Ethylacetaat
Ethyle (acetate d')
Ethylester kyseliny octove
Octan etylu
UNII-76845O8NMZ FDA Registry Number
1-acetoxyethane
AcOEt
Acetic-acid-ethylester
Acetyl ester
CH3-CO-O-CH3
Dibutylamine
Essigester
Essigsaeureethylester
EtOAc
Ethyl ester of acetic acid
Ethylazetat
acetic ester
ethyl acetic ester
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

150th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

8.04e-05

6.02e-03

Ages 12-19

4.36e-05

2.39e-03

Ages 20-65

3.91e-05

2.76e-03

Ages 65+

2.87e-05

2.65e-03

BMI > 30

3.04e-05

2.78e-03

BMI < 30

4.00e-05

2.49e-03

Repro. Age Females

5.37e-05

3.29e-03

Females

4.19e-05

4.17e-03

Males

4.14e-05

3.21e-03

Total

4.40e-05

2.56e-03

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