1,2-Butadiene

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas162.2 ± 0.59kJ/molCmProsen, Maron, et al., 1951ALS
Δfgas165.4 ± 1.2kJ/molCcbProsen, Maron, et al., 1949ALS
Quantity Value Units Method Reference Comment
Δcgas-2593.8 ± 0.54kJ/molCmProsen, Maron, et al., 1951Corresponding Δfgas = 162.3 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcgas-2597.0 ± 1.2kJ/molCcbProsen, Maron, et al., 1949Corresponding Δfgas = 165.4 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
35.8350.Thermodynamics Research Center, 1997Recommended values are in close agreement with those obtained from earlier statistical thermodynamics calculation [ Kilpatrick J.E., 1949].; GT
45.63100.
54.41150.
62.51200.
75.00273.15
79.48298.15
79.81300.
97.62400.
113.74500.
127.62600.
139.54700.
149.8800.
159.8900.
166.51000.
173.31100.
179.11200.
184.21300.
188.61400.
192.41500.

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry 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: Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
liquid206.19J/mol*KN/AAston and Szasz, 1947 

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
122.80290.Aston and Szasz, 1947T = 14 to 282 K.

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry 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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil284.KN/AMajer and Svoboda, 1985 
Tboil291.7KN/AFeugeas and Giusti, 1968Uncertainty assigned by TRC = 2. K; TRC
Tboil284.06KN/AStreiff, Murphy, et al., 1946Uncertainty assigned by TRC = 0.3 K; TRC
Tboil283.5KN/AHurd and Meinert, 1931Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Tfus136.940KN/AStreiff, Murphy, et al., 1947Uncertainty assigned by TRC = 0.05 K; TRC
Tfus136.960KN/AStreiff, Murphy, et al., 1947Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Ttriple136.920KN/AAston and Szasz, 1947, 2Uncertainty assigned by TRC = 0.06 K; TRC
Ttriple136.950KN/AAston and Szasz, 1947, 2Uncertainty assigned by TRC = 0.05 K; TRC
Ttriple136.94KN/ATooke and Aston, 1945Uncertainty assigned by TRC = 0.08 K; TRC
Quantity Value Units Method Reference Comment
Δvap23.68kJ/molN/AMajer and Svoboda, 1985 
Δvap23.9kJ/molN/AReid, 1972AC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
24.623273.24N/AAston and Szasz, 1947P = 66.41 kPa; DH
24.02284.N/AMajer and Svoboda, 1985 
25.3276.AStephenson and Malanowski, 1987Based on data from 243. - 291. K.; AC
26.4228.AStephenson and Malanowski, 1987Based on data from 204. - 243. K.; AC
24.6 ± 0.3273.25CAston and Szasz, 1947, 3ALS
24.6 ± 0.1273.CAston and Szasz, 1947AC
25.2276.N/AStull, 1947Based on data from 184. - 291. K.; AC

Entropy of vaporization

ΔvapS (J/mol*K) Temperature (K) Reference Comment
90.11273.24Aston and Szasz, 1947P; DH

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

View plot Requires a JavaScript / HTML 5 canvas capable browser.

Temperature (K) A B C Reference Comment
184. - 291.73.78159941.601-42.565Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
6.9613136.92Aston and Szasz, 1947DH
6.95136.9Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
50.84136.92Aston and Szasz, 1947DH

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:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, 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 as indicated in comments:
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C4H5- + Hydrogen cation = 1,2-Butadiene

By formula: C4H5- + H+ = C4H6

Quantity Value Units Method Reference Comment
Δr1608. ± 8.8kJ/molG+TSN/Agas phase; Relative to dGacid(MeOH)= 375. Acid: MeCH=C=CH2; B
Quantity Value Units Method Reference Comment
Δr1574. ± 8.4kJ/molIMREN/Agas phase; Relative to dGacid(MeOH)= 375. Acid: MeCH=C=CH2; B

1,2-Butadiene = 1,3-Butadiene

By formula: C4H6 = C4H6

Quantity Value Units Method Reference Comment
Δr53.47 ± 0.67kJ/molCcbProsen, Maron, et al., 1949gas phase; ALS

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, 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

Gas Phase Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

IR spectrum
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

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

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 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 NIST Mass Spectrometry Data Center
State gas
Instrument HP-GC/MS/IRD

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, 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

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
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

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.
NIST MS number 18905

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.


References

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

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

Prosen, Maron, et al., 1951
Prosen, E.J.; Maron, F.W.; Rossini, F.D., Heats of combustion, formation, and insomerization of ten C4 hydrocarbons, J. Res. NBS, 1951, 46, 106-112. [all data]

Prosen, Maron, et al., 1949
Prosen, E.J.; Maron, F.W.; Rossini, F.D., Heat of isomerization of the two butadienes, J. Res. NBS, 1949, 42, 269-275. [all data]

Thermodynamics Research Center, 1997
Thermodynamics Research Center, Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]

Kilpatrick J.E., 1949
Kilpatrick J.E., Heats, equilibrium constants, and free energies of formation of the C3 to C5 diolefins, styrene, and the methylstyrenes, J. Res. Nat. Bur. Stand., 1949, 42, 225-240. [all data]

Aston and Szasz, 1947
Aston, J.G.; Szasz, G.J., The thermodynamics of butadiene-1,2 from calorimetric and spectroscopic data, J. Am. Chem. Soc., 1947, 69, 3108-3114. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Feugeas and Giusti, 1968
Feugeas, C.; Giusti, G.L., C. R. Acad. Sci. Paris, Ser. C, 1968, 267, 84. [all data]

Streiff, Murphy, et al., 1946
Streiff, A.J.; Murphy, E.T.; Cahill, J.C.; Soule, L.F.; Sedlak, V.A.; Willingham, C.B.; Rossini, F.D., , Am. Pet. Inst. Res. Proj. 6, unpublished, Natl. Bur. Stand., 1946. [all data]

Hurd and Meinert, 1931
Hurd, C.D.; Meinert, R.N., Synthesis and pyrolysis of methylallene and ethylacetylene, J. Am. Chem. Soc., 1931, 53, 289-300. [all data]

Streiff, Murphy, et al., 1947
Streiff, A.J.; Murphy, E.T.; Zimmerman, J.C.; Soule, L.F.; Sedlak, V.A.; Willingham, C.B.; Rossini, F.D., Purification, purity, and freezing points of n-decane, 4 alkylcyclopentanes 9 alkylcyclohexanes, 2 monoolefins, 1,2-butadiene, and 2-butyne of the API-standard and API-NBS series., J. Res. Natl. Bur. Stand. (U. S.), 1947, 39, 321. [all data]

Aston and Szasz, 1947, 2
Aston, J.G.; Szasz, G.J., The Thermodynamics of Butadiene-1,2 from Calorimetric and Spectroscopic Data, J. Am. Chem. Soc., 1947, 69, 3108. [all data]

Tooke and Aston, 1945
Tooke, J.W.; Aston, J.G., Solid Solutions in Hydrocarbon Systems, J. Am. Chem. Soc., 1945, 67, 2275. [all data]

Reid, 1972
Reid, Robert C., Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00, AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637 . [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]

Aston and Szasz, 1947, 3
Aston, J.G.; Szasz, G.J., The thermodynamics of butadiene-1,2 from calorimetric and spectroscopic data, J. Am. Chem. Soc., 1947, 69, 3108-31. [all data]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]


Notes

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