Chemical Properties of Benzoic acid, 3-methyl- (CAS 99-04-7)

Benzoic acid, 3-methyl-

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InChI
InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
InChI Key
GPSDUZXPYCFOSQ-UHFFFAOYSA-N
Formula
C8H8O2
SMILES
Cc1cccc(C(=O)O)c1
Molecular Weight1
136.15
CAS
99-04-7
Other Names
  • 3-Methylbenzoic acid
  • m-Methylbenzoic acid
  • m-Toluic acid
  • m-Toluylic acid
  • meta-Toluic acid
Sources

Physical Properties

Property Value Unit Source
PAff 829.80 kJ/mol NIST
BasG 798.80 kJ/mol NIST
Δcsolid -3866.50 ± 0.90 kJ/mol NIST
Δcsolid -3865.30 ± 0.79 kJ/mol NIST
Δcsolid -3862.00 kJ/mol NIST
Δf -146.48 kJ/mol Joback Calculated Property
Δfgas -327.90 ± 1.40 kJ/mol NIST
Δfgas -329.10 kJ/mol NIST
Δfsolid -424.90 ± 1.40 kJ/mol NIST
Δfsolid -426.10 ± 0.96 kJ/mol NIST
Δfus 15.81 kJ/mol Joback Calculated Property
Δsub 97.00 ± 0.30 kJ/mol NIST
Δsub 97.00 ± 0.30 kJ/mol NIST
Δsub 97.00 kJ/mol NIST
Δvap 59.77 kJ/mol Joback Calculated Property
IE 9.40 ± 0.20 eV NIST
logPoct/wat 1.69 Crippen Calculated Property
Pc 4356.87 kPa Joback Calculated Property
Tboil 536.20 K NIST
Tc 767.50 K Joback Calculated Property
Tfus 384.00 ± 1.50 K NIST
Tfus 384.40 ± 2.00 K NIST
Tfus 381.90 ± 0.20 K NIST
Vc 0.40 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 235.84 J/mol×K 560.15 Joback Calculated Property
Cp,solid 163.60 J/mol×K 298.0 NIST
η 0.00 Pa×s 560.15 Joback Calculated Property
ΔfusH 15.73 kJ/mol 381.9 NIST
ΔfusH 15.73 kJ/mol 381.9 NIST
ΔfusH 15.73 kJ/mol 381.9 NIST
ΔvapH 62.80 kJ/mol 503.0 NIST
ΔfusS 41.20 J/mol×K 381.9 NIST

Molecular Descriptors

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

Similar Compounds

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

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