1,2-Butadiene

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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 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
Δfgas38.77 ± 0.14kcal/molCmProsen, Maron, et al., 1951ALS
Δfgas39.53 ± 0.28kcal/molCcbProsen, Maron, et al., 1949ALS
Quantity Value Units Method Reference Comment
Δcgas-619.93 ± 0.13kcal/molCmProsen, Maron, et al., 1951Corresponding Δfgas = 38.78 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcgas-620.69 ± 0.28kcal/molCcbProsen, Maron, et al., 1949Corresponding Δfgas = 39.54 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
8.56450.Thermodynamics Research Center, 1997Recommended values are in close agreement with those obtained from earlier statistical thermodynamics calculation [ Kilpatrick J.E., 1949].; GT
10.91100.
13.00150.
14.94200.
17.93273.15
19.00298.15
19.08300.
23.33400.
27.185500.
30.502600.
33.351700.
35.80800.
38.19900.
39.791000.
41.421100.
42.811200.
44.021300.
45.081400.
45.981500.

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: Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
liquid49.281cal/mol*KN/AAston and Szasz, 1947 

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
29.350290.Aston and Szasz, 1947T = 14 to 282 K.

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
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
Δvap5.660kcal/molN/AMajer and Svoboda, 1985 
Δvap5.71kcal/molN/AReid, 1972AC

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
5.8850273.24N/AAston and Szasz, 1947P = 66.41 kPa; DH
5.741284.N/AMajer and Svoboda, 1985 
6.05276.AStephenson and Malanowski, 1987Based on data from 243. to 291. K.; AC
6.31228.AStephenson and Malanowski, 1987Based on data from 204. to 243. K.; AC
5.88 ± 0.06273.25CAston and Szasz, 1947, 3ALS
5.88 ± 0.02273.CAston and Szasz, 1947AC
6.02276.N/AStull, 1947Based on data from 184. to 291. K.; AC

Entropy of vaporization

ΔvapS (cal/mol*K) Temperature (K) Reference Comment
21.54273.24Aston and Szasz, 1947P; DH

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
184. to 291.73.77588941.601-42.565Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
1.6638136.92Aston and Szasz, 1947DH
1.66136.9Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
12.15136.92Aston 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

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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:
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
Δr384.3 ± 2.1kcal/molG+TSN/Agas phase; Relative to dGacid(MeOH)= 375. Acid: MeCH=C=CH2; B
Quantity Value Units Method Reference Comment
Δr376.2 ± 2.0kcal/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
Δr12.78 ± 0.16kcal/molCcbProsen, Maron, et al., 1949gas phase; ALS

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

Gas Phase Spectrum

1,2-Butadiene

Uv/vis Spectrum

170.0
172.5
175.0
177.5
180.0
182.5
185.0
187.5
190.0
192.5
195.0
197.5
2.75
3.00
3.25
3.50
3.75
4.00
4.25
4.50
Wavelength (nm)
Logarithm epsilon

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

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 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, UV/Visible 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

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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.
NIST MS number 18905

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UV/Visible 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: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Jones and Taylor, 1955
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 2454
Instrument Beckman DU
Melting point -136.2
Boiling point 10.9

References

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

Jones and Taylor, 1955
Jones, L.C., Jr.; Taylor, L.W., Far ultraviolet absorption spectra of unsaturated and aromatic hydrocarbons, Anal. Chem., 1955, 27, 2, 228-237. [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), UV/Visible spectrum, References