Chemical Properties of 1(3H)-Isobenzofuranone (CAS 87-41-2)

1(3H)-Isobenzofuranone

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InChI
InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
InChI Key
WNZQDUSMALZDQF-UHFFFAOYSA-N
Formula
C8H6O2
SMILES
O=C1OCc2ccccc21
Molecular Weight1
134.13
CAS
87-41-2
Other Names
  • 1-Phthalanone
  • 2-Benzofuran-1(3h)-one
  • 2-Hydroxymethylbenzoic acid, «gamma»-lactone
  • Phthalide
  • Phthalolactone
Sources

Physical Properties

Property Value Unit Source
Δf -20.99 kJ/mol Joback Calculated Property
Δfgas -159.95 kJ/mol Joback Calculated Property
Δfsolid -366.00 kJ/mol NIST
Δfus 14.68 kJ/mol Joback Calculated Property
Δvap 45.32 kJ/mol Joback Calculated Property
logPoct/wat 1.36 Crippen Calculated Property
Pc 4559.21 kPa Joback Calculated Property
Tboil 563.20 K NIST
Tc 767.66 K Joback Calculated Property
Tfus 335.83 K Joback Calculated Property
Vc 0.36 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 208.42 J/mol×K 520.28 Joback Calculated Property
ΔvapH 59.30 kJ/mol 465.5 NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 2
-O- (ring) 1
>C=O (ring) 1
-CH2- (ring) 1
=CH- (ring) 4

Similar Compounds

Phthalic anhydride. Benzyl o-toluate. 2-Methylbenzoic acid anhydride. 1,2-Benzenedicarboxylic acid, mono(phenylmethyl) ester. 1,2-Benzenedicarboxylic acid, bis(phenylmethyl) ester. Benzoic acid, (2-methylphenyl)methyl ester. Phthalic acid, di(2-methylbenzyl) ester. Benzoic acid, 2-methyl-, methyl ester. 4-Methylphthalic anhydride. Methyl hydrogen phthalate. Dimethyl phthalate. 1,3-Isobenzofurandione, 4-methyl-. 2,6-(CH3)2-C6H3-COOCH3. Trimellitic anhydride. Phthalic acid, di(4-fluorobenzyl) ester.

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