Chemical Properties of 3-Methyl-2,4,6-trinitro-phenol (CAS 602-99-3)

3-Methyl-2,4,6-trinitro-phenol

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InChI
InChI=1S/C7H5N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,11H,1H3
InChI Key
YYGJRRYSYLLCQH-UHFFFAOYSA-N
Formula
C7H5N3O7
SMILES
Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
Molecular Weight1
243.13
CAS
602-99-3
Other Names
  • 2,4,6-Trinitro-3-methylphenol
  • 2,4,6-Trinitro-m-cresol
  • 3-Methylpicric acid
  • Cresylite
  • Methylpicric acid
  • NSC 3182
  • Phenol, 3-methyl-2,4,6-trinitro-
  • Picric acid, 3-methyl-
  • Picric acid, methyl-
  • Trinitro-m-cresol
  • Trinitro-m-cresolic acid
  • Trinitro-meta-cresol
  • UN 0216
  • m-Cresol, 2,4,6-trinitro-
Sources

Physical Properties

Property Value Unit Source
Δcsolid -3212.70 ± 3.20 kJ/mol NIST
Δcsolid -3213.90 ± 3.20 kJ/mol NIST
Δf 43.61 kJ/mol Joback Calculated Property
Δfgas -195.28 kJ/mol Joback Calculated Property
Δfus 46.63 kJ/mol Joback Calculated Property
Δsub 111.20 ± 2.10 kJ/mol NIST
Δsub 104.60 kJ/mol NIST
Δvap 98.22 kJ/mol Joback Calculated Property
logPoct/wat 1.43 Crippen Calculated Property
Pc 4966.33 kPa Joback Calculated Property
Tboil 937.32 K Joback Calculated Property
Tc 1229.70 K Joback Calculated Property
Tfus 775.18 K Joback Calculated Property
Vc 0.53 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 404.16 J/mol×K 937.32 Joback Calculated Property
ΔsubH 103.30 kJ/mol 337.5 NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 5
-NO2 3
-CH3 1
-OH (phenol) 1
=CH- (ring) 1

Similar Compounds

3-Methyl-2-nitrophenol. Phenol, 2-methyl-3,5-dinitro-. Trinitrotoluene. Phenol, 2-methyl-4,6-dinitro-. Trimethyl amine picrate. Benzenamine, 2-methyl-3,5-dinitro-. 2,4,6-Trinitrophenol. Anisole, 3,5-dimethyl-2-nitro-. Picramic acid. P-toluidine, 3,5-dinitro-. 2,4-Dinitro-1,3-dimethyl-benzene. Musk ambrette (artificial). Dinitromesitylene. 1,2,4-Triazole, 3-amino-, picrate. Phenol, 4-methyl-2,6-dinitro-.

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