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Condensed phase thermochemistry data

Go To: Top, Phase change data, 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltacliquid-1325.18kcal/molCcbSwietoslawski and Starczewska, 1928Heat of combustion corrected for constant pressure; Corresponding «DELTA»fliquid = -25.22 kcal/mol (simple calculation by NIST; no Washburn corrections)

Phase change data

Go To: Top, Condensed phase thermochemistry data, 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil508.KN/AAmerican Tokyo Kasei, 1988BS
Tboil506.KN/ALevy and Dvoleitzska-Gombinska, 1931Uncertainty assigned by TRC = 4. K; TRC
Quantity Value Units Method Reference Comment
Tfus295.KN/ALouguinine and Dupont, 1911Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Deltavap14.8kcal/molGCvan Roon, Parsons, et al., 2002AC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


IR Spectrum

Go To: Top, Condensed phase thermochemistry data, 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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IR spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Download spectrum in JCAMP-DX format.

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, Condensed phase thermochemistry data, 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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Mass spectrum
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Additional Data

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

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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 NIST Mass Spectrometry Data Center, 1998.
NIST MS number 291536

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


Gas Chromatography

Go To: Top, Condensed phase thermochemistry data, 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, temperature ramp

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Column type Active phase I Reference Comment
CapillarySE-541279.Rembold, Wallner, et al., 198930. m/0.25 mm/0.25 «mu»m, He, 0. C @ 12. min, 12. K/min; Tend: 250. C

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5MS1289.3Zeng, Zhao, et al., 200730. m/0.25 mm/0.25 «mu»m, He, 4. K/min; Tstart: 80. C; Tend: 300. C
CapillaryHP-5MS1283.5Zhao C.X., Li, et al., 200630. m/0.25 mm/0.25 «mu»m, He, 4. K/min; Tstart: 80. C; Tend: 300. C
CapillaryDB-11264.Kim, 200160. m/0.32 mm/1. «mu»m, He, 40. C @ 5. min, 2. K/min; Tend: 220. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillarySE-541288.Zimmermann and Schieberle, 200030. m/0.25 mm/0.25 «mu»m, He; Program: 35C(2min) => 40C/min => 60C => 6C/min => 180C 20C/min => 240C(10min)

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillarySupelcowax-101834.Chung, Yung, et al., 200160. m/0.25 mm/0.25 «mu»m, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min
CapillaryDB-Wax1817.Fröhlich, Duque, et al., 198930. m/0.25 mm/0.25 «mu»m, He, 50. C @ 3. min, 4. K/min; Tend: 250. C
CapillaryDB-Wax1819.Fröhlich, Duque, et al., 198930. m/0.25 mm/0.25 «mu»m, He, 50. C @ 3. min, 4. K/min; Tend: 250. C

Van Den Dool and Kratz RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryFFAP1847.Zimmermann and Schieberle, 200030. m/0.25 mm/0.25 «mu»m, He; Program: 35C(2min) => 40C/min => 60C => 6C/min => 180C 20C/min => 240C(10min)

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-11257.Xu, Tang, et al., 201030. m/0.25 mm/0.25 «mu»m, Helium, 50. C @ 2. min, 4. K/min, 220. C @ 2. min
CapillaryHP-5 MS1286.Zhao, Zeng, et al., 200930. m/0.25 mm/0.25 «mu»m, Helium, 4. K/min; Tstart: 50. C; Tend: 280. C
CapillaryOV-1011269.Zenkevich and Kulikova, 1993He, 3. K/min; Column length: 54. m; Column diameter: 0.26 mm; Tstart: 50. C; Tend: 230. C

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryOV-11251.Chen and Li, 2011Helium; Column length: 30. m; Column diameter: 0.25 mm; Program: 40 0C 2 0C/min -> 120 0C 10 0C/min -> 230 0C (15 min)
CapillaryDB-11283.Xu, Tang, et al., 201030. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillarySE-521285.Tognolini, Barocelli, et al., 200630. m/0.32 mm/0.15 «mu»m, He; Program: 45C => 1C/min => 100C => 5C/min => 250C (10min)

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax1809.Singh, Kumar, et al., 200760. m/0.25 mm/0.25 «mu»m, He, 5. K/min; Tstart: 40. C; Tend: 180. C
CapillaryDB-Wax1815.Lee, Umano, et al., 200530. m/0.25 mm/0.25 «mu»m, He, 3. K/min, 180. C @ 40. min; Tstart: 50. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1808.Saura, LAencina, et al., 2003Helium; Column length: 50. m; Column diameter: 0.70 mm; Program: not specified
CapillaryFFAP1822.Reddy, Angers, et al., 199825. m/0.2 mm/0.33 «mu»m, H2; Program: 40C(5min) => 4C/min => 170C => 8C/min => 240C (12min)

References

Go To: Top, Condensed phase thermochemistry data, 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.

Swietoslawski and Starczewska, 1928
Swietoslawski, W.; Starczewska, H., Influence of certain corrections on the results of measurements of the heat of combustion of organic substances, Bull. Int. Acad. Pol. Sci. Lett. Cl. Med., 1928, 85-97. [all data]

American Tokyo Kasei, 1988
American Tokyo Kasei, TCI American Organic Chemical 88/89 Catalog, American Tokyo Kasei, Portland, OR, 1988, 1610. [all data]

Levy and Dvoleitzska-Gombinska, 1931
Levy, J.; Dvoleitzska-Gombinska, Affinity Capacities and Migration Tendencies XI. Comparison of the Affinity Capacities of Aryl and Alkyl Radicals, Bull. Soc. Chim. Fr., 1931, 49, 1765-6. [all data]

Louguinine and Dupont, 1911
Louguinine, W.; Dupont, G., The heat of fusion of substances which melt at ordinary temperatures., Bull. Soc. Chim. Fr., 1911, 9, 219-224. [all data]

van Roon, Parsons, et al., 2002
van Roon, André; Parsons, John R.; Govers, Harrie A.J., Gas chromatographic determination of vapour pressure and related thermodynamic properties of monoterpenes and biogenically related compounds, Journal of Chromatography A, 2002, 955, 1, 105-115, https://doi.org/10.1016/S0021-9673(02)00200-5 . [all data]

Rembold, Wallner, et al., 1989
Rembold, H.; Wallner, P.; Nitz, S.; Kollmannsberger, H.; Drawert, F., Volatile components of chickpea (Cicer arietinum L.) seed, J. Agric. Food Chem., 1989, 37, 3, 659-662, https://doi.org/10.1021/jf00087a018 . [all data]

Zeng, Zhao, et al., 2007
Zeng, Y.-X.; Zhao, C.-X.; Liang, Y.-Z.; Yang, H.; Fang, H.-Z.; Yi, L.-Z.; Zeng, Z.-D., Comparative analysis of volatile components from Clematis species growing in China, Anal. Chim. Acta., 2007, 595, 1-2, 328-339, https://doi.org/10.1016/j.aca.2006.12.022 . [all data]

Zhao C.X., Li, et al., 2006
Zhao C.X.; Li, X.N.; Liang Y.Z.; Fang H.Z.; Huang L.F.; Guo F.Q., Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods, Chemom. Intell. Lab. Syst., 2006, 82, 1-2, 218-228, https://doi.org/10.1016/j.chemolab.2005.08.008 . [all data]

Kim, 2001
Kim, J.S., Einfluss der Temperatur beim Rösten von Sesam auf Aroma und antioxidative Eigenschaften des Öls, PhD Thesis, Technischen Universität Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151. [all data]

Zimmermann and Schieberle, 2000
Zimmermann, M.; Schieberle, P., Important odorants of sweet bell pepper powder (Capsicum annuum cv. annuum): differences between samples of Hungarian and Morrocan origin, Eur. Food Res. Technol., 2000, 211, 3, 175-180, https://doi.org/10.1007/s002170050019 . [all data]

Chung, Yung, et al., 2001
Chung, H.Y.; Yung, I.K.S.; Kim, J.-S., Comparison of volatile components in dried scallops (Chlamys farreri and Patinopecten yessoensis) prepared by boiling and steaming methods, J. Agric. Food Chem., 2001, 49, 1, 192-202, https://doi.org/10.1021/jf000692a . [all data]

Fröhlich, Duque, et al., 1989
Fröhlich, O.; Duque, C.; Schreier, P., Volatile constituents of curuba (Passiflora mollissima) fruit, J. Agric. Food Chem., 1989, 37, 2, 421-425, https://doi.org/10.1021/jf00086a033 . [all data]

Xu, Tang, et al., 2010
Xu, X.; Tang, Z.; Liang, Y., Comparative analysis of plant essential oils by GC-MS coupled with integrated chemometric resolution methods, Anal. Methods, 2010, 2, 4, 359-367, https://doi.org/10.1039/b9ay00213h . [all data]

Zhao, Zeng, et al., 2009
Zhao, C.; Zeng, Y.; Wan, M.; Li, R.; Liang, Y.; Li, C.; Zeng, Z.; Chau, F.-T., Comparative analysis of essential oils from eight herbal medicines with pungent flavor and cool nature by GC-MS and chemometric resolution methods, J. Sep. Sci., 2009, 32, 4, 660-670, https://doi.org/10.1002/jssc.200800484 . [all data]

Zenkevich and Kulikova, 1993
Zenkevich, I.G.; Kulikova, S.N., GC-MS Analysis of Products of Reactions of Unsaturated Compounds with Dimethyl Disulfide for Determination of Position of Double Bonds C=C, Vestnik St. Petersburg University. Ser. phys-khim., 1993, 2, 59-69. [all data]

Chen and Li, 2011
Chen, S.; Li, X., Analysis of common volatile constituents between herbal pair Ephedra Sinica Stapf-Zingiber offoconale Rosc. and its single herb by GC-MS combined with AMWFA method, 2011, retrieved from http://www.webmedcentral.com. [all data]

Tognolini, Barocelli, et al., 2006
Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M., Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity, Life Sciences, 2006, 78, 13, 1419-1432, https://doi.org/10.1016/j.lfs.2005.07.020 . [all data]

Singh, Kumar, et al., 2007
Singh, B.; Kumar, R.; Bhandari, S.; Pathania, S.; Lal, B., Volatile constituents of natural Boswellia serrata oleo-gum-resin and commercial samples, Flavour Fragr. J., 2007, 22, 2, 145-147, https://doi.org/10.1002/ffj.1772 . [all data]

Lee, Umano, et al., 2005
Lee, S.-J.; Umano, K.; Shibamoto, T.; Lee, K.-G., Identification of volatile components in basil (Ocimum basilicum L.) and thyme leaves (Thymus vulgaris L.) and their antioxidant properties, Food Chem., 2005, 91, 1, 131-137, https://doi.org/10.1016/j.foodchem.2004.05.056 . [all data]

Saura, LAencina, et al., 2003
Saura, D.; LAencina, J.; Perez-Lopez, A.J.; Lizama, V.; Carbonell-Barrachina, A.A., Aroma of canned peach halves acidified with clarified lemon juice, J. Food Sci., 2003, 68, 3, 1080-1085, https://doi.org/10.1111/j.1365-2621.2003.tb08292.x . [all data]

Reddy, Angers, et al., 1998
Reddy, M.V.B.; Angers, P.; Gosselin, A.; Arul, J., Characterization and use of essential oil from Thymus vulgaris against Botrytis cinerea and Rhizopus stolonifer in strawberry fruits, Phytochemistry, 1998, 47, 8, 1515-1520, https://doi.org/10.1016/S0031-9422(97)00795-4 . [all data]


Notes

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