Chemical Properties of Benzoylformic acid (CAS 611-73-4)

Benzoylformic acid

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InChI
InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
InChI Key
FAQJJMHZNSSFSM-UHFFFAOYSA-N
Formula
C8H6O3
SMILES
O=C(O)C(=O)c1ccccc1
Molecular Weight1
150.13
CAS
611-73-4
Other Names
  • 2-Oxo-2-phenylacetic acid
  • Benzeneacetic acid, «alpha»-oxo-
  • Benzeneglyoxylic acid
  • Formic acid, benzoyl-
  • Glyoxylic acid, phenyl-
  • Oxophenylacetic acid
  • Phenylgloxylic acid
  • Phenylglyoxylic acid
  • «alpha»-Ketophenylacetic acid
Sources

Physical Properties

Property Value Unit Source
Δcsolid -3518.35 ± 0.70 kJ/mol NIST
Δf -265.77 kJ/mol Joback Calculated Property
Δfgas -388.70 ± 1.00 kJ/mol NIST
Δfsolid -487.22 ± 0.80 kJ/mol NIST
Δfus 17.80 kJ/mol Joback Calculated Property
Δsub 98.50 kJ/mol NIST
Δvap 65.85 kJ/mol Joback Calculated Property
logPoct/wat 0.954 Crippen Calculated Property
Pc 4842.69 kPa Joback Calculated Property
Tboil 609.04 K Joback Calculated Property
Tc 823.00 K Joback Calculated Property
Tfus 338.90 ± 0.50 K NIST
Vc 0.406 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 246.74 J/mol×K 609.04 Joback Calculated Property
Cp,solid 192.90 J/mol×K 298.15 NIST
η 0.0001102 Pa×s 609.04 Joback Calculated Property
ΔfusH 21.80 kJ/mol 338.9 NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 1
-OH (alcohol) 1
>C=O (nonring) 2
=CH- (ring) 5

Similar Compounds

Benzeneacetic acid, .alpha.-oxo-, methyl ester. Benzeneacetic acid, .alpha.-oxo-, ethyl ester. .alpha.-Hydroxyacetophenone. Phenylglyoxal. .alpha.-Methoxyacetophenone. Benzeneacetic acid, .alpha.-oxo-, trimethylsilyl ester. 4-Nitrophenylglyoxylic acid. Ethanone, 2-ethoxy-1-phenyl-. P-bromo-a-hydroxy acetophenone. Benzeneacetic acid. 1,2-Propanedione, 1-phenyl-. Ethanedione, diphenyl-. Acetophenone. Ethanone, 2-(acetyloxy)-1-phenyl-. P-biphenylglyoxal, hydrate.

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