1,3-Butadiene
- Formula: C4H6
- Molecular weight: 54.0904
- IUPAC Standard InChIKey: KAKZBPTYRLMSJV-UHFFFAOYSA-N
- CAS Registry Number: 106-99-0
- 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: α,γ-Butadiene; Biethylene; Bivinyl; Buta-1,3-diene; Butadiene; Divinyl; Erythrene; Pyrrolylene; Vinylethylene; CH2=CHCH=CH2; Butadieen; Buta-1,3-dieen; Butadien; Buta-1,3-dien; NCI-C50602
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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 | 26.00 ± 0.19 | kcal/mol | Cm | Prosen, Maron, et al., 1951 | ALS |
ΔfH°gas | 26.75 ± 0.23 | kcal/mol | Ccb | Prosen and Rossini, 1945 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°gas | -607.16 ± 0.18 | kcal/mol | Cm | Prosen, Maron, et al., 1951 | Corresponding ΔfHºgas = 26.01 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 |
---|---|---|---|
8.387 | 50. | Thermodynamics Research Center, 1997 | p=1 bar. Recommended values are in excellent agreement with experiment and other statistically calculated values [ Sverdlov L.M., 1962, Compton D.A.C., 1976]. Discrepancies with earlier calculations [ Aston J.D., 1946] and [ Godnev I., 1947] amount to 4.7 and 2.7 J/mol*K, respectively, in S(T) and 3.6 and 2.4 J/mol*K in Cp(T).; GT |
9.873 | 100. | ||
11.54 | 150. | ||
13.66 | 200. | ||
17.61 | 273.15 | ||
19.08 | 298.15 | ||
19.18 | 300. | ||
24.723 | 400. | ||
29.180 | 500. | ||
32.627 | 600. | ||
35.382 | 700. | ||
37.684 | 800. | ||
39.656 | 900. | ||
41.372 | 1000. | ||
42.868 | 1100. | ||
44.178 | 1200. | ||
45.325 | 1300. | ||
46.331 | 1400. | ||
47.213 | 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | 21.63 ± 0.23 | kcal/mol | Ccb | Prosen and Rossini, 1945 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -602.79 ± 0.23 | kcal/mol | Ccb | Prosen and Rossini, 1945 | Corresponding ΔfHºliquid = 21.64 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 47.562 | cal/mol*K | N/A | Scott, Meyers, et al., 1945 | At vapor pressure of 2105 Torr.; DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
29.553 | 298.15 | Scott, Meyers, et al., 1945 | T = 15 to 303 K.; DH |
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:
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
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 268.6 ± 0.3 | K | AVG | N/A | Average of 10 out of 11 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 164.3 ± 0.2 | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 164.24 | K | N/A | Scott, Meyers, et al., 1945 | Uncertainty assigned by TRC = 0.02 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 425. ± 1. | K | N/A | Tsonopoulos and Ambrose, 1996 | |
Tc | 425. | K | N/A | Majer and Svoboda, 1985 | |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 42.6 ± 0.99 | atm | N/A | Tsonopoulos and Ambrose, 1996 | |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.221 | l/mol | N/A | Tsonopoulos and Ambrose, 1996 | |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 4.53 ± 0.10 | mol/l | N/A | Tsonopoulos and Ambrose, 1996 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 5.131 | kcal/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 5.04 | kcal/mol | N/A | Reid, 1972 | See also Prosen and Rossini, 1945, 2.; AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
5.370 | 268.7 | N/A | Majer and Svoboda, 1985 | |
0.01946 | 273.15 | N/A | Scott, Meyers, et al., 1945 | P = 119.95 kPa; DH |
5.5 | 285. | A | Stephenson and Malanowski, 1987 | Based on data from 270. to 318. K.; AC |
6.14 | 203. | A | Stephenson and Malanowski, 1987 | Based on data from 193. to 213. K.; AC |
5.64 | 261. | A | Stephenson and Malanowski, 1987 | Based on data from 213. to 276. K.; AC |
5.35 | 330. | A | Stephenson and Malanowski, 1987 | Based on data from 315. to 382. K.; AC |
5.47 | 395. | A | Stephenson and Malanowski, 1987 | Based on data from 380. to 425. K.; AC |
5.66 | 256. | N/A | Boublik, Fried, et al., 1984 | Based on data from 198. to 271. K. See also Heisig, 1933.; AC |
5.90 | 235. | N/A | Vaughan, 1932 | Based on data from 191. to 249. K. See also Boublik, Fried, et al., 1984.; AC |
Enthalpy of vaporization
ΔvapH =
A exp(-βTr) (1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kcal/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | A (kcal/mol) | β | Tc (K) | Reference | Comment |
---|---|---|---|---|---|
247. to 296. | 8.329 | 0.2687 | 425. | Majer and Svoboda, 1985 |
Entropy of vaporization
ΔvapS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
67.075 | 273.15 | Scott, Meyers, et al., 1945 | 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 |
---|---|---|---|---|---|
197.7 to 271.7 | 3.99227 | 941.662 | -32.753 | Heisig, 1933 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
1.9082 | 164.24 | Scott, Meyers, et al., 1945 | DH |
1.91 | 164.2 | Acree, 1991 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
11.62 | 164.24 | Scott, Meyers, et al., 1945 | 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
B - John E. Bartmess
RCD - Robert C. Dunbar
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
By formula: C4H6 + 2H2 = C4H10
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -56.57 ± 0.10 | kcal/mol | Chyd | Kistiakowsky, Ruhoff, et al., 1936 | gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -57.1 ± 0.1 kcal/mol; At 355 °K; ALS |
C4H5- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 399.5 ± 3.1 | kcal/mol | G+TS | Devisser, Dekoning, et al., 1995 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 391.3 ± 3.0 | kcal/mol | IMRB | Devisser, Dekoning, et al., 1995 | gas phase; B |
By formula: Na+ + C4H6 = (Na+ • C4H6)
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
10.3 | 298. | IMRE | McMahon and Ohanessian, 2000 | Anchor alanine=39.89; RCD |
(CAS Reg. No. 88032-19-3 • 4294967295) + = CAS Reg. No. 88032-19-3
By formula: (CAS Reg. No. 88032-19-3 • 4294967295C4H6) + C4H6 = CAS Reg. No. 88032-19-3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.7 ± 2.1 | kcal/mol | N/A | DePuy, Gronert, et al., 1989 | gas phase; B |
By formula: C8H8O3 = C4H6 + C4H2O3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 67.79 ± 0.23 | kcal/mol | Cm | Ghitau, Ciopec, et al., 1983 | solid phase; At 65 to 90°C; ALS |
By formula: C4H6 + O2S = C4H6O2S
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -17.9 | kcal/mol | Eqk | Mackle and McNally, 1969 | gas phase; ALS |
By formula: C4H6 + C4H2O3 = C8H8O3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -67.788 | kcal/mol | Cm | Ghitau, Ciopec, et al., 1983 | liquid phase; ALS |
By formula: C4H6 + O2S = C4H6O2S
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -16.5 | kcal/mol | Eqk | Mackle and McNally, 1969 | gas phase; ALS |
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 |
By formula: Au+ + C4H6 = (Au+ • C4H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >75. | kcal/mol | IMRB | Schroeder, Hrusak, et al., 1995 | RCD |
Henry's Law 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: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
k°H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
---|---|---|---|---|
0.014 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
0.014 | L | N/A | ||
0.014 | 4500. | L | N/A | |
0.016 | V | N/A |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty
- gas; IFS66V (Bruker); 3-Term B-H Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Boxcar Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Happ Genzel Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); NB Strong Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Triangular Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution
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 | 18901 |
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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Additional Data
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Source | Rosenbaum and Symons, 1961 |
---|---|
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. 1478 |
Instrument | Unicam SP 500 |
Melting point | -109 |
Boiling point | -4.4 |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), 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: Takehiko Shimanouchi
Symmetry: C2h Symmetry Number σ = 2
Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
---|---|---|---|---|---|---|---|---|---|---|
Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
ag | 1 | CH2 a-str | 3087 | D | ia | 3087 M | sln. | |||
ag | 2 | CH str | 3003 | D | ia | 3003 M | sln. | |||
ag | 3 | CH2 s-str | 2992 | D | ia | 2992 S | sln. | |||
ag | 4 | C=C str | 1630 | D | ia | 1630 VS | sln. | |||
ag | 5 | CH2 scis | 1438 | D | ia | 1438 S | sln. | |||
ag | 6 | CH bend | 1280 | D | ia | 1280 S | sln. | |||
ag | 7 | C-C str | 1196 | D | ia | 1196 S | sln. | |||
ag | 8 | CH2 rock | 894 | D | ia | 894 W | sln. | |||
ag | 9 | CCC deform | 512 | D | ia | 512 S | sln. | |||
au | 10 | CH bend | 1013 | B | 1013.4 VS | ia | ||||
au | 11 | CH2 wag | 908 | B | 907.8 VS | ia | ||||
au | 12 | CH2 twist | 522 | B | 522.2 M | ia | ||||
au | 13 | C-C torsion | 162 | B | 162.3 VW | ia | ||||
bg | 14 | CH bend | 976 | D | ia | 976 W | sln. | |||
bg | 15 | CH2 wag | 912 | D | ia | 912 S | sln. | |||
bg | 16 | CH2 twist | 770 | D | ia | 770 VW | sln. | |||
bu | 17 | CH2 a-str | 3101 | B | 3100.6 S | ia | ||||
bu | 18 | CH str | 3055 | B | 3054.9 S | ia | ||||
bu | 19 | CH2 s-str | 2984 | B | 2984.3 S | ia | ||||
bu | 20 | C=C str | 1596 | B | 1596.0 S | ia | ||||
bu | 21 | CH2 scis | 1381 | B | 1380.7 W | ia | ||||
bu | 22 | CH bend | 1294 | B | 1294.3 W | ia | ||||
bu | 23 | CH2 rock | 990 | B | 989.7 M | ia | ||||
bu | 24 | CCC deform | 301 | B | 300.6 VW | ia | ||||
Source: Shimanouchi, 1972
Notes
VS | Very strong |
S | Strong |
M | Medium |
W | Weak |
VW | Very weak |
ia | Inactive |
B | 1~3 cm-1 uncertainty |
D | 6~15 cm-1 uncertainty |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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 and Rossini, 1945
Prosen, E.J.; Rossini, F.D.,
Heats of formation and combustion of 1,3-butadiene and styrene,
J. Res. NBS, 1945, 34, 59-63. [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]
Sverdlov L.M., 1962
Sverdlov L.M.,
Calculation of thermodynamic functions of gaseous 1,3-butadiene from spectroscopic data,
Zh. Fiz. Khim., 1962, 36, 2765-2767. [all data]
Compton D.A.C., 1976
Compton D.A.C.,
Conformations of conjugated hydrocarbons. Part 1. A spectroscopic and thermodynamic study of buta-1,3-diene and 2-methylbuta-1,3-diene,
J. Chem. Soc. Perkin Trans. 2, 1976, 1666-1671. [all data]
Aston J.D., 1946
Aston J.D.,
Thermodynamic properties of gaseous 1,3-butadiene and normal butenes above 25 C. Equilibria in the system 1,3-butadiene, n-butenes, and n-butane,
J. Chem. Phys., 1946, 14, 67-79. [all data]
Godnev I., 1947
Godnev I.,
Thermodynamic functions of divinyl and equilibrium constant of formation of divinyl from alcohol,
Zh. Fiz. Khim., 1947, 21, 799-809. [all data]
Scott, Meyers, et al., 1945
Scott, R.B.; Meyers, C.H.; Rands, R.D., Jr.; Brickwedde, F.G.; Bekkedahl, N.,
Thermodynamic properties of 1,3-butadiene in the solid, liquid, and vapor states,
J. Res. NBS, 1945, 35, 39-85. [all data]
Tsonopoulos and Ambrose, 1996
Tsonopoulos, C.; Ambrose, D.,
Vapor-Liquid Critical Properties of Elements and Compounds. 6. Unsaturated Aliphatic Hydrocarbons,
J. Chem. Eng. Data, 1996, 41, 645-656. [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]
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]
Prosen and Rossini, 1945, 2
Prosen, E.J.; Rossini, F.D.,
Heats of formation and combustion of 1,3-butadiene and styrene,
J. RES. NATL. BUR. STAN., 1945, 34, 1, 59-17, https://doi.org/10.6028/jres.034.031
. [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]
Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E.,
The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]
Heisig, 1933
Heisig, G.B.,
Action of Radon on Some Unsaturated Hydrocarbons. III. Vinylacetylene and Butadiene,
J. Am. Chem. Soc., 1933, 55, 6, 2304-2311, https://doi.org/10.1021/ja01333a015
. [all data]
Vaughan, 1932
Vaughan, William E.,
THE HOMOGENEOUS THERMAL POLYMERIZATION OF 1,3-BUTADIENE,
J. Am. Chem. Soc., 1932, 54, 10, 3863-3876, https://doi.org/10.1021/ja01349a008
. [all data]
Acree, 1991
Acree, William E.,
Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation,
Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H
. [all data]
Kistiakowsky, Ruhoff, et al., 1936
Kistiakowsky, G.B.; Ruhoff, J.R.; Smith, H.A.; Vaughan, W.E.,
Heats of organic reactions. IV. Hydrogenation of some dienes and of benzene,
J. Am. Chem. Soc., 1936, 58, 146-153. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Devisser, Dekoning, et al., 1995
Devisser, S.P.; Dekoning, L.J.; Vanderhart, W.J.; Nibbering, N.M.M.,
Chemical properties of butadienyl anions in the gas-phase,
Recl. Trav. Chim. Pays-Bas, 1995, 114, 6, 267, https://doi.org/10.1002/recl.19951140603
. [all data]
McMahon and Ohanessian, 2000
McMahon, T.B.; Ohanessian, G.,
An Experimental and Ab Initio Study of the Nature of the Binding in Gas-Phase Complexes of Sodium Ions,
Chem. Eur. J., 2000, 6, 16, 2931, https://doi.org/10.1002/1521-3765(20000818)6:16<2931::AID-CHEM2931>3.0.CO;2-7
. [all data]
DePuy, Gronert, et al., 1989
DePuy, C.H.; Gronert, S.; Barlow, S.E.; Bierbaum, V.M.; Damrauer, R.,
The Gas Phase Acidities of the Alkanes,
J. Am. Chem. Soc., 1989, 111, 6, 1968, https://doi.org/10.1021/ja00188a003
. [all data]
Ghitau, Ciopec, et al., 1983
Ghitau, M.; Ciopec, M.; Pintea, O.,
Study on Diels-Alder reaction for the synthesis of tetrahydrophthalic anhydride,
Rev. Chim. (Bucharest), 1983, 34, 299-305. [all data]
Mackle and McNally, 1969
Mackle, H.; McNally, D.V.,
Studies in the thermochemistry of sulphones. Part 9 - Thermochemistry of the butadiene and isoprene sulphones,
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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]
Schroeder, Hrusak, et al., 1995
Schroeder, D.; Hrusak, J.; Hertwig, R.H.; Koch, W.; Schwerdtfeger, P.; Schwarz, H.,
Experimental and Theoretical Studies of Gold(I) Complexes Au(L)+ (L=H2O, CO, NH3, C2H4, C3H6, C4H6, C6H6, C6F6),
Organometallics, 1995, 14, 1, 312, https://doi.org/10.1021/om00001a045
. [all data]
Rosenbaum and Symons, 1961
Rosenbaum, J.; Symons, M.C.R.,
Unstable intermediates. Part XI. Allylic carbonium ions,
J. Chem. Soc., 1961, 1-7. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Notes
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- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid Pc Critical pressure S°liquid Entropy of liquid at standard conditions T Temperature Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature Vc Critical volume d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid 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 ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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