Chemical Properties of 1,3-Benzenedicarboxylic acid (CAS 121-91-5)

1,3-Benzenedicarboxylic acid

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InChI
InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChI Key
QQVIHTHCMHWDBS-UHFFFAOYSA-N
Formula
C8H6O4
SMILES
O=C(O)c1cccc(C(=O)O)c1
Molecular Weight1
166.13
CAS
121-91-5
Other Names
  • 1,3-Benzenedicarboxylic acid
  • Acide isophtalique
  • Benzene,1,3-dicarboxylic acid
  • IPA
  • Kyselina isoftalova
  • NSC 15310
  • m-Benzenedicarboxylic acid
  • m-Dicarboxybenzene
  • m-Phthalic acid
Sources

Physical Properties

Property Value Unit Source
Δcsolid [-3217.85; -3202.60] kJ/mol Show Hide
Δcsolid -3204.10 ± 1.50 kJ/mol NIST
Δcsolid -3202.60 ± 0.50 kJ/mol NIST
Δcsolid -3217.85 kJ/mol NIST
Δcsolid -3215.37 kJ/mol NIST
Δf -412.22 kJ/mol Joback Calculated Property
Δfgas -513.01 kJ/mol Joback Calculated Property
Δfsolid -801.50 ± 1.50 kJ/mol NIST
Δfsolid -803.04 kJ/mol NIST
Δfus 21.50 kJ/mol Joback Calculated Property
Δsub 142.00 ± 0.70 kJ/mol NIST
Δvap 83.19 kJ/mol Joback Calculated Property
IE 10.00 ± 0.20 eV NIST
logPoct/wat 1.08 Crippen Calculated Property
Pc 5406.57 kPa Joback Calculated Property
Tboil 706.20 K Joback Calculated Property
Tc 907.67 K Joback Calculated Property
Tfus 440.36 K Joback Calculated Property
Vc 0.43 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 282.80 J/mol×K 706.2 Joback Calculated Property
Cp,solid 201.70 J/mol×K 323.0 NIST
Cp,solid 201.70 J/mol×K 323.0 NIST
η 0.00 Pa×s 706.2 Joback Calculated Property
ΔfusH 43.20 kJ/mol 617.4 NIST
ΔsubH 134.60 ± 1.60 kJ/mol 450.0 NIST
ΔsubH 114.20 kJ/mol 528.0 NIST
ΔsubH 106.70 ± 2.20 kJ/mol 528.0 NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 2
-OH (alcohol) 2
>C=O (nonring) 2
=CH- (ring) 4

Similar Compounds

Ammonium m-phthalate. Ammonium acid m-phthalate. 1,3,5-Benzenetricarboxylic acid. Benzoic acid, 3-formyl-. Benzoic acid, 3-methyl-. Benzoic acid, 3,5-dimethyl-. 1,3-Benzenedicarboxylic acid, monomethyl ester. 1,3-Benzenedicarboxylic acid, dimethyl ester. 1,3,5-Benzenetricarboxylic acid, trimethyl ester. Benzoic acid, 3-methyl-, methyl ester. 3,5-(CH3)2-C6H3-COOCH3. Benzoic acid, 3,4-dimethyl-. 1,3-Benzenedicarboxylic acid, diethyl ester. C8H7ClO2. Benzoic acid, 3-cyano-.

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