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3-Octyn-1-ol
14916-80-4 | DTXSID8065828

Searched by CAS-RN: Found 1 result for '14916-80-4'.

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Intrinsic Properties

Molecular Formula: C8H14O

Average Mass: 126.199 g/mol

Monoisotopic Mass: 126.104465 g/mol

Structural Identifiers

IUPAC Name: Oct-3-yn-1-ol

SMILES: CCCCC#CCCO

InChI String: InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h9H,2-4,7-8H2,1H3

InChIKey: LRZGRGVRZSDRTK-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/DTXSID8065828 (accessed July 22, 2018), 3-Octyn-1-ol

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

-

2.06 (5)

-

2.06

-

1.86 to 2.26

-

Water Solubility

-

1.37e-01 (4)

-

3.80e-02

-

1.10e-02 to 4.62e-01

mol/L

Density

-

9.00e-01 (2)

-

9.00e-01

-

8.92e-01 to 9.09e-01

g/cm^3

Flash Point

-

82.9 (2)

-

82.9

-

73.0 to 92.7

°C

Melting Point

-

-9.88 (4)

-

-12.2

-

-47.5 to 32.4

°C

Boiling Point

-

203 (5)

-

214

-

169 to 216

°C

Surface Tension

-

32.2 (2)

-

32.2

-

28.8 to 35.6

dyn/cm

Thermal Conductivity

-

154 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.25e-01 (4)

-

5.49e-02

-

3.10e-02 to 3.59e-01

mmHg

Viscosity

-

3.66 (1)

- - - -

cP

LogKoa: Octanol-Air

-

4.91 (1)

- - - - -

Henry's Law

-

2.67e-05 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.46 (1)

- - - - -

Molar Refractivity

-

38.7 (1)

- - - -

cm^3

Molar Volume

-

141 (1)

- - - -

cm^3

Polarizability

-

15.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.06 (5)

2.06

1.86 to 2.26

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.09

Not Available

Not Available

NICEATM

2.26

Not Available

Available

ACD/Labs Consensus

1.86

Not Available

Not Available

ACD/Labs

2.05

Not Available

Not Available

OPERA

2.06

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.37e-01 (4)

3.80e-02

1.10e-02 to 4.62e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.00e-02 mol/L

Not Available

Not Available

NICEATM

4.62e-01 mol/L

Not Available

Available

OPERA

3.60e-02 mol/L

OPERA Model Report

Available

TEST

1.10e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.00e-01 (2)

9.00e-01

8.92e-01 to 9.09e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

8.92e-01 g/cm^3

Not Available

Not Available

TEST

9.09e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

82.9 (2)

82.9

73.0 to 92.7

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

92.7 °C

Not Available

Not Available

TEST

73.0 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-9.88 (4)

-12.2

-47.5 to 32.4

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

32.4 °C

Not Available

Not Available

NICEATM

-47.5 °C

Not Available

Available

TEST

-8.77 °C

TEST Report

Not Available

OPERA

-15.7 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

203 (5)

214

169 to 216

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

215 °C

Not Available

Not Available

NICEATM

214 °C

Not Available

Available

ACD/Labs

216 °C

Not Available

Not Available

TEST

204 °C

TEST Report

Not Available

OPERA

169 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

32.2 (2)

32.2

28.8 to 35.6

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.6 dyn/cm

Not Available

Not Available

TEST

28.8 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

154 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

154 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.25e-01 (4)

5.49e-02

3.10e-02 to 3.59e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.59e-01 mmHg

Not Available

Available

ACD/Labs

3.10e-02 mmHg

Not Available

Not Available

TEST

5.18e-02 mmHg

TEST Report

Not Available

OPERA

5.81e-02 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

3.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

3.66 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.91 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.91

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.67e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.67e-05 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.46 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.46

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

38.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

141 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

141 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

15.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

15.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

44.3 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.96e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.04e-01 (1)

- - - -

days

Bioconcentration Factor

-

32.3 (2)

-

32.3

-

9.45 to 55.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

44.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

44.3 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.96e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.96e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.04e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.04e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

32.3 (2)

32.3

9.45 to 55.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

55.2

Not Available

Available

OPERA

9.45

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3-Octyn-1-ol
Oct-3-yn-1-ol
14916-80-4 Active CAS-RN
EINECS 238-986-1
NSC 67251
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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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