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
  • TRANS-BUTADIENE
  • Vinylethylene
  • «alpha»,«gamma»-Butadiene
  • «alpha»,«gamma»-Butadiene

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
Δcgas -2540.40 ± 0.75 kJ/mol NIST
Δcliquid -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
Δf 150.80 kJ/mol KDB
Δc,grossH 2520.11 kJ/mol KDB
Δc,netH 2388.060 kJ/mol KDB
Δfgas [108.80; 111.90] kJ/mol Show Hide
Δfgas 110.20 kJ/mol KDB
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 [21.10; 21.47] kJ/mol Show Hide
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
log10WS [-1.87; -1.87]   Show Hide
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 Show Hide
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]   Show Hide
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]   Show Hide
I 507.00 NIST
I 487.00 NIST
liquid 199.00 J/mol×K NIST
Tboil 268.74 K KDB
Tc [425.00; 425.00] K Show Hide
Tc 425.00 K KDB
Tc 425.00 ± 1.00 K NIST
Tc 425.00 K NIST
Tfus [162.20; 164.20] K Show Hide
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 Show Hide
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] Show Hide
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] Show Hide
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] Show Hide
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] Show Hide
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... Show Hide
Equationln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A6.83069e+01
Coefficient B-4.61105e+03
Coefficient C-8.47488e+00
Coefficient D1.21908e-05
Temperature range, min.164.25
Temperature range, max.425.37
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

Trans-1-chloro-1,3-butadiene. Cis-1-chloro-1,3-butadiene. 1,3-Butadiene, 2-chloro-. Allyl radical. Trans-1-cyano-1,3-butadiene. 1,3,5-Hexatriene, (E)-. 2,4-Pentadienenitrile. 1,3,5-Hexatriene. Cis-1-cyano-1,3-butadiene. 1,3,5-Hexatriene, (Z)-. Cyclobutadiene. Propene. Propene-d6. (Z)-1,3-Butadien-1-ol. (E)-1,3-Butadien-1-ol.

Find more compounds similar to 1,3-Butadiene.

Mixtures

Sources

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

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