Chemical Properties of 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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.

Physical Properties

Property	Value	Unit	Source
ω	0.2550		KDB
PAff	778.90	kJ/mol	NIST
BasG	749.80	kJ/mol	NIST
ΔcH°gas	[-2597.00; -2593.80]	kJ/mol
ΔcH°gas	-2593.80 ± 0.54	kJ/mol	NIST
ΔcH°gas	-2597.00 ± 1.20	kJ/mol	NIST
μ	0.40	debye	KDB
ΔfG°	198.60	kJ/mol	KDB
Δc,grossH	2569.52	kJ/mol	KDB
Δc,netH	2437.515	kJ/mol	KDB
ΔfH°gas	[162.20; 165.40]	kJ/mol
ΔfH°gas	162.30	kJ/mol	KDB
ΔfH°gas	162.20 ± 0.59	kJ/mol	NIST
ΔfH°gas	165.40 ± 1.20	kJ/mol	NIST
ΔfusH°	6.97	kJ/mol	Joback Calculated Property
ΔvapH°	[23.68; 23.90]	kJ/mol
ΔvapH°	23.68	kJ/mol	NIST
ΔvapH°	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
log10WS	-1.22		Crippen Calculated Property
logPoct/wat	1.347		Crippen Calculated Property
McVol	58.620	ml/mol	McGowan Calculated Property
Pc	4490.00	kPa	KDB
Inp	[427.00; 450.00]
Inp	428.50		NIST
Inp	427.90		NIST
Inp	429.00		NIST
Inp	430.00		NIST
Inp	430.00		NIST
Inp	430.00		NIST
Inp	448.00		NIST
Inp	427.00		NIST
Inp	450.00		NIST
Inp	441.00		NIST
Inp	427.00		NIST
Inp	450.00		NIST
Inp	428.50		NIST
Inp	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
Tboil	[283.50; 291.70]	K
Tboil	284.00	K	KDB
Tboil	284.00	K	NIST
Tboil	291.70 ± 2.00	K	NIST
Tboil	284.06 ± 0.30	K	NIST
Tboil	283.50 ± 0.50	K	NIST
Tc	443.70	K	KDB
Tfus	[136.94; 137.00]	K
Tfus	137.00	K	KDB
Tfus	136.94 ± 0.05	K	NIST
Tfus	136.96 ± 0.02	K	NIST
Ttriple	[136.92; 136.95]	K
Ttriple	136.92 ± 0.06	K	NIST
Ttriple	136.95 ± 0.05	K	NIST
Ttriple	136.94 ± 0.08	K	NIST
Vc	0.219	m3/kmol	KDB
Zc	0.2665410		KDB
Zra	0.27		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[81.17; 110.00]	J/mol×K	[290.87; 467.79]
T(K) Ideal gas heat capacity (J/mol×K) 80 85 90 95 100 105 110 300 350 400 450
Cp,gas	81.17	J/mol×K	290.87	Joback Calculated Property
Cp,gas	86.28	J/mol×K	320.36	Joback Calculated Property
Cp,gas	91.27	J/mol×K	349.84	Joback Calculated Property
Cp,gas	96.14	J/mol×K	379.33	Joback Calculated Property
Cp,gas	100.88	J/mol×K	408.82	Joback Calculated Property
Cp,gas	105.51	J/mol×K	438.30	Joback Calculated Property
Cp,gas	110.00	J/mol×K	467.79	Joback Calculated Property
Cp,liquid	122.80	J/mol×K	290.00	NIST
ΔfusH	[6.95; 6.96]	kJ/mol	[136.90; 136.92]
ΔfusH	6.95	kJ/mol	136.90	NIST
ΔfusH	6.96	kJ/mol	136.90	NIST
ΔfusH	6.96	kJ/mol	136.92	NIST
ΔvapH	[24.02; 26.40]	kJ/mol	[223.50; 284.00]
T(K) Enthalpy of vaporization at a given temperature (kJ/mol) 24 24.5 25 25.5 26 26.5 240 260 280
ΔvapH	26.40	kJ/mol	223.50	NIST
ΔvapH	25.20	kJ/mol	237.50	NIST
ΔvapH	25.30	kJ/mol	267.00	NIST
ΔvapH	24.60 ± 0.10	kJ/mol	273.00	NIST
ΔvapH	24.62	kJ/mol	273.24	NIST
ΔvapH	24.60 ± 0.30	kJ/mol	273.25	NIST
ΔvapH	24.02	kJ/mol	284.00	NIST
ΔvapH	24.27	kJ/mol	284.00	KDB
ρl	652.00	kg/m3	293.00	KDB
ΔfusS	50.84	J/mol×K	136.92	NIST
γ	0.02	N/m	298.20	KDB
ΔvapS	90.11	J/mol×K	273.24	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[202.67; 304.33]	The Yaw...
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
T(K) Vapor pressure (kPa) 0 50 100 150 200 250 300
Pvap	1.33	kPa	202.67	Calculated Property
Pvap	3.03	kPa	213.97	Calculated Property
Pvap	6.28	kPa	225.26	Calculated Property
Pvap	12.07	kPa	236.56	Calculated Property
Pvap	21.72	kPa	247.85	Calculated Property
Pvap	36.96	kPa	259.15	Calculated Property
Pvap	59.93	kPa	270.44	Calculated Property
Pvap	93.18	kPa	281.74	Calculated Property
Pvap	139.65	kPa	293.03	Calculated Property
Pvap	202.64	kPa	304.33	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Butadiene.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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