Chemical Properties of Phenylpropiolic acid (CAS 637-44-5)

Phenylpropiolic acid

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InChI
InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)
InChI Key
XNERWVPQCYSMLC-UHFFFAOYSA-N
Formula
C9H6O2
SMILES
O=C(O)C#Cc1ccccc1
Molecular Weight1
146.14
CAS
637-44-5
Other Names
  • 2-Propynoic acid, 3-phenyl-
  • 3-Phenylpropargylic acid
  • 3-Phenylpropiolic acid
  • 3-Phenylpropynoic acid
  • NSC 13669
  • Phenylacetylene monocarboxylic acid
  • Phenylacetylenecarboxylic acid
  • Phenylpropynoic acid
  • Propiolic acid, 3-phenyl-
  • Propiolic acid, phenyl-
  • «beta»-Phenylpropargylic acid
Sources

Physical Properties

Property Value Unit Source
Δcsolid -4277.30 kJ/mol NIST
Δf 74.37 kJ/mol Joback Calculated Property
Δfgas 14.93 kJ/mol Joback Calculated Property
Δfliquid -121.80 ± 4.00 kJ/mol NIST
Δfsolid 146.00 kJ/mol NIST
Δfus 21.92 kJ/mol Joback Calculated Property
Δvap 63.48 kJ/mol Joback Calculated Property
logPoct/wat 1.12 Crippen Calculated Property
Pc 4849.43 kPa Joback Calculated Property
Tboil 587.05 K Joback Calculated Property
Tc 815.32 K Joback Calculated Property
Tfus 410.00 ± 2.00 K NIST
Vc 0.42 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 241.34 J/mol×K 587.05 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

Phenylpropynoic acid methyl ester. Phenylpropargyl aldehyde. Ethylphenylpropiolate. 3-Phenyl-2-propyn-1-ol. 4-Phenyl-3-butyn-2-one. Benzene, 1-propynyl-. Phenylpropiolamide. 1-Phenylpenta-1-yn-3-one. Benzene, 1-butynyl-. 1-Phenyl-1-pentyne. Benzene, 1-methyl-4-(1-propynyl)-. Benzene, 1-hexynyl-. Benzene, 1,1'-(1,3-butadiyne-1,4-diyl)bis-. Tert-butyl(phenylacetylenyl)ketone. Isovalerylphenylacetylene.

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