1,2-Butadiene
- Formula: C4H6
- Molecular weight: 54.0904
- IUPAC Standard InChIKey: QNRMTGGDHLBXQZ-UHFFFAOYSA-N
- CAS Registry Number: 590-19-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Allene, methyl-; Methylallene; CH2=C=CHCH3; Buta-1,2-diene
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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 |
---|---|---|---|---|---|
ΔfH°gas | 38.77 ± 0.14 | kcal/mol | Cm | Prosen, Maron, et al., 1951 | ALS |
ΔfH°gas | 39.53 ± 0.28 | kcal/mol | Ccb | Prosen, Maron, et al., 1949 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -619.93 ± 0.13 | kcal/mol | Cm | Prosen, Maron, et al., 1951 | Corresponding ΔfHºgas = 38.78 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°gas | -620.69 ± 0.28 | kcal/mol | Ccb | Prosen, Maron, et al., 1949 | Corresponding ΔfHºgas = 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 |
---|---|---|---|
8.564 | 50. | Thermodynamics Research Center, 1997 | Recommended values are in close agreement with those obtained from earlier statistical thermodynamics calculation [ Kilpatrick J.E., 1949].; GT |
10.91 | 100. | ||
13.00 | 150. | ||
14.94 | 200. | ||
17.93 | 273.15 | ||
19.00 | 298.15 | ||
19.08 | 300. | ||
23.33 | 400. | ||
27.185 | 500. | ||
30.502 | 600. | ||
33.351 | 700. | ||
35.80 | 800. | ||
38.19 | 900. | ||
39.79 | 1000. | ||
41.42 | 1100. | ||
42.81 | 1200. | ||
44.02 | 1300. | ||
45.08 | 1400. | ||
45.98 | 1500. |
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 |
---|---|---|---|---|---|
S°liquid | 49.281 | cal/mol*K | N/A | Aston and Szasz, 1947 |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
29.350 | 290. | Aston and Szasz, 1947 | T = 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 |
---|---|---|---|---|---|
Tboil | 284. | K | N/A | Majer and Svoboda, 1985 | |
Tboil | 291.7 | K | N/A | Feugeas and Giusti, 1968 | Uncertainty assigned by TRC = 2. K; TRC |
Tboil | 284.06 | K | N/A | Streiff, Murphy, et al., 1946 | Uncertainty assigned by TRC = 0.3 K; TRC |
Tboil | 283.5 | K | N/A | Hurd and Meinert, 1931 | Uncertainty assigned by TRC = 0.5 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 136.940 | K | N/A | Streiff, Murphy, et al., 1947 | Uncertainty assigned by TRC = 0.05 K; TRC |
Tfus | 136.960 | K | N/A | Streiff, Murphy, et al., 1947 | Uncertainty assigned by TRC = 0.02 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 136.920 | K | N/A | Aston and Szasz, 1947, 2 | Uncertainty assigned by TRC = 0.06 K; TRC |
Ttriple | 136.950 | K | N/A | Aston and Szasz, 1947, 2 | Uncertainty assigned by TRC = 0.05 K; TRC |
Ttriple | 136.94 | K | N/A | Tooke and Aston, 1945 | Uncertainty assigned by TRC = 0.08 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 5.660 | kcal/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 5.71 | kcal/mol | N/A | Reid, 1972 | AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
5.8850 | 273.24 | N/A | Aston and Szasz, 1947 | P = 66.41 kPa; DH |
5.741 | 284. | N/A | Majer and Svoboda, 1985 | |
6.05 | 276. | A | Stephenson and Malanowski, 1987 | Based on data from 243. to 291. K.; AC |
6.31 | 228. | A | Stephenson and Malanowski, 1987 | Based on data from 204. to 243. K.; AC |
5.88 ± 0.06 | 273.25 | C | Aston and Szasz, 1947, 3 | ALS |
5.88 ± 0.02 | 273. | C | Aston and Szasz, 1947 | AC |
6.02 | 276. | N/A | Stull, 1947 | Based on data from 184. to 291. K.; AC |
Entropy of vaporization
ΔvapS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
21.54 | 273.24 | Aston and Szasz, 1947 | P; 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 291.7 | 3.77588 | 941.601 | -42.565 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
1.6638 | 136.92 | Aston and Szasz, 1947 | DH |
1.66 | 136.9 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
12.15 | 136.92 | Aston and Szasz, 1947 | DH |
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- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 384.3 ± 2.1 | kcal/mol | G+TS | N/A | gas phase; Relative to dGacid(MeOH)= 375. Acid: MeCH=C=CH2; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 376.2 ± 2.0 | kcal/mol | IMRE | N/A | gas phase; Relative to dGacid(MeOH)= 375. Acid: MeCH=C=CH2; B |
By formula: C4H6 = C4H6
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.78 ± 0.16 | kcal/mol | Ccb | Prosen, Maron, et al., 1949 | gas phase; ALS |
Gas phase ion energetics 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C4H6+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Proton affinity (review) | 186.2 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 179.2 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.03 | PE | Beez, Bieri, et al., 1973 | LLK |
9.23 ± 0.02 | PI | Parr and Elder, 1968 | RDSH |
9.33 ± 0.02 | PE | Bieri, Burger, et al., 1977 | Vertical value; LLK |
9.0 | PE | White, Carlson, et al., 1974 | Vertical value; LLK |
9.33 | PE | Brogli, Crandall, et al., 1973 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CH3+ | 14.4 ± 0.2 | ? | EI | Collin and Lossing, 1957 | RDSH |
C3H3+ | 10.86 ± 0.04 | CH3 | PI | Parr and Elder, 1968 | RDSH |
C4H5+ | 11.04 ± 0.04 | H | PI | Parr and Elder, 1968 | RDSH |
De-protonation reactions
C4H5- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 384.3 ± 2.1 | kcal/mol | G+TS | N/A | gas phase; Relative to dGacid(MeOH)= 375. Acid: MeCH=C=CH2; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 376.2 ± 2.0 | kcal/mol | IMRE | N/A | gas phase; Relative to dGacid(MeOH)= 375. Acid: MeCH=C=CH2; B |
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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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 |
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
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Squalane | 50. | 428.5 | Bajus, Veselý, et al., 1979 | Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 427.9 | Bajus, Veselý, et al., 1979 | Column length: 100. m; Column diameter: 0.25 mm |
Packed | Squalane | 27. | 429. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 49. | 430. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 67. | 430. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 86. | 430. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | SE-30 | 70. | 448. | Widmer, 1967 | Diatoport S; Column length: 7.9 m |
Packed | Squalane | 26. | 427. | Zulaïca and Guiochon, 1966 | Column length: 10. m |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Petrocol DH-100 | 450. | Haagen-Smit Laboratory, 1997 | He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min) |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Carbowax 20M | 130. | 562. | Widmer, 1967 | Diatoport P; Column length: 7.9 m |
Packed | Carbowax 20M | 70. | 540. | Widmer, 1967 | Diatoport P; Column length: 7.9 m |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polydimethyl siloxane: CP-Sil 5 CB | 441. | Bramston-Cook, 2013 | 60. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min |
Capillary | OV-101 | 427. | Zenkevich, 2005 | 25. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, 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.
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]
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Beez, Bieri, et al., 1973
Beez, M.; Bieri, G.; Bock, H.; Heilbronner, E.,
The ionization potentials of butadiene, hexatriene, andtheir methyl derivatives: evidence for through space interaction between double bond π-orbitals and non-bonded pseudo-π orbitals of methyl groups?,
Helv. Chim. Acta, 1973, 56, 1028. [all data]
Parr and Elder, 1968
Parr, A.C.; Elder, F.A.,
Photoionization of 1,3butadiene, 1,2-butadiene, allene, and propyne,
J. Chem. Phys., 1968, 49, 2659. [all data]
Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P.,
Valence ionization enrgies of hydrocarbons,
Helv. Chim. Acta, 1977, 60, 2213. [all data]
White, Carlson, et al., 1974
White, R.M.; Carlson, T.A.; Spears, D.P.,
Angular distribution of the photoelectron spectra for ethylene, propylene, butene and butadiene,
J. Electron Spectrosc. Relat. Phenom., 1974, 3, 59. [all data]
Brogli, Crandall, et al., 1973
Brogli, F.; Crandall, J.K.; Heilbronner, E.; Kloster-Jensen, E.; Sojka, S.A.,
The photoelectron spectra of methyl-substituted allenes and of tetramethyl-bisallenyl,
J. Electron Spectrosc. Relat. Phenom., 1973, 2, 455. [all data]
Collin and Lossing, 1957
Collin, J.; Lossing, F.P.,
Ionization and dissociation of allene, propyne, 1-butyne, and 1,2- and 1,3-butadienes by electron impact; the C3H3+ ion,
J. Am. Chem. Soc., 1957, 79, 5848. [all data]
Bajus, Veselý, et al., 1979
Bajus, M.; Veselý, V.; Leclercq, P.A.; Rijks, J.A.,
Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane,
Ind. Eng. Chem. Prod. Res. Dev., 1979, 18, 2, 135-142, https://doi.org/10.1021/i360070a012
. [all data]
Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E.,
Variation of the retention index with temperature on squalane substrates,
J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203
. [all data]
Widmer, 1967
Widmer, H.,
Gas chromatographic identification of hydrocarbons using retention indices,
J. Gas Chromatogr., 1967, 5, 10, 506-510, https://doi.org/10.1093/chromsci/5.10.506
. [all data]
Zulaïca and Guiochon, 1966
Zulaïca, J.; Guiochon, G.,
Analyse des hauts polymères par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application à quelques hydrocarbures macromoléculaires purs,
Bull. Soc. Chim. Fr., 1966, 4, 1351-1363. [all data]
Haagen-Smit Laboratory, 1997
Haagen-Smit Laboratory,
Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22. [all data]
Bramston-Cook, 2013
Bramston-Cook, R.,
Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]
Zenkevich, 2005
Zenkevich, I.G.,
Experimentally measured retention indices., 2005. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions Tboil Boiling point Tfus Fusion (melting) point Ttriple Triple point temperature ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ΔvapS Entropy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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