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1,3-Propanediol
504-63-2 | DTXSID8041246

Searched by CAS-RN: Found 1 result for '504-63-2'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C3H8O2

Average Mass: 76.095 g/mol

Monoisotopic Mass: 76.052429 g/mol

Structural Identifiers

IUPAC Name: Propane-1,3-diol

SMILES: OCCCO

InChI String: InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

InChIKey: YPFDHNVEDLHUCE-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/DTXSID8041246 (accessed May 27, 2018), 1,3-Propanediol

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

-1.04 (1)

-0.939 (5)

-

-0.994

-1.04

-1.04 to -0.710

-

Water Solubility

-

12.5 (3)

-

9.35

-

6.17 to 21.8

mol/L

Density

-

1.04 (2)

-

1.04

-

1.04

g/cm^3

Flash Point

-

82.1 (2)

-

82.1

-

79.4 to 84.7

°C

Melting Point

-26.5 (7)

-15.7 (4)

-26.7

-14.3

-27.0 to -26.0

-32.5 to -1.56

°C

Boiling Point

214 (4)

199 (5)

214

204

214

175 to 214

°C

Surface Tension

-

36.9 (2)

-

36.9

-

32.8 to 41.1

dyn/cm

Thermal Conductivity

-

196 (1)

- - - -

mW/(m*K)

Vapor Pressure

4.41e-02 (1)

5.11e-02 (4)

-

5.18e-02

4.41e-02

3.43e-02 to 6.67e-02

mmHg

Viscosity

-

17.5 (1)

- - - -

cP

LogKoa: Octanol-Air

-

6.88 (1)

- - - - -

Henry's Law

-

6.04e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.43 (1)

- - - - -

Molar Refractivity

-

19.0 (1)

- - - -

cm^3

Molar Volume

-

73.1 (1)

- - - -

cm^3

Polarizability

-

7.54 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

-1.04 (1)

-

-1.04

Predicted

-0.939 (5)

-0.994

-1.04 to -0.710

Experimental

Source

Result

PhysPropNCCT

-1.04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.710

Not Available

Not Available

NICEATM

-0.994

Not Available

Available

ACD/Labs Consensus

-1.00

Not Available

Not Available

ACD/Labs

-1.04

Not Available

Not Available

OPERA

-0.949

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

12.5 (3)

9.35

6.17 to 21.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

21.8 mol/L

Not Available

Available

OPERA

9.35 mol/L

OPERA Model Report

Available

TEST

6.17 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

82.1 (2)

82.1

79.4 to 84.7

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

79.4 °C

Not Available

Not Available

TEST

84.7 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

-26.5 (7)

-26.7

-27.0 to -26.0

Predicted

-15.7 (4)

-14.3

-32.5 to -1.56

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

-26.0 °C

Jean-Claude Bradley Open Melting Point Dataset

-27.0 °C

Jean-Claude Bradley Open Melting Point Dataset

-26.7 °C

SynQuest

-27.0 °C

Alfa Aesar

-26.0 °C

Alfa Aesar

-26.0 °C

PhysPropNCCT

-26.7 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-19.7 °C

Not Available

Not Available

NICEATM

-8.96 °C

Not Available

Available

OPERA

-32.5 °C

OPERA Model Report

Available

TEST

-1.56 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

214 (4)

214

214

Predicted

199 (5)

204

175 to 214

Experimental

Source

Result

Alfa Aesar

214 °C

Alfa Aesar

214 °C

SynQuest

214 °C

PhysPropNCCT

214 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

175 °C

Not Available

Not Available

NICEATM

204 °C

Not Available

Available

ACD/Labs

214 °C

Not Available

Not Available

OPERA

210 °C

OPERA Model Report

Available

TEST

192 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

36.9 (2)

36.9

32.8 to 41.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.1 dyn/cm

Not Available

Not Available

TEST

32.8 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

196 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

196 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

4.41e-02 (1)

-

4.41e-02

Predicted

5.11e-02 (4)

5.18e-02

3.43e-02 to 6.67e-02

Experimental

Source

Result

PhysPropNCCT

4.41e-02 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.67e-02 mmHg

Not Available

Available

ACD/Labs

3.43e-02 mmHg

Not Available

Not Available

OPERA

4.31e-02 mmHg

OPERA Model Report

Available

TEST

6.04e-02 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

17.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

17.5 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.88 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.88

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.04e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.04e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.43 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.43

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

19.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

19.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

73.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

73.1 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

7.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

7.54 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

9.11 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.60e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.68 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.51e-02 (1)

- - - -

days

Bioconcentration Factor

-

2.03 (3)

-

1.72

-

9.95e-01 to 3.37

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

9.11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.11 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.60e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.60e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.68 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.51e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.51e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.03 (3)

1.72

9.95e-01 to 3.37

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.72

Not Available

Available

OPERA

3.37

OPERA Model Report

Available

TEST

9.95e-01

TEST Report

Not Available

Found 26 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,3-Propanediol
Propane-1,3-diol
504-63-2 Active CAS-RN
1,3-Dihydroxypropane
1,3-PROPYLENE GLYCOL
1,3-Propylenediol
2-Deoxyglycerol
Bio-PDO
NSC 65426
Propan-1,3-diol
Propane-1,3-diol
propano-1,3-diol
Trimethylene glycol
β-Propylene glycol
ω-Propanediol
BRN 0969155
EINECS 207-997-3
UNII-5965N8W85T FDA Registry Number
(HOCH2)2CH2
2-(hydroxymethyl)ethanol
CH2(CH2OH)2
HO(CH2)3OH
HOCH2CH2CH2OH
beta-propylene glycol
omega-propanediol
757125-93-2 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

7049th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

5.14e-08

7.30e-06

Ages 12-19

5.45e-08

6.34e-06

Ages 20-65

2.81e-08

4.58e-06

Ages 65+

2.87e-08

4.98e-06

BMI > 30

2.50e-08

4.01e-06

BMI < 30

4.21e-08

6.63e-06

Repro. Age Females

2.33e-08

3.41e-06

Females

2.48e-08

2.75e-06

Males

3.10e-08

3.98e-06

Total

3.78e-08

4.66e-06

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