1,2-Butadiene (CAS 590-19-2)

InChI

InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3

InChI Key

QNRMTGGDHLBXQZ-UHFFFAOYSA-N

Formula

C4H6

SMILES

C=C=CC

Molecular Weight¹

54.09

CAS

590-19-2

Other Names

Allene, methyl-
Buta-1,2-diene
CH2=C=CHCH3
Methylallene

ω : Acentric Factor.
PAff : Proton affinity (kJ/mol).
BasG : Gas basicity (kJ/mol).
Δ_cH°_gas : Standard gas enthalpy of combustion (kJ/mol).
C_p,gas : Ideal gas heat capacity (J/mol×K).
C_p,liquid : Liquid phase heat capacity (J/mol×K).
μ : Dipole Moment (debye).
Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
Δ_c,grossH : Heat of Combustion, Gross form (kJ/mol).
Δ_c,netH : Heat of Combustion, Net Form (kJ/mol).
Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
IE : Ionization energy (eV).
logP_oct/wat : Octanol/Water partition coefficient.
McVol : McGowan's characteristic volume (ml/mol).
P_c : Critical Pressure (kPa).
P_vap : Vapor pressure (kPa).
ρ_l : Liquid Density (kg/m³).
I_np : Non-polar retention indices.
I : Polar retention indices.
Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
γ : Surface Tension (N/m).
Δ_vapS : Entropy of vaporization at a given temperature (J/mol×K).
T_boil : Normal Boiling Point Temperature (K).
T_c : Critical Temperature (K).
T_fus : Normal melting (fusion) point (K).
T_triple : Triple Point Temperature (K).
V_c : Critical Volume (m³/kmol).
Z_c : Critical Compressibility.
Z_ra : Rackett Parameter.
¹: Molecular weight from the IUPAC atomic weights tables.

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Physical Properties

Property	Value	Unit	Source
ω	0.2550		KDB
PAff	778.90	kJ/mol	NIST
BasG	749.80	kJ/mol	NIST
Δ_cH°_gas	[-2597.00; -2593.80]	kJ/mol
Δ_cH°_gas	-2593.80 ± 0.54	kJ/mol	NIST
Δ_cH°_gas	-2597.00 ± 1.20	kJ/mol	NIST
μ	0.40	debye	KDB
Δ_fG°	198.60	kJ/mol	KDB
Δ_c,grossH	2569.52	kJ/mol	KDB
Δ_c,netH	2437.515	kJ/mol	KDB
Δ_fH°_gas	[162.20; 165.40]	kJ/mol
Δ_fH°_gas	162.30	kJ/mol	KDB
Δ_fH°_gas	162.20 ± 0.59	kJ/mol	NIST
Δ_fH°_gas	165.40 ± 1.20	kJ/mol	NIST
Δ_fusH°	6.97	kJ/mol	Joback Calculated Property
Δ_vapH°	[23.68; 23.90]	kJ/mol
Δ_vapH°	23.68	kJ/mol	NIST
Δ_vapH°	23.90	kJ/mol	NIST
IE	[9.00; 9.33]	eV
IE	9.03	eV	NIST
IE	9.23 ± 0.02	eV	NIST
IE	9.33 ± 0.02	eV	NIST
IE	9.00	eV	NIST
IE	9.33	eV	NIST
logP_oct/wat	1.347		Crippen Calculated Property
McVol	58.620	ml/mol	McGowan Calculated Property
P_c	4490.00	kPa	KDB
I_np	[427.00; 450.00]
I_np	428.50		NIST
I_np	427.90		NIST
I_np	429.00		NIST
I_np	430.00		NIST
I_np	430.00		NIST
I_np	430.00		NIST
I_np	448.00		NIST
I_np	427.00		NIST
I_np	450.00		NIST
I_np	441.00		NIST
I_np	427.00		NIST
I_np	450.00		NIST
I_np	428.50		NIST
I_np	430.00		NIST
I	[540.00; 562.00]
I	562.00		NIST
I	540.00		NIST
I	562.00		NIST
S°_liquid	206.19	J/mol×K	NIST
T_boil	[283.50; 291.70]	K
T_boil	284.00	K	KDB
T_boil	284.00	K	NIST
T_boil	291.70 ± 2.00	K	NIST
T_boil	284.06 ± 0.30	K	NIST
T_boil	283.50 ± 0.50	K	NIST
T_c	443.70	K	KDB
T_fus	[136.94; 137.00]	K
T_fus	137.00	K	KDB
T_fus	136.94 ± 0.05	K	NIST
T_fus	136.96 ± 0.02	K	NIST
T_triple	[136.92; 136.95]	K
T_triple	136.92 ± 0.06	K	NIST
T_triple	136.95 ± 0.05	K	NIST
T_triple	136.94 ± 0.08	K	NIST
T_triple	136.92 ± 0.06	K	NIST
T_triple	136.95 ± 0.05	K	NIST
V_c	0.219	m³/kmol	KDB
Z_c	0.2665410		KDB
Z_ra	0.27		KDB

Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
C_p,gas	[81.20; 110.05]	J/mol×K	[291.07; 468.11]

C_p,gas	81.20	J/mol×K	291.07	Joback Calculated Property
C_p,gas	86.32	J/mol×K	320.58	Joback Calculated Property
C_p,gas	91.31	J/mol×K	350.08	Joback Calculated Property
C_p,gas	96.18	J/mol×K	379.59	Joback Calculated Property
C_p,gas	100.93	J/mol×K	409.10	Joback Calculated Property
C_p,gas	105.55	J/mol×K	438.60	Joback Calculated Property
C_p,gas	110.05	J/mol×K	468.11	Joback Calculated Property
C_p,liquid	[109.60; 124.60]	J/mol×K	[140.00; 298.15]

C_p,liquid	110.20	J/mol×K	140.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	109.80	J/mol×K	150.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	109.60	J/mol×K	160.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	109.60	J/mol×K	170.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	109.70	J/mol×K	180.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	110.00	J/mol×K	190.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	110.50	J/mol×K	200.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	111.20	J/mol×K	210.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	112.00	J/mol×K	220.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	113.00	J/mol×K	230.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	114.20	J/mol×K	240.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	115.60	J/mol×K	250.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	117.10	J/mol×K	260.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	118.90	J/mol×K	270.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	119.40	J/mol×K	273.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	120.80	J/mol×K	280.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	122.80	J/mol×K	290.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	122.80	J/mol×K	290.00	NIST
C_p,liquid	124.60	J/mol×K	298.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Δ_fusH	[6.95; 6.96]	kJ/mol	[136.90; 136.92]
Δ_fusH	6.95	kJ/mol	136.90	NIST
Δ_fusH	6.96	kJ/mol	136.90	NIST
Δ_fusH	6.96	kJ/mol	136.92	NIST
Δ_fusH	6.96	kJ/mol	136.92	NIST
Δ_vapH	[24.02; 26.40]	kJ/mol	[223.50; 284.00]

Δ_vapH	26.40	kJ/mol	223.50	NIST
Δ_vapH	25.20	kJ/mol	237.50	NIST
Δ_vapH	25.30	kJ/mol	267.00	NIST
Δ_vapH	24.60 ± 0.10	kJ/mol	273.00	NIST
Δ_vapH	24.60 ± 0.10	kJ/mol	273.00	NIST
Δ_vapH	24.62	kJ/mol	273.24	NIST
Δ_vapH	24.62	kJ/mol	273.24	NIST
Δ_vapH	24.60 ± 0.30	kJ/mol	273.25	NIST
Δ_vapH	24.27	kJ/mol	284.00	KDB
Δ_vapH	24.02	kJ/mol	284.00	NIST
ρ_l	652.00	kg/m³	293.00	KDB
Δ_fusS	[50.84; 50.84]	J/mol×K	[136.92; 136.92]
Δ_fusS	50.84	J/mol×K	136.92	NIST
Δ_fusS	50.84	J/mol×K	136.92	NIST
γ	0.02	N/m	298.20	KDB
Δ_vapS	[90.11; 90.11]	J/mol×K	[273.24; 273.24]
Δ_vapS	90.11	J/mol×K	273.24	NIST
Δ_vapS	90.11	J/mol×K	273.24	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
P_vap	[1.33; 202.64]	kPa	[202.67; 304.33]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.42524e+01
Coefficient B			-2.52653e+03
Coefficient C			-2.17500e+01
Temperature range, min.			202.67
Temperature range, max.			304.33

P_vap	1.33	kPa	202.67	Calculated Property
P_vap	3.03	kPa	213.97	Calculated Property
P_vap	6.28	kPa	225.26	Calculated Property
P_vap	12.07	kPa	236.56	Calculated Property
P_vap	21.72	kPa	247.85	Calculated Property
P_vap	36.96	kPa	259.15	Calculated Property
P_vap	59.93	kPa	270.44	Calculated Property
P_vap	93.18	kPa	281.74	Calculated Property
P_vap	139.65	kPa	293.03	Calculated Property
P_vap	202.64	kPa	304.33	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Butadiene.

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Chemical Properties of 1,2-Butadiene (CAS 590-19-2)

Physical Properties

Temperature Dependent Properties

Correlations

Similar Compounds

Sources