Chemical Properties of 1,3-Butadiene (CAS 106-99-0)

InChI

InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2

InChI Key

KAKZBPTYRLMSJV-UHFFFAOYSA-N

Formula

C4H6

SMILES

C=CC=C

Molecular Weight¹

54.09

CAS

106-99-0

Other Names

• .alpha.,.gamma.-butadiene
• BIETHYLENE
• BIVINYL
• Buta-1,3-dieen
• Buta-1,3-dien
• Buta-1,3-diene
• Butadieen
• Butadien
• Butadiene
• CH2=CHCH=CH2
• Divinyl
• Erythrene
• NCI-C50602
• Pyrrolylene
• TRANS-BUTADIENE
• Vinylethylene
• butadiene-1,3
• «alpha»,«gamma»-Butadiene
• «alpha»,«gamma»-Butadiene

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• T_ig : Autoignition Temperature (K).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_gas : Standard gas enthalpy of combustion (kJ/mol).
• Δ_cH°_liquid : Standard liquid 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).
• η : Dynamic viscosity (Pa×s).
• LFL : Lower Flammability Limit (% in Air).
• UFL : Upper Flammability Limit (% in Air).
• T_flash,cc : Flash Point (Closed Cup Method) (K).
• T_flash,oc : Flash Point (Open Cup Method) (K).
• 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_fH°_liquid : Liquid phase 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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• NFPA Safety : NFPA Safety Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_c : Critical density (kg/m³).
• 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	0.1950		KDB
PAff	783.40	kJ/mol	NIST
Tig	693.15	K	KDB
BasG	757.60	kJ/mol	NIST
ΔcH°gas	-2540.40 ± 0.75	kJ/mol	NIST
ΔcH°liquid	-2522.10 ± 0.96	kJ/mol	NIST
μ	0.00	debye	KDB
LFL	2.00	% in Air	KDB
UFL	11.50	% in Air	KDB
Tflash,cc	197.04	K	KDB
Tflash,oc	197.04	K	KDB
ΔfG°	150.80	kJ/mol	KDB
Δc,grossH	2520.11	kJ/mol	KDB
Δc,netH	2388.060	kJ/mol	KDB
ΔfH°gas	[108.80; 111.90]	kJ/mol
ΔfH°gas	110.20	kJ/mol	KDB
ΔfH°gas	108.80 ± 0.79	kJ/mol	NIST
ΔfH°gas	111.90 ± 0.96	kJ/mol	NIST
ΔfH°liquid	90.50 ± 0.96	kJ/mol	NIST
ΔfusH°	3.56	kJ/mol	Joback Calculated Property
ΔvapH°	[21.10; 21.47]	kJ/mol
ΔvapH°	21.47	kJ/mol	NIST
ΔvapH°	21.10	kJ/mol	NIST
IE	[9.03; 9.20]	eV
IE	9.07 ± 0.01	eV	NIST
IE	9.08 ± 0.00	eV	NIST
IE	9.07	eV	NIST
IE	9.09	eV	NIST
IE	9.03	eV	NIST
IE	9.03	eV	NIST
IE	9.03 ± 0.02	eV	NIST
IE	9.07	eV	NIST
IE	9.06	eV	NIST
IE	9.06 ± 0.02	eV	NIST
IE	9.09 ± 0.05	eV	NIST
IE	9.07 ± 0.02	eV	NIST
IE	9.07	eV	NIST
IE	Outlier 9.20	eV	NIST
IE	Outlier 9.18 ± 0.04	eV	NIST
IE	9.09 ± 0.03	eV	NIST
IE	9.07 ± 0.01	eV	NIST
IE	9.07 ± 0.01	eV	NIST
IE	9.06 ± 0.01	eV	NIST
IE	9.03	eV	NIST
log10WS	[-1.87; -1.87]
log10WS	-1.87		Aq. Sol...
log10WS	-1.87		Estimat...
logPoct/wat	1.358		Crippen Calculated Property
McVol	58.620	ml/mol	McGowan Calculated Property
NFPA Fire	4		KDB
NFPA Health	2		KDB
NFPA Safety	2		KDB
Pc	[4320.00; 4320.00]	kPa
Pc	4320.00	kPa	KDB
Pc	4320.00 ± 100.00	kPa	NIST
ρc	245.03 ± 5.41	kg/m3	NIST
Inp	[385.60; 412.00]
Inp	400.00		NIST
Inp	400.00		NIST
Inp	394.30		NIST
Inp	397.00		NIST
Inp	385.60		NIST
Inp	386.00		NIST
Inp	386.00		NIST
Inp	387.00		NIST
Inp	388.00		NIST
Inp	405.00		NIST
Inp	389.00		NIST
Inp	393.00		NIST
Inp	395.00		NIST
Inp	403.00		NIST
Inp	395.00		NIST
Inp	395.00		NIST
Inp	390.00		NIST
Inp	Outlier 412.00		NIST
Inp	394.00		NIST
Inp	395.00		NIST
Inp	389.00		NIST
Inp	398.00		NIST
Inp	395.00		NIST
Inp	396.00		NIST
Inp	390.00		NIST
Inp	392.00		NIST
Inp	393.00		NIST
Inp	395.00		NIST
Inp	404.00		NIST
Inp	400.00		NIST
Inp	386.00		NIST
Inp	389.00		NIST
I	[487.00; 507.00]
I	507.00		NIST
I	487.00		NIST
S°liquid	199.00	J/mol×K	NIST
Tboil	268.74	K	KDB
Tc	[425.00; 425.00]	K
Tc	425.00	K	KDB
Tc	425.00 ± 1.00	K	NIST
Tc	425.00	K	NIST
Tfus	[162.20; 164.20]	K
Tfus	164.20	K	KDB
Tfus	162.20	K	Aq. Sol...
Ttriple	164.24 ± 0.02	K	NIST
Vc	[0.221; 0.221]	m3/kmol
Vc	0.221	m3/kmol	KDB
Vc	0.221	m3/kmol	NIST
Zc	0.2701780		KDB
Zra	0.27		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[73.28; 106.36]	J/mol×K	[284.28; 452.41]
T(K) Ideal gas heat capacity (J/mol×K) 70 75 80 85 90 95 100 105 300 350 400 450
Cp,gas	73.28	J/mol×K	284.28	Joback Calculated Property
Cp,gas	79.44	J/mol×K	312.30	Joback Calculated Property
Cp,gas	85.33	J/mol×K	340.32	Joback Calculated Property
Cp,gas	90.96	J/mol×K	368.35	Joback Calculated Property
Cp,gas	96.33	J/mol×K	396.37	Joback Calculated Property
Cp,gas	101.46	J/mol×K	424.39	Joback Calculated Property
Cp,gas	106.36	J/mol×K	452.41	Joback Calculated Property
Cp,liquid	123.65	J/mol×K	298.15	NIST
η	[0.0001485; 0.0014538]	Pa×s	[131.32; 284.28]
T(K) Dynamic viscosity (Pa×s) 2.00e-4 4.00e-4 6.00e-4 8.00e-4 1.00e-3 1.20e-3 1.40e-3 150 200 250
η	0.0014538	Pa×s	131.32	Joback Calculated Property
η	0.0007297	Pa×s	156.81	Joback Calculated Property
η	0.0004442	Pa×s	182.31	Joback Calculated Property
η	0.0003054	Pa×s	207.80	Joback Calculated Property
η	0.0002279	Pa×s	233.29	Joback Calculated Property
η	0.0001801	Pa×s	258.79	Joback Calculated Property
η	0.0001485	Pa×s	284.28	Joback Calculated Property
ΔfusH	[7.98; 7.98]	kJ/mol	[164.20; 164.24]
ΔfusH	7.98	kJ/mol	164.20	NIST
ΔfusH	7.98	kJ/mol	164.20	NIST
ΔfusH	7.98	kJ/mol	164.24	NIST
ΔvapH	[0.08; 25.70]	kJ/mol	[203.00; 402.50]
T(K) Enthalpy of vaporization at a given temperature (kJ/mol) 0 5 10 15 20 25 200 300 400
ΔvapH	25.70	kJ/mol	203.00	NIST
ΔvapH	24.70	kJ/mol	220.00	NIST
ΔvapH	23.70	kJ/mol	234.50	NIST
ΔvapH	23.60	kJ/mol	244.50	NIST
ΔvapH	22.47	kJ/mol	268.70	KDB
ΔvapH	22.47	kJ/mol	268.70	NIST
ΔvapH	0.08	kJ/mol	273.15	NIST
ΔvapH	23.00	kJ/mol	294.00	NIST
ΔvapH	22.40	kJ/mol	348.50	NIST
ΔvapH	22.90	kJ/mol	402.50	NIST
ρl	621.00	kg/m3	293.00	KDB
ΔfusS	48.61	J/mol×K	164.24	NIST
γ	0.02	N/m	233.20	KDB
ΔvapS	280.64	J/mol×K	273.15	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.07; 4335.16]	kPa	[164.25; 425.37]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			6.83069e+01
Coefficient B			-4.61105e+03
Coefficient C			-8.47488e+00
Coefficient D			1.21908e-05
Temperature range, min.			164.25
Temperature range, max.			425.37
T(K) Vapor pressure (kPa) 0 1000 2000 3000 4000 200 300 400
Pvap	0.07	kPa	164.25	Calculated Property
Pvap	1.34	kPa	193.26	Calculated Property
Pvap	10.67	kPa	222.28	Calculated Property
Pvap	48.90	kPa	251.29	Calculated Property
Pvap	156.21	kPa	280.30	Calculated Property
Pvap	390.73	kPa	309.32	Calculated Property
Pvap	825.19	kPa	338.33	Calculated Property
Pvap	1547.46	kPa	367.34	Calculated Property
Pvap	2668.00	kPa	396.36	Calculated Property
Pvap	4335.16	kPa	425.37	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Butadiene.

Mixtures

• Tetrahydropyran + 1,3-Butadiene
• Benzene + 1,3-Butadiene
• 1,3-Butadiene + Methyl Alcohol
• 1-Propanol + 1,3-Butadiene
• 1,3-Butadiene + 1-Propanol, 2-methyl-
• 2-Propanol, 2-methyl- + 1,3-Butadiene
• 1,3-Butadiene + 1-Pentanol
• 2-Pentanol + 1,3-Butadiene
• 1,3-Butadiene + 3-Pentanol
• Isopropyl Alcohol + 1,3-Butadiene
• 1,3-Butadiene + 1-Butanol
• 1,3-Butadiene + 2-Methyl-1-butanol
• 1-Butanol, 3-methyl- + 1,3-Butadiene
• 1,3-Butadiene + Amylene hydrate
• 2-Propen-1-ol + 1,3-Butadiene
• 1,3-Butadiene + 3-Buten-2-ol, 2-methyl-
• 3-Buten-1-ol, 3-methyl- + 1,3-Butadiene
• Toluene + 1,3-Butadiene
• 1,3-Butadiene + o-Xylene
• 1,3-Butadiene + Benzene, 1,3-dimethyl-

Find more mixtures with 1,3-Butadiene.

Sources

• KDB Pure (Korean Thermophysical Properties Databank)
• KDB Vapor Pressure Data
• Crippen Method
• Dortmund Data Bank Vapor-Liquid Equilibrium Data
• Henry s law constants of 1-butene, 2-methylpropene, trans-2-butene, and 1,3-butadiene in methanol at 374 490K
• Henry's constants and infinite dilution activity coefficients of propane, propene, butane, isobutene, 1-butene, isobutane, trans-2-butene and 1,3-butadiene in 1-propanol at T=(260 to 340) K
• Henry's constants and infinite dilution activity coefficients of propane, propene, butane, isobutane, 1-butene, isobutene, trans-2-butene, and 1,3-butadiene in isobutanol and tert-butanol
• Henry's constants and infinite dilution activity coefficients of propane, propene, butane, isobutane, 1-butene, isobutene, trans-2-butene, and 1,3-butadiene in 1-pentanol, 2-pentanol and 3-pentanol
• Henry's Constants and Infinite Dilution Activity Coefficients of Propane, Propene, Butane, Isobutane, 1-Butene, Isobutene, trans-2-Butene, and 1,3-butadiene in 2-propanol at 250-330 K
• Henry's Constants and Infinite Dilution Activity Coefficients of Propane, Propene, Butane, Isobutane, 1-Butene, Isobutene, trans-2-Butene and 1,3-Butadiene in 1-Butanol and 2-Butanol at (250 to 330) K
• Henry's law constants and infinite dilution activity coefficients of propane, propene, butane, isobutane, 1-butene, isobutene, trans-2-butene, and 1,3-butadiene in 2-methyl-1-butanol, 3-methyl-1-butanol, and 2-methyl-2-butanol
• Henry's Law Constants and Infinite Dilution Activity Coefficients of Propane, Propene, Butane, 2-Methylpropane, 1-Butene, 2-Methylpropene, trans-2-Butene, cis-2-Butene, 1,3-Butadiene, Dimethyl Ether, Chloroethane, and 1,1-Difluoroethane in 2-Propen-1-ol
• Henry s Law Constants and Infinite Dilution Activity Coefficients of Propane, Propene, Butane, 2-Methylpropane, 1-Butene, 2-Methylpropene, trans-2-Butene, cis-2-Butene, 1,3-Butadiene, Dimethyl Ether, Chloroethane, and 1,1-Difluoroethane in 2-Methyl-3-buten-2-ol and 3-Methyl-3-buten-1-ol
• Henry's Law Constants and Infinite Dilution Activity Coefficients of Propane, Propene, Butane, 2-Methylpropane, 1-Butene, 2-Methylpropene, trans-2-Butene, cis-2-Butene, 1,3-Butadiene, Dimethyl Ether, Chloroethane, and 1,1-Difluoroethane in Benzene, Toluene, o-Xylene, m-Xylene, p-Xylene, and Styrene
• Henry's Law Constants and Infinite Dilution Activity Coefficients of Propane, Propene, Butane, 2-Methylpropane, 1-Butene, 2-Methylpropene, trans-2-Butene, cis-2-Butene, 1,3-Butadiene, Dimethyl Ether, Chloroethane, and 1,1-Difluoroethane in 2-Methylphenol, 3-Methylphenol, and 4-Methylphenol
• Henry s Law Constants and Infinite Dilution Activity Coefficients of Propane, Propene, Butane, 2-Methylpropane, 1-Butene, 2-Methylpropene, trans-2-Butene, cis-2-Butene, 1,3-Butadiene, Dimethylether, Chloroethane, 1,1-Difluoroethane, and Hexane in Tetrahydropyran
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.