Crotonic acid

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Gas phase thermochemistry data

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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
Δfgas-88.07 ± 0.33kcal/molCcbVan-chin-syan, Kochubei, et al., 1996 

Condensed phase thermochemistry data

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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
Δfsolid-105.3 ± 0.31kcal/molCcbVan-chin-syan, Kochubei, et al., 1996 
Quantity Value Units Method Reference Comment
Δcsolid-475.81 ± 0.24kcal/molCcbVan-chin-syan, Kochubei, et al., 1996Corresponding Δfsolid = -105.3 kcal/mol (simple calculation by NIST; no Washburn corrections)
Δcsolid-477.8kcal/molCcbSwietoslawski and Starczewska, 1928Heat of combustion corrected for constant pressure; Corresponding Δfsolid = -103.3 kcal/mol (simple calculation by NIST; no Washburn corrections)

Phase change data

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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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Tfus239.4KN/AAnonymous, 1955Uncertainty assigned by TRC = 0.6 K; TRC
Tfus345.KN/ATimmermans, 1935Uncertainty assigned by TRC = 1.5 K; TRC
Tfus341.KN/ABruner, 1894Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Δsub17.3 ± 0.1kcal/molCVan-chin-syan, Kochubei, et al., 1996ALS
Δsub17.3kcal/molN/AVan-chin-syan, Kochubei, et al., 1996DRB

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

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

Data compiled by: Coblentz Society, Inc.

Condensed Phase Spectrum

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IR spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner Copyright (C) 1987 by the Coblentz Society
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin DOW CORNING CORP.
Source reference COBLENTZ NO. 5566
Date 1967/02/28
Name(s) (2E)-2-butenoic acid
2-Butenoic acid
State SOLID (KBr DISC)
Instrument PERKIN-ELMER 521 (GRATING)
Instrument parameters FILTERS AT 3150, 2500, 2000, 1150, 700, 410. GRATING CHANGES: 2000, 630
Resolution 2
Melting point 71 C
Boiling point 183 C

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


Mass spectrum (electron ionization)

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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

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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 Japan AIST/NIMC Database- Spectrum MS-NW- 599
NIST MS number 228094

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

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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

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

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Column type Active phase I Reference Comment
CapillaryHP-101986.Politeo, Jukic, et al., 200725. m/0.20 mm/0.20 μm, Helium, 70. C @ 2. min, 3. K/min, 200. C @ 15. min

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

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Column type Active phase I Reference Comment
CapillaryHP-20M1708.Politeo, Jukic, et al., 200750. m/0.20 mm/0.20 μm, Helium, 70. C @ 4. min, 4. K/min, 180. C @ 15. min
CapillaryHP-20M1709.Politeo, Jukic, et al., 2007, 250. m/0.2 mm/0.2 μm, He, 70. C @ 4. min, 4. K/min, 180. C @ 15. min
CapillaryDB-Wax1773.Shiratsuchi, Shimoda, et al., 199360. m/0.25 mm/0.25 μm, 50. C @ 4. min, 2. K/min, 230. C @ 30. min
CapillaryDB-Wax1773.Shiratsuchi, Shimoda, et al., 199360. m/0.25 mm/0.25 μm, 50. C @ 4. min, 2. K/min, 230. C @ 30. min

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax1744.Parada, Duque, et al., 200030. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min, 240. C @ 10. min
CapillaryDB-Wax1763.Parada, Duque, et al., 200030. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min, 240. C @ 10. min
CapillaryDB-Wax1744.Parada and Duque, 199830. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min, 240. C @ 10. min
CapillaryDB-Wax1746.Parada and Duque, 199830. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min, 240. C @ 10. min

References

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

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

Van-chin-syan, Kochubei, et al., 1996
Van-chin-syan, Yu.Ya.; Kochubei, V.V.; Sergeev, V.V.; Raevskii, Yu.A.; Gerasimchuk, S.I.; Kotovich, Kh.Z., Thermodynamic properties of some acids and aldehydes of the acrylic series, Sov. J. Chem. Phys. (Engl. Transl.), 1996, 70, 1789-1794, In original 1932. [all data]

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]

Anonymous, 1955
Anonymous, R., , Am. Pet. Inst. Res. Proj. 45, Tech. Rep. 14, No. 1, Ohio State Univ., 1955. [all data]

Timmermans, 1935
Timmermans, J., Researches in Stoichiometry. I. The Heat of Fusion of Organic Compounds., Bull. Soc. Chim. Belg., 1935, 44, 17-40. [all data]

Bruner, 1894
Bruner, L., The heats of fusion of some organic compounds, Ber. Dtsch. Chem. Ges., 1894, 27, 2102. [all data]

Politeo, Jukic, et al., 2007
Politeo, O.; Jukic, M.; Milos, M., Chemical Composition and Antioxidant Activity of Free Volatile Aglycones from Laurel (Laurus nobilis L.) Compared to Its Essential Oil, Croatica Chem. Acta, 2007, 80, 1, 121-126. [all data]

Politeo, Jukic, et al., 2007, 2
Politeo, O.; Jukic, M.; Milos, M., Chemical composition and antioxidant capacity of free volatile aglycones from basil (Ocimum basilicum L.) compared with its essential oil, Food Chem., 2007, 101, 1, 379-385, https://doi.org/10.1016/j.foodchem.2006.01.045 . [all data]

Shiratsuchi, Shimoda, et al., 1993
Shiratsuchi, H.; Shimoda, M.; Minegishi, Y.; Osajima, Y., Isolation and identification of volatile flavor compounds in nonfermented coarse-cut sausage. Flavor as a quality factor of nonfermented sausage. 1, J. Agric. Food Chem., 1993, 41, 4, 647-652, https://doi.org/10.1021/jf00028a027 . [all data]

Parada, Duque, et al., 2000
Parada, F.; Duque, C.; Fujimoto, Y., Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors in Melón de olor fruit pulp (Sicana odorifera), J. Agric. Food Chem., 2000, 48, 12, 6200-6204, https://doi.org/10.1021/jf0007232 . [all data]

Parada and Duque, 1998
Parada, F.; Duque, C., Studies on the aroma of piñuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors, J. Hi. Res. Chromatogr., 1998, 21, 10, 577-581, https://doi.org/10.1002/(SICI)1521-4168(19981001)21:10<577::AID-JHRC577>3.0.CO;2-V . [all data]


Notes

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