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Propylene glycol diacetate
623-84-7 | DTXSID9044827

Searched by Approved Name: Found 1 result for 'Propylene glycol diacetate'.

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Intrinsic Properties

Molecular Formula: C7H12O4

Average Mass: 160.169 g/mol

Monoisotopic Mass: 160.073559 g/mol

Structural Identifiers

IUPAC Name: Propane-1,2-diyl diacetate

SMILES: CC(COC(C)=O)OC(C)=O

InChI String: InChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3

InChIKey: MLHOXUWWKVQEJB-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/DTXSID9044827 (accessed July 22, 2018), Propylene glycol diacetate

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

-

6.32e-01 (5)

-

6.69e-01

-

2.93e-01 to 8.90e-01

-

Water Solubility

6.24e-01 (1)

3.26e-01 (4)

-

3.41e-01

6.24e-01

8.47e-02 to 5.38e-01

mol/L

Density

-

1.06 (2)

-

1.06

-

1.06

g/cm^3

Flash Point

-

77.8 (2)

-

77.8

-

71.2 to 84.3

°C

Melting Point

-31.0 (3)

-47.0 (4)

-31.0

-34.2

-31.0

-94.6 to -24.9

°C

Boiling Point

187 (3)

188 (5)

186

197

186 to 191

153 to 202

°C

Surface Tension

-

30.7 (2)

-

30.7

-

30.4 to 31.1

dyn/cm

Thermal Conductivity

-

139 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.84e-01 (4)

-

2.38e-01

-

7.91e-02 to 0.58

mmHg

Viscosity

-

1.23 (1)

- - - -

cP

LogKoa: Octanol-Air

-

4.13 (1)

- - - - -

Henry's Law

-

1.16e-05 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.42 (1)

- - - - -

Molar Refractivity

-

38.0 (1)

- - - -

cm^3

Molar Volume

-

151 (1)

- - - -

cm^3

Polarizability

-

15.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.32e-01 (5)

6.69e-01

2.93e-01 to 8.90e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.82

Not Available

Not Available

NICEATM

4.89e-01

Not Available

Available

ACD/Labs Consensus

6.69e-01

Not Available

Not Available

ACD/Labs

2.93e-01

Not Available

Not Available

OPERA

8.90e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

6.24e-01 (1)

-

6.24e-01

Predicted

3.26e-01 (4)

3.41e-01

8.47e-02 to 5.38e-01

Experimental

Source

Result

PhysPropNCCT

6.24e-01 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.47e-02 mol/L

Not Available

Not Available

NICEATM

5.38e-01 mol/L

Not Available

Available

TEST

2.89e-01 mol/L

TEST Report

Not Available

OPERA

3.94e-01 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.06 (2)

1.06

1.06

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.06 g/cm^3

Not Available

Not Available

TEST

1.06 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

77.8 (2)

77.8

71.2 to 84.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

84.3 °C

Not Available

Not Available

TEST

71.2 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

-31.0 (3)

-31.0

-31.0

Predicted

-47.0 (4)

-34.2

-94.6 to -24.9

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

-31.0 °C

Alfa Aesar

-31.0 °C

Alfa Aesar

-31.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-94.6 °C

Not Available

Not Available

NICEATM

-38.6 °C

Not Available

Available

TEST

-29.9 °C

TEST Report

Not Available

OPERA

-24.9 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

187 (3)

186

186 to 191

Predicted

188 (5)

197

153 to 202

Experimental

Source

Result

Alfa Aesar

186 °C

Alfa Aesar

186 °C

PhysPropNCCT

191 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

153 °C

Not Available

Not Available

NICEATM

197 °C

Not Available

Available

ACD/Labs

189 °C

Not Available

Not Available

TEST

202 °C

TEST Report

Not Available

OPERA

198 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

30.7 (2)

30.7

30.4 to 31.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.1 dyn/cm

Not Available

Not Available

TEST

30.4 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

139 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

139 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.84e-01 (4)

2.38e-01

7.91e-02 to 0.58

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.30e-02 mmHg

Not Available

Available

ACD/Labs

0.58 mmHg

Not Available

Not Available

TEST

3.84e-01 mmHg

TEST Report

Not Available

OPERA

7.91e-02 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

1.23 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.23 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.13

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.16e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.16e-05 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.42 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.42

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

38.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

151 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

151 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

15.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

15.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

15.8 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.43e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.13 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.93e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.65 (3)

-

2.65

-

2.29 to 3.01

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

15.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

15.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.43e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.43e-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

1.93e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.93e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.65 (3)

2.65

2.29 to 3.01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.01

Not Available

Available

TEST

2.65

TEST Report

Not Available

OPERA

2.29

OPERA Model Report

Available

Found 27 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Propylene glycol diacetate
Propane-1,2-diyl diacetate
1,2-Propanediol, diacetate
623-84-7 Active CAS-RN
1,2-Propanediol, diacetate
Propane-1,2-diyl diacetate
1,2-Propanediol, 1,2-diacetate
1,2-Propanediol diacetate
DIACETATE, PROPANE-1,2-DIYL
(+/-)-1,2-Diacetoxypropane
alpha-Propylene glycol diacetate
1,2-Propylene diacetate
Dowanol PGDA
PGDA (solvent)
BRN 1768914
1,2-Diacetoxypropane
EINECS 210-817-6
Methylethylene acetate
Methylethylene diacetate
NSC 75843
Propylene acetate
Propylene diacetate
1,2-Propylene glycol diacetate
Propyleneglycol diacetate
UNII-5Z492UNF9O FDA Registry Number
134236-23-0 Deleted CAS-RN
1432741-27-9 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

581st highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

4.89e-06

3.03e-04

Ages 12-19

2.38e-06

1.31e-04

Ages 20-65

2.20e-06

1.84e-04

Ages 65+

1.58e-06

1.06e-04

BMI > 30

1.55e-06

1.53e-04

BMI < 30

2.47e-06

1.77e-04

Repro. Age Females

2.17e-06

1.66e-04

Females

2.48e-06

1.91e-04

Males

2.41e-06

1.64e-04

Total

2.22e-06

1.46e-04

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