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2-Isopropylnaphthalene
2027-17-0 | DTXSID7051844

Searched by CAS-RN: Found 1 result for '2027-17-0'.

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Intrinsic Properties

Molecular Formula: C13H14

Average Mass: 170.255 g/mol

Monoisotopic Mass: 170.109550 g/mol

Structural Identifiers

IUPAC Name: 2-(Propan-2-yl)naphthalene

SMILES: CC(C)C1=CC2=CC=CC=C2C=C1

InChI String: InChI=1S/C13H14/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12/h3-10H,1-2H3

InChIKey: TVYVQNHYIHAJTD-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/DTXSID7051844 (accessed June 21, 2018), 2-Isopropylnaphthalene

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

-

4.56 (5)

-

4.63

-

4.03 to 4.79

-

Water Solubility

-

3.44e-05 (4)

-

3.30e-05

-

1.60e-05 to 5.57e-05

mol/L

Density

-

9.94e-01 (2)

-

9.94e-01

-

9.81e-01 to 1.01

g/cm^3

Flash Point

-

113 (2)

-

113

-

110 to 116

°C

Melting Point

14.5 (1)

14.2 (4)

-

8.96

14.5

6.08 to 32.8

°C

Boiling Point

268 (1)

262 (5)

-

268

268

231 to 273

°C

Surface Tension

-

35.7 (2)

-

35.7

-

35.0 to 36.3

dyn/cm

Thermal Conductivity

-

122 (1)

- - - -

mW/(m*K)

Vapor Pressure

5.18e-03 (1)

1.10e-02 (4)

-

9.84e-03

5.18e-03

1.57e-03 to 2.29e-02

mmHg

Viscosity

-

7.53 (1)

- - - -

cP

LogKoa: Octanol-Air

-

6.56 (1)

- - - - -

Henry's Law

-

5.44e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

58.3 (1)

- - - -

cm^3

Molar Volume

-

174 (1)

- - - -

cm^3

Polarizability

-

23.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.56 (5)

4.63

4.03 to 4.79

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.63

Not Available

Not Available

NICEATM

4.03

Not Available

Available

ACD/Labs Consensus

4.76

Not Available

Not Available

ACD/Labs

4.79

Not Available

Not Available

OPERA

4.60

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.44e-05 (4)

3.30e-05

1.60e-05 to 5.57e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.04e-05 mol/L

Not Available

Not Available

NICEATM

1.60e-05 mol/L

Not Available

Available

TEST

2.55e-05 mol/L

TEST Report

Not Available

OPERA

5.57e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.94e-01 (2)

9.94e-01

9.81e-01 to 1.01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.81e-01 g/cm^3

Not Available

Not Available

TEST

1.01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

113 (2)

113

110 to 116

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

110 °C

Not Available

Not Available

TEST

116 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

14.5 (1)

-

14.5

Predicted

14.2 (4)

8.96

6.08 to 32.8

Experimental

Source

Result

PhysPropNCCT

14.5 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

32.8 °C

Not Available

Not Available

NICEATM

6.08 °C

Not Available

Available

TEST

8.89 °C

TEST Report

Not Available

OPERA

9.03 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

268 (1)

-

268

Predicted

262 (5)

268

231 to 273

Experimental

Source

Result

PhysPropNCCT

268 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

273 °C

Not Available

Not Available

NICEATM

231 °C

Not Available

Available

ACD/Labs

268 °C

Not Available

Not Available

TEST

264 °C

TEST Report

Not Available

OPERA

271 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

35.7 (2)

35.7

35.0 to 36.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.3 dyn/cm

Not Available

Not Available

TEST

35.0 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

122 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

122 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

5.18e-03 (1)

-

5.18e-03

Predicted

1.10e-02 (4)

9.84e-03

1.57e-03 to 2.29e-02

Experimental

Source

Result

PhysPropNCCT

5.18e-03 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.29e-02 mmHg

Not Available

Available

ACD/Labs

1.29e-02 mmHg

Not Available

Not Available

TEST

1.57e-03 mmHg

TEST Report

Not Available

OPERA

6.78e-03 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

7.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.53 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.56

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.44e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.44e-04 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

58.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

58.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

174 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

174 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

23.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

3410 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.18e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

13.6 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

10.0 (1)

7.28 (1)

- - - -

days

Bioconcentration Factor

-

915 (3)

-

802

-

632 to 1310

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

3410 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3410 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.18e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.18e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

13.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

13.6 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental

10.0 (1)

-

-
Predicted

7.28 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

10.0 days

Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.28 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

915 (3)

802

632 to 1310

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

632

Not Available

Available

TEST

802

TEST Report

Not Available

OPERA

1310

OPERA Model Report

Available

Found 11 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Isopropylnaphthalene
2-(Propan-2-yl)naphthalene
Naphthalene, 2-(1-methylethyl)-
2027-17-0 Active CAS-RN
4-05-00-01723 Beilstein Registry Number
BRN 1099059
EINECS 217-976-0
beta-Isopropylnaphthalene
2-(1-Methylethyl)naphthalene
NSC 166466
UNII-4DTR9UN8SR FDA Registry Number
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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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