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

1,3-Butadiene

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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
  • 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
  • Vinylethylene
  • «alpha»,«gamma»-Butadiene
Sources

Physical Properties

Property Value Unit Source
PAff 783.40 kJ/mol NIST
BasG 757.60 kJ/mol NIST
Δcgas -2540.40 ± 0.75 kJ/mol NIST
Δcliquid -2522.10 ± 0.96 kJ/mol NIST
Δf 158.48 kJ/mol Joback Calculated Property
Δfgas 108.80 ± 0.79 kJ/mol NIST
Δfgas 111.90 ± 0.96 kJ/mol NIST
Δfliquid 90.50 ± 0.96 kJ/mol NIST
Δfus 3.56 kJ/mol Joback Calculated Property
Δvap 21.47 kJ/mol NIST
Δvap 21.10 kJ/mol NIST
IE [9.03; 9.20] eV Show Hide
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
logPoct/wat 1.36 Crippen Calculated Property
Pc 4320.00 ± 100.00 kPa NIST
liquid 199.00 J/mol×K NIST
Tboil [268.20; 270.55] K Show Hide
Tboil 268.70 K NIST
Tboil 268.70 K NIST
Tboil 268.75 K NIST
Tboil 268.70 ± 0.40 K NIST
Tboil 268.70 ± 2.00 K NIST
Tboil 268.80 ± 0.40 K NIST
Tboil 268.70 ± 0.50 K NIST
Tboil 268.70 ± 0.40 K NIST
Tboil 268.20 ± 1.00 K NIST
Tboil 268.61 ± 0.20 K NIST
Tboil Outlier 270.55 ± 1.00 K NIST
Tboil 268.40 ± 1.00 K NIST
Tc 425.00 ± 1.00 K NIST
Tc 425.00 K NIST
Tfus [164.21; 164.50] K Show Hide
Tfus 164.25 K NIST
Tfus 164.30 ± 0.40 K NIST
Tfus 164.21 ± 0.04 K NIST
Tfus 164.21 ± 0.03 K NIST
Tfus 164.22 ± 0.04 K NIST
Tfus 164.23 ± 0.02 K NIST
Tfus Outlier 164.50 ± 0.20 K NIST
Ttriple 164.24 ± 0.02 K NIST
Vc 0.22 m3/kg-mol NIST

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 73.28 J/mol×K 284.28 Joback Calculated Property
Cp,liquid 123.65 J/mol×K 298.15 NIST
η 0.00 Pa×s 284.28 Joback Calculated Property
ΔfusH 7.98 kJ/mol 164.2 NIST
ΔfusH 7.98 kJ/mol 164.2 NIST
ΔfusH 7.98 kJ/mol 164.24 NIST
ΔvapH [0.08; 25.70] kJ/mol [203.00; 402.50] Show Hide
Plot of Enthalpy of vaporization at a given temperature.
ΔvapH 25.70 kJ/mol 203.0 NIST
ΔvapH 24.70 kJ/mol 220.0 NIST
ΔvapH 23.70 kJ/mol 234.5 NIST
ΔvapH 23.60 kJ/mol 244.5 NIST
ΔvapH 22.47 kJ/mol 268.7 NIST
ΔvapH 0.08 kJ/mol 273.15 NIST
ΔvapH 23.00 kJ/mol 294.0 NIST
ΔvapH 22.40 kJ/mol 348.5 NIST
ΔvapH 22.90 kJ/mol 402.5 NIST
ΔfusS 48.61 J/mol×K 164.24 NIST
ΔvapS 280.64 J/mol×K 273.15 NIST

Molecular Descriptors

Joback and Reid Groups
=CH2 2
=CH- 2

Similar Compounds

Allyl radical. Chromium, bis[«mu»-[(1-«eta»:2,3-«eta»)-2-propenyl]]bis(«eta»3-2-propenyl)di-, (Cr-Cr). Propene. 1,3-Pentadiene, (E)-. 1,3-Pentadiene, (Z)-. Cyclobutadiene. 1,3-Pentadiene. 2-Butene, (Z)-. 2-Butene. 2-Butene, (E)-. 2,4-Hexadiene, (E,Z)-. 2,4-Hexadiene. 2,4-Hexadiene, (E,E)-. 1,3,5-Hexatriene, (E)-. (Z),(Z)-2,4-Hexadiene.

Find more compounds similar to 1,3-Butadiene.

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