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1-Nitrobutane
627-05-4 | DTXSID8020967

Searched by Approved Name: Found 1 result for '1-Nitrobutane'.

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Intrinsic Properties

Molecular Formula: C4H9NO2

Average Mass: 103.121 g/mol

Monoisotopic Mass: 103.063329 g/mol

Structural Identifiers

IUPAC Name: 1-Nitrobutane

SMILES: CCCC[N+]([O-])=O

InChI String: InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3

InChIKey: NALZTFARIYUCBY-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/DTXSID8020967 (accessed July 20, 2018), 1-Nitrobutane

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

1.47 (1)

1.39 (5)

-

1.40

1.47

1.28 to 1.48

-

Water Solubility

4.46e-02 (1)

4.34e-02 (4)

-

4.10e-02

4.46e-02

2.17e-02 to 6.99e-02

mol/L

Density

-

9.78e-01 (2)

-

9.78e-01

-

9.61e-01 to 9.96e-01

g/cm^3

Flash Point

-

45.2 (2)

-

45.2

-

42.6 to 47.8

°C

Melting Point

-81.3 (2)

-32.9 (4)

-81.3

-35.6

-81.3

-46.4 to -13.9

°C

Boiling Point

153 (1)

147 (5)

-

148

153

138 to 154

°C

Surface Tension

-

29.6 (2)

-

29.6

-

29.3 to 29.9

dyn/cm

Thermal Conductivity

-

157 (1)

- - - -

mW/(m*K)

Vapor Pressure

3.79 (1)

4.71 (4)

-

4.89

3.79

2.82 to 6.23

mmHg

Viscosity

-

8.32e-01 (1)

- - - -

cP

LogKoa: Octanol-Air

-

3.03 (1)

- - - - -

Henry's Law

-

3.00e-05 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.41 (1)

- - - - -

Molar Refractivity

-

26.6 (1)

- - - -

cm^3

Molar Volume

-

107 (1)

- - - -

cm^3

Polarizability

-

10.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

1.47 (1)

-

1.47

Predicted

1.39 (5)

1.40

1.28 to 1.48

Experimental

Source

Result

PhysPropNCCT

1.47

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.44

Not Available

Not Available

NICEATM

1.48

Not Available

Available

ACD/Labs Consensus

1.28

Not Available

Not Available

ACD/Labs

1.40

Not Available

Not Available

OPERA

1.35

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

4.46e-02 (1)

-

4.46e-02

Predicted

4.34e-02 (4)

4.10e-02

2.17e-02 to 6.99e-02

Experimental

Source

Result

PhysPropNCCT

4.46e-02 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.51e-02 mol/L

Not Available

Not Available

NICEATM

2.17e-02 mol/L

Not Available

Available

TEST

5.69e-02 mol/L

TEST Report

Not Available

OPERA

6.99e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.78e-01 (2)

9.78e-01

9.61e-01 to 9.96e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.61e-01 g/cm^3

Not Available

Not Available

TEST

9.96e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

45.2 (2)

45.2

42.6 to 47.8

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.8 °C

Not Available

Not Available

TEST

42.6 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

-81.3 (2)

-81.3

-81.3

Predicted

-32.9 (4)

-35.6

-46.4 to -13.9

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

-81.3 °C

PhysPropNCCT

-81.3 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-13.9 °C

Not Available

Not Available

NICEATM

-38.1 °C

Not Available

Available

TEST

-33.2 °C

TEST Report

Not Available

OPERA

-46.4 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

153 (1)

-

153

Predicted

147 (5)

148

138 to 154

Experimental

Source

Result

PhysPropNCCT

153 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

138 °C

Not Available

Not Available

NICEATM

154 °C

Not Available

Available

ACD/Labs

153 °C

Not Available

Not Available

TEST

148 °C

TEST Report

Not Available

OPERA

144 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

29.6 (2)

29.6

29.3 to 29.9

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.3 dyn/cm

Not Available

Not Available

TEST

29.9 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

157 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

157 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

3.79 (1)

-

3.79

Predicted

4.71 (4)

4.89

2.82 to 6.23

Experimental

Source

Result

PhysPropNCCT

3.79 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.82 mmHg

Not Available

Available

ACD/Labs

4.38 mmHg

Not Available

Not Available

TEST

5.40 mmHg

TEST Report

Not Available

OPERA

6.23 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

8.32e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

8.32e-01 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

3.03 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.03

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.00e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.00e-05 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.41

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

26.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

26.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

107 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

107 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

10.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

10.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

17.7 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

1.50e-12 (1)

1.21e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.46 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.31e-01 (1)

- - - -

days

Bioconcentration Factor

-

4.08 (2)

-

4.08

-

2.04 to 6.13

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

17.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

17.7 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental

1.50e-12 (1)

-

-
Predicted

1.21e-12 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

1.50e-12 cm3/molecule*sec

Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.21e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.46 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.46 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.31e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.31e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

4.08 (2)

4.08

2.04 to 6.13

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.04

Not Available

Available

OPERA

6.13

OPERA Model Report

Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Nitrobutane
Butane, 1-nitro-
627-05-4 Active CAS-RN
4-01-00-00277 Beilstein Registry Number
BRN 1743017
EINECS 210-980-3
NSC 3648
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

6373rd highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.09e-07

5.93e-06

Ages 12-19

7.33e-08

4.27e-06

Ages 20-65

6.91e-08

5.81e-06

Ages 65+

6.09e-08

4.20e-06

BMI > 30

4.99e-08

4.91e-06

BMI < 30

9.78e-08

5.88e-06

Repro. Age Females

7.67e-08

5.08e-06

Females

6.48e-08

4.94e-06

Males

6.34e-08

5.63e-06

Total

7.72e-08

5.93e-06

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Executive Summary

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