Chemical Properties of Butanal (CAS 123-72-8)

Butanal

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InChI
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
InChI Key
ZTQSAGDEMFDKMZ-UHFFFAOYSA-N
Formula
C4H8O
SMILES
CCCC=O
Molecular Weight1
72.11
CAS
123-72-8
Other Names
  • 1-Butanal
  • Aldehyde butyrique
  • Aldeide butirrica
  • Butal
  • Butaldehyde
  • Butalyde
  • Butan-1-al
  • Butanaldehyde
  • Butyl aldehyde
  • Butyral
  • Butyraldehyd
  • Butyraldehyde
  • Butyric aldehyde
  • Butyrylaldehyde
  • NCI-C56291
  • NSC 62779
  • UN 1129
  • n-Butanal
  • n-Butyl aldehyde
  • n-Butyraldehyde
  • n-C3H7CHO
Sources

Physical Properties

Property Value Unit Source
PAff 792.70 kJ/mol NIST
BasG 760.80 kJ/mol NIST
Δcliquid -2477.10 ± 1.40 kJ/mol NIST
Δcliquid -2478.70 ± 0.71 kJ/mol NIST
EA 0.00 eV NIST
Δf -116.72 kJ/mol Joback Calculated Property
Δfgas [-211.80; -204.40] kJ/mol Show Hide
Δfgas -211.80 ± 0.92 kJ/mol NIST
Δfgas -204.40 ± 1.40 kJ/mol NIST
Δfgas -206.70 kJ/mol NIST
Δfgas -205.10 kJ/mol NIST
Δfliquid [-245.40; -238.10] kJ/mol Show Hide
Δfliquid -245.40 ± 0.84 kJ/mol NIST
Δfliquid -238.10 ± 1.50 kJ/mol NIST
Δfliquid -240.30 kJ/mol NIST
Δfliquid -238.70 ± 0.71 kJ/mol NIST
Δfus 8.40 kJ/mol Joback Calculated Property
Δvap [33.20; 33.70] kJ/mol Show Hide
Δvap 33.20 kJ/mol NIST
Δvap 33.60 kJ/mol NIST
Δvap 33.70 ± 0.40 kJ/mol NIST
Δvap 33.70 ± 0.40 kJ/mol NIST
Δvap 33.70 kJ/mol NIST
IE [9.73; 9.86] eV Show Hide
IE 9.82 ± 0.04 eV NIST
IE 9.83 eV NIST
IE 9.80 eV NIST
IE 9.73 ± 0.01 eV NIST
IE 9.84 ± 0.01 eV NIST
IE 9.73 ± 0.03 eV NIST
IE 9.86 ± 0.02 eV NIST
IE 9.85 eV NIST
IE 9.83 eV NIST
logPoct/wat 0.99 Crippen Calculated Property
Pc 4320.00 ± 100.00 kPa NIST
gas 344.80 ± 4.20 J/mol×K NIST
liquid 242.70 J/mol×K NIST
liquid 246.90 J/mol×K NIST
Tboil [75.70; 1021.99] K Show Hide
Tboil 348.70 K NIST
Tboil Outlier 1021.99 ± 0.10 K NIST
Tboil 347.95 ± 0.40 K NIST
Tboil 347.94 ± 0.30 K NIST
Tboil 347.95 K NIST
Tboil 347.40 ± 0.50 K NIST
Tboil 347.65 ± 0.50 K NIST
Tboil 347.85 ± 1.00 K NIST
Tboil 344.90 ± 3.00 K NIST
Tboil 347.35 ± 1.00 K NIST
Tboil 348.35 ± 0.50 K NIST
Tboil 348.40 ± 0.60 K NIST
Tboil 346.00 ± 3.00 K NIST
Tboil 348.35 ± 0.50 K NIST
Tboil 348.65 ± 1.00 K NIST
Tboil 349.15 ± 2.00 K NIST
Tboil 348.65 ± 1.00 K NIST
Tboil 347.75 ± 0.50 K NIST
Tboil 347.95 ± 0.30 K NIST
Tboil 346.15 ± 2.00 K NIST
Tboil 348.05 ± 1.00 K NIST
Tboil 346.65 ± 1.00 K NIST
Tboil 346.65 ± 2.00 K NIST
Tboil 347.85 ± 0.50 K NIST
Tboil 346.00 ± 3.00 K NIST
Tboil 350.15 ± 1.00 K NIST
Tboil 347.40 ± 1.00 K NIST
Tboil Outlier 75.70 ± 0.50 K NIST
Tboil 348.15 ± 2.00 K NIST
Tboil 345.65 ± 3.00 K NIST
Tboil 348.15 ± 2.00 K NIST
Tboil 346.65 ± 2.00 K NIST
Tboil 348.15 ± 3.00 K NIST
Tboil 348.15 ± 2.00 K NIST
Tc 537.10 ± 4.00 K NIST
Tc 537.20 ± 0.80 K NIST
Tfus [174.00; 177.00] K Show Hide
Tfus 176.75 K NIST
Tfus 176.60 ± 1.00 K NIST
Tfus 176.60 ± 1.00 K NIST
Tfus 174.00 ± 2.00 K NIST
Tfus 177.00 ± 2.00 K NIST
Tfus 176.55 ± 0.30 K NIST
Tfus 174.00 ± 1.00 K NIST
Tfus 176.10 ± 1.00 K NIST
Tfus 174.20 ± 0.50 K NIST
Ttriple 176.28 ± 0.02 K NIST
Ttriple 176.80 ± 0.20 K NIST
Ttriple 176.80 ± 0.20 K NIST
Vc 0.28 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 112.13 J/mol×K 339.58 Joback Calculated Property
Cp,liquid 164.70 J/mol×K 298.15 NIST
Cp,liquid 163.51 J/mol×K 298.15 NIST
η 0.00 Pa×s 339.58 Joback Calculated Property
ΔfusH 10.77 kJ/mol 176.28 NIST
ΔfusH 11.09 kJ/mol 176.8 NIST
ΔfusH 11.10 kJ/mol 176.8 NIST
ΔvapH [32.90; 34.20] kJ/mol [305.50; 339.00] Show Hide
ΔvapH 33.90 kJ/mol 305.5 NIST
ΔvapH 34.20 kJ/mol 321.0 NIST
ΔvapH 33.30 kJ/mol 325.5 NIST
ΔvapH 32.90 kJ/mol 339.0 NIST
ΔfusS 61.11 J/mol×K 176.28 NIST
ΔfusS 62.81 J/mol×K 176.8 NIST

Molecular Descriptors

Joback and Reid Groups
-CH2- 2
-CH3 1
O=CH- (aldehyde) 1

Similar Compounds

Pentanal. Propanoyl. Propanal. Glutaraldehyde. Butanal, 3-methyl-. 2-Butanone. 2-Pentanone. Hexanal. Cyclobutanone. Butanal, 2-methyl-. (S)-2-methylbutanal. Propanedial. Cyclopropanecarboxaldehyde. .beta.-Cyanopropionaldehyde. 4-Pentenal.

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