Chemical Properties of Benzoic acid, p-tert-butyl- (CAS 98-73-7)

Benzoic acid, p-tert-butyl-

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InChI
InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChI Key
KDVYCTOWXSLNNI-UHFFFAOYSA-N
Formula
C11H14O2
SMILES
CC(C)(C)c1ccc(C(=O)O)cc1
Molecular Weight1
178.23
CAS
98-73-7
Other Names
  • 4-(1,1-Dimethylethyl)benzoic acid
  • 4-t-Butylbenzoic acid
  • 4-tert-Butylbenzoic acid
  • Benzoic acid, 4-(1,1-dimethylethyl)-
  • Kyselina p-terc.butylbenzoova
  • NSC 4802
  • TBBA
  • p-t-Butylbenzoic acid
  • p-tert-Butylbenzoic acid
Sources

Physical Properties

Property Value Unit Source
Δcsolid -5826.57 ± 0.90 kJ/mol NIST
Δf -118.38 kJ/mol Joback Calculated Property
Δfgas -398.50 ± 2.00 kJ/mol NIST
Δfsolid -502.90 ± 1.70 kJ/mol NIST
Δfus 16.17 kJ/mol Joback Calculated Property
Δsub 104.40 kJ/mol NIST
Δvap 65.15 kJ/mol Joback Calculated Property
IE 8.94 eV NIST
IE 8.94 ± 0.02 eV NIST
logPoct/wat 2.68 Crippen Calculated Property
Pc 3142.03 kPa Joback Calculated Property
Tboil 625.56 K Joback Calculated Property
Tc 834.96 K Joback Calculated Property
Tfus 436.70 ± 0.00 K NIST
Tfus 438.50 ± 1.00 K NIST
Tfus 438.45 ± 0.50 K NIST
Vc 0.56 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 378.05 J/mol×K 625.56 Joback Calculated Property
η 0.00 Pa×s 625.56 Joback Calculated Property
ΔfusH 17.91 kJ/mol 440.0 NIST
ΔfusH 17.91 kJ/mol 440.0 NIST
ΔsubH 103.80 ± 0.40 kJ/mol 334.0 NIST
ΔsubH 104.40 ± 1.00 kJ/mol 334.1 NIST

Molecular Descriptors

Joback and Reid Groups
>C=O (nonring) 1
=CH- (ring) 4
-OH (alcohol) 1
=C< (ring) 2
>C< 1
-CH3 3

Similar Compounds

Benzoic acid, 4-(1-methylethyl)-. 4-Tert-butylbenzoic acid methyl ester. 4-Ethylbenzoic acid. Benzoic acid, 4-(1-methylethyl)-, methyl ester. Ethyl 4-t-butylbenzoate. 4-N-propylbenzoic acid. 4'-(2-Bromoethyl)benzoic acid. Benzenemethanol, 4-(1,1-dimethylethyl)-. 4-Acetylbenzoic acid. Benzoic acid, 4-tert-butyl-, propyl ester. 2-Methoxyethyl 4-tert-butyl benzoate. 4-Butylbenzoic acid. Benzoic acid, 4-ethyl-, methyl ester. 4-(2-hydroxy-2-propyl)benzaldehyde. Benzoic acid, 4-tert-butyl-, isobutyl ester.

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