Heptane, 2-bromo- - The NIST WebBook

Heptane, 2-bromo-

• Formula: C7H15Br
• Molecular weight: 179.098
• IUPAC Standard InChI: InChI=1S/C7H15Br/c1-3-4-5-6-7(2)8/h7H,3-6H2,1-2H3 Copy
• IUPAC Standard InChIKey: HLAUCEOFCOXKNF-UHFFFAOYSA-N Copy
• CAS Registry Number: 1974-04-5
• Chemical structure: This structure is also available as a 2d Mol file or as a computed 3d SD file View 3d structure (requires JavaScript / HTML 5)
• Other names: 2-Bromoheptane; 2-Heptyl bromide
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• Information on this page:
  • Phase change data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
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Phase change data

Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments: TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director BS - Robert L. Brown and Stephen E. Stein AC - William E. Acree, Jr., James S. Chickos

Quantity	Value	Units	Method	Reference	Comment
Tboil	439.	K	N/A	Schirm and Bessendorf, 1942	Uncertainty assigned by TRC = 3. K; TRC

Reduced pressure boiling point

Tboil (K)	Pressure (bar)	Reference	Comment
338.2	0.028	Aldrich Chemical Company Inc., 1990	BS

Enthalpy of vaporization

ΔvapH (kJ/mol)	Temperature (K)	Method	Reference	Comment
45.0	348.	A	Stephenson and Malanowski, 1987	Based on data from 333. to 440. K. See also Dykyj, Svoboda, et al., 1999.; AC

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IR Spectrum

Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Gas Phase Spectrum

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Additional Data

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Owner	NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
Origin	Sadtler Research Labs Under US-EPA Contract
State	gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .

Mass spectrum (electron ionization)

Go To: Top, Phase change data, IR Spectrum, Gas Chromatography, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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For Zoom

1.) Enter the desired X axis range (e.g., 100, 200)

2.) Check here for automatic Y scaling

3.) Press here to zoom

• Plot
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Help

The interactive spectrum display requires a browser with JavaScript and HTML 5 canvas support.

Select a region with data to zoom. Select a region with no data or click the mouse on the plot to revert to the orginal display.

Credits

The following components were used in generating the plot:

• jQuery
• jQuery UI
• Flot
• Plugins for Flot:
  • Resize (distributed with Flot)
  • Selection (distributed with Flot)
  • Axis labels
  • Labels ( Modified by NIST for use in this application)

Additonal code used was developed at NIST: jcamp-dx.js and jcamp-plot.js.

Use or mention of technologies or programs in this web site is not intended to imply recommendation or endorsement by the National Institute of Standards and Technology, nor is it intended to imply that these items are necessarily the best available for the purpose.

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

Due to licensing restrictions, this spectrum cannot be downloaded.

Owner	NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
Origin	RADIAN CORP
NIST MS number	70975

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Gas Chromatography

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	Apiezon L	100.	1037.	Castello and D'Amato, 1985	He, Chromosorb W AW DMCS; Column length: 3. m
Packed	Apiezon L	125.	1047.	Castello and D'Amato, 1985	He, Chromosorb W AW DMCS; Column length: 3. m
Packed	Apiezon L	75.	1026.	Castello and D'Amato, 1985	He, Chromosorb W AW DMCS; Column length: 3. m

Kovats' RI, polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	Carbowax 20M	100.	1175.	Castello and D'Amato, 1985	He, Chromosorb W AW DMCS; Column length: 3. m
Packed	Carbowax 20M	125.	1185.	Castello and D'Amato, 1985	He, Chromosorb W AW DMCS; Column length: 3. m
Packed	Carbowax 20M	75.	1164.	Castello and D'Amato, 1985	He, Chromosorb W AW DMCS; Column length: 3. m

Normal alkane RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	Apiezon L	130.	986.	Arruda, Junkes, et al., 2008

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1173.	Peng, Yang, et al., 1991	Program: not specified

References

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Schirm and Bessendorf, 1942 Schirm, M.; Bessendorf, H., Constitution of the Hydrocarbon C16H32 which is the bases of the Sparteine Molecule, Arch. Pharm. Ber. Dtsch. Pharm., 1942, 280, 64. [all data]

Aldrich Chemical Company Inc., 1990 Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Stephenson and Malanowski, 1987 Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Dykyj, Svoboda, et al., 1999 Dykyj, J.; Svoboda, J.; Wilhoit, R.C.; Frenkel, M.L.; Hall, K.R., Vapor Pressure of Chemicals: Part A. Vapor Pressure and Antoine Constants for Hydrocarbons and Sulfur, Selenium, Tellurium and Hydrogen Containing Organic Compounds, Springer, Berlin, 1999, 373. [all data]

Castello and D'Amato, 1985 Castello, G.; D'Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 1985, 324, 363-371, https://doi.org/10.1016/S0021-9673(01)81335-2 . [all data]

Arruda, Junkes, et al., 2008 Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 2008, 22, 3-4, 186-194, https://doi.org/10.1002/cem.1121 . [all data]

Peng, Yang, et al., 1991 Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F . [all data]

Notes

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References

• Symbols used in this document:

  Tboil	Boiling point
  ΔvapH	Enthalpy of vaporization

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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