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7-Tridecanone
462-18-0 | DTXSID8022034

Searched by CAS-RN: Found 1 result for '462-18-0'.

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Intrinsic Properties

Molecular Formula: C13H26O

Average Mass: 198.35 g/mol

Monoisotopic Mass: 198.198365 g/mol

Structural Identifiers

IUPAC Name: Tridecan-7-one

SMILES: CCCCCCC(=O)CCCCCC

InChI String: InChI=1S/C13H26O/c1-3-5-7-9-11-13(14)12-10-8-6-4-2/h3-12H2,1-2H3

InChIKey: ULIAPOFMBCCSPE-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/DTXSID8022034 (accessed April 25, 2018), 7-Tridecanone

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

-

4.82 (5)

-

4.68

-

4.47 to 5.16

-

Water Solubility

-

2.11e-04 (4)

-

2.21e-04

-

2.28e-05 to 3.82e-04

mol/L

Density

-

8.22e-01 (2)

-

8.22e-01

-

8.17e-01 to 8.26e-01

g/cm^3

Flash Point

-

82.9 (2)

-

82.9

-

79.7 to 86.1

°C

Melting Point

33.0 (2)

19.2 (4)

33.0

18.7

33.0

11.2 to 28.2

°C

Boiling Point

261 (1)

257 (5)

-

260

261

249 to 262

°C

Surface Tension

-

27.8 (2)

-

27.8

-

27.3 to 28.4

dyn/cm

Thermal Conductivity

-

142 (1)

- - - -

mW/(m*K)

Vapor Pressure

6.68e-03 (1)

9.78e-03 (4)

-

9.90e-03

6.68e-03

7.24e-03 to 1.21e-02

mmHg

Viscosity

-

2.31 (1)

- - - -

cP

LogKoa: Octanol-Air

-

6.90 (1)

- - - - -

Henry's Law

-

2.61e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.43 (1)

- - - - -

Molar Refractivity

-

62.3 (1)

- - - -

cm^3

Molar Volume

-

240 (1)

- - - -

cm^3

Polarizability

-

24.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.82 (5)

4.68

4.47 to 5.16

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.68

Not Available

Not Available

NICEATM

4.47

Not Available

Available

ACD/Labs Consensus

4.64

Not Available

Not Available

ACD/Labs

5.16

Not Available

Not Available

OPERA

5.16

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.11e-04 (4)

2.21e-04

2.28e-05 to 3.82e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.28e-05 mol/L

Not Available

Not Available

NICEATM

2.09e-04 mol/L

Not Available

Available

TEST

2.33e-04 mol/L

TEST Report

Not Available

OPERA

3.82e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

8.22e-01 (2)

8.22e-01

8.17e-01 to 8.26e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

8.26e-01 g/cm^3

Not Available

Not Available

TEST

8.17e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

82.9 (2)

82.9

79.7 to 86.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

79.7 °C

Not Available

Not Available

TEST

86.1 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

33.0 (2)

33.0

33.0

Predicted

19.2 (4)

18.7

11.2 to 28.2

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

33.0 °C

PhysPropNCCT

33.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

25.5 °C

Not Available

Not Available

NICEATM

11.9 °C

Not Available

Available

TEST

11.2 °C

TEST Report

Not Available

OPERA

28.2 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

261 (1)

-

261

Predicted

257 (5)

260

249 to 262

Experimental

Source

Result

PhysPropNCCT

261 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

260 °C

Not Available

Not Available

NICEATM

249 °C

Not Available

Available

ACD/Labs

261 °C

Not Available

Not Available

TEST

254 °C

TEST Report

Not Available

OPERA

262 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

27.8 (2)

27.8

27.3 to 28.4

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.4 dyn/cm

Not Available

Not Available

TEST

27.3 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

6.68e-03 (1)

-

6.68e-03

Predicted

9.78e-03 (4)

9.90e-03

7.24e-03 to 1.21e-02

Experimental

Source

Result

PhysPropNCCT

6.68e-03 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.96e-03 mmHg

Not Available

Available

ACD/Labs

1.21e-02 mmHg

Not Available

Not Available

TEST

9.84e-03 mmHg

TEST Report

Not Available

OPERA

7.24e-03 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

2.31 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

2.31 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.90 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.90

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.61e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.61e-04 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

62.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

240 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

240 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

24.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

24.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1730 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.47e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.69 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.03 (1)

- - - -

days

Bioconcentration Factor

-

435 (3)

-

95.9

-

59.4 to 1150

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1730 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1730 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.47e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.47e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.69 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.03 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.03 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

435 (3)

95.9

59.4 to 1150

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

95.9

Not Available

Available

TEST

59.4

TEST Report

Not Available

OPERA

1150

OPERA Model Report

Available

Found 12 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
7-Tridecanone
Tridecan-7-one
462-18-0 Active CAS-RN
4-01-00-03315 Beilstein Registry Number
BRN 1757672
DIHEXADECYL KETONE
Dihexyl ketone
Di-n-hexyl ketone
EINECS 207-324-3
Enanthone
Hexyl ketone
NSC 77941
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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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