Chemical Properties of 1,4-Butanedione, 1,4-diphenyl- (CAS 495-71-6)

1,4-Butanedione, 1,4-diphenyl-

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InChI
InChI=1S/C16H14O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10H,11-12H2
InChI Key
OSWWFLDIIGGSJV-UHFFFAOYSA-N
Formula
C16H14O2
SMILES
O=C(CCC(=O)c1ccccc1)c1ccccc1
Molecular Weight1
238.28
CAS
495-71-6
Other Names
  • 1,2-Dibenzoylethane
  • 1,4-Diphenyl-1,4-butanedione
  • 2,2''-Biacetophenone
  • Biphenacyl
  • Dibenzoylethane
  • Ethane, 1,2-dibenzoyl-
Sources

Physical Properties

Property Value Unit Source
Δcsolid -8041.40 ± 1.50 kJ/mol NIST
Δcsolid -8036.20 kJ/mol NIST
Δf 50.82 kJ/mol Joback Calculated Property
Δfgas -125.67 kJ/mol Joback Calculated Property
Δfsolid -255.60 ± 1.50 kJ/mol NIST
Δfsolid -261.00 kJ/mol NIST
Δfus 28.48 kJ/mol Joback Calculated Property
Δvap 69.25 kJ/mol Joback Calculated Property
IE 9.20 ± 0.05 eV NIST
logPoct/wat 3.53 Crippen Calculated Property
Pc 2587.22 kPa Joback Calculated Property
solid,1 bar 324.79 J/mol×K NIST
Tboil 726.58 K Joback Calculated Property
Tc 968.53 K Joback Calculated Property
Tfus 418.60 ± 0.20 K NIST
Vc 0.73 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 508.30 J/mol×K 726.58 Joback Calculated Property
Cp,solid 291.20 J/mol×K 296.0 NIST
Cp,solid 302.10 J/mol×K 303.0 NIST
η 0.00 Pa×s 726.58 Joback Calculated Property
ΔfusH 0.22 kJ/mol 187.0 NIST
ΔfusH 38.99 kJ/mol 418.6 NIST
ΔfusS 1.17 J/mol×K 187.0 NIST
ΔfusS 93.30 J/mol×K 418.6 NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 2
-CH2- 2
>C=O (nonring) 2
=CH- (ring) 10

Similar Compounds

1-Butanone, 1,4-diphenyl-. 1-Butanone, 1-phenyl-. 1-Butanone, 3-methyl-1-phenyl-. 1,4-Pentanedione, 1-phenyl-. 1-(4-Tolyl)-1-butanone. Valerophenone. .GAMMA.-chlorobutyrophenone. «beta»-Cyanopropiophenone. Propionamide, 3-benzoyl-. 1,4-Diphenyl-1-pentanone. 1-Hexanone, 1-phenyl-. Isocaprophenone. Heptanophenone. 1-Propanone, 1-phenyl-. 4-METHYL-1-PENTANOYLBENZENE.

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