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Propanoic acid, 3-mercapto-, tridecyl ester
50727-77-0 | DTXSID5068578

Searched by CAS-RN: Found 1 result for '50727-77-0'.

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Intrinsic Properties

Molecular Formula: C16H32O2S

Average Mass: 288.49 g/mol

Monoisotopic Mass: 288.212301 g/mol

Structural Identifiers

IUPAC Name: Tridecyl 3-sulfanylpropanoate

SMILES: CCCCCCCCCCCCCOC(=O)CCS

InChI String: InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-16(17)13-15-19/h19H,2-15H2,1H3

InChIKey: MJNLAPRQQJZBQN-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/DTXSID5068578 (accessed July 23, 2018), Propanoic acid, 3-mercapto-, tridecyl 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

-

6.90 (5)

-

6.77

-

6.41 to 7.39

-

Water Solubility

-

3.16e-04 (4)

-

5.63e-06

-

9.40e-08 to 1.25e-03

mol/L

Density

-

9.17e-01 (2)

-

9.17e-01

-

9.04e-01 to 0.93

g/cm^3

Flash Point

-

174 (2)

-

174

-

125 to 222

°C

Melting Point

-

-4.45 (4)

-

-11.6

-

-79.2 to 84.5

°C

Boiling Point

-

349 (5)

-

347

-

327 to 372

°C

Surface Tension

-

31.9 (2)

-

31.9

-

30.4 to 33.3

dyn/cm

Vapor Pressure

-

5.41e-05 (4)

-

4.27e-05

-

6.00e-06 to 1.25e-04

mmHg

Viscosity

-

8.39 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.85 (1)

- - - - -

Henry's Law

-

1.31e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.47 (1)

- - - - -

Molar Refractivity

-

85.8 (1)

- - - -

cm^3

Molar Volume

-

310 (1)

- - - -

cm^3

Polarizability

-

34.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.90 (5)

6.77

6.41 to 7.39

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.70

Not Available

Not Available

NICEATM

6.77

Not Available

Available

ACD/Labs Consensus

7.39

Not Available

Not Available

ACD/Labs

7.25

Not Available

Not Available

OPERA

6.41

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.16e-04 (4)

5.63e-06

9.40e-08 to 1.25e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.40e-08 mol/L

Not Available

Not Available

NICEATM

6.51e-07 mol/L

Not Available

Available

OPERA

1.06e-05 mol/L

OPERA Model Report

Available

TEST

1.25e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.17e-01 (2)

9.17e-01

9.04e-01 to 0.93

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

0.93 g/cm^3

Not Available

Not Available

TEST

9.04e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

174 (2)

174

125 to 222

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

222 °C

Not Available

Not Available

TEST

125 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-4.45 (4)

-11.6

-79.2 to 84.5

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

84.5 °C

Not Available

Not Available

NICEATM

-14.8 °C

Not Available

Available

OPERA

-79.2 °C

OPERA Model Report

Available

TEST

-8.37 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

349 (5)

347

327 to 372

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

354 °C

Not Available

Not Available

NICEATM

327 °C

Not Available

Available

ACD/Labs

372 °C

Not Available

Not Available

OPERA

343 °C

OPERA Model Report

Available

TEST

347 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

31.9 (2)

31.9

30.4 to 33.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.3 dyn/cm

Not Available

Not Available

TEST

30.4 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.41e-05 (4)

4.27e-05

6.00e-06 to 1.25e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.00e-06 mmHg

Not Available

Available

ACD/Labs

9.93e-06 mmHg

Not Available

Not Available

OPERA

1.25e-04 mmHg

OPERA Model Report

Available

TEST

7.55e-05 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

8.39 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

8.39 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.85 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.85

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.31e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.31e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.47

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

85.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

85.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

310 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

310 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

34.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2430 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.53e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.68 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.29e-01 (1)

- - - -

days

Bioconcentration Factor

-

489 (2)

-

489

-

2.80e-01 to 977

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2430 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2430 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.53e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.53e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.68 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.29e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.29e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

489 (2)

489

2.80e-01 to 977

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.80e-01

Not Available

Available

OPERA

977

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Propanoic acid, 3-mercapto-, tridecyl ester
Tridecyl 3-sulfanylpropanoate
50727-77-0 Active CAS-RN
EINECS 256-738-0
Propanoic acid, 3-mercapto, tridecyl ester
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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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