Chemical Properties of Picramic acid (CAS 96-91-3)

Picramic acid

InChI
InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2
InChI Key
QXYMVUZOGFVPGH-UHFFFAOYSA-N
Formula
C6H5N3O5
SMILES
Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
Molecular Weight1
199.12
CAS
96-91-3
Other Names
  • 1-Amino-2-hydroxy-3,5-dinitrobenzene
  • 2,4-Dinitro-6-aminophenol
  • 2-Amino-4,6-dinitrophenol
  • 4,6-Dinitro-2-aminophenol
  • 6-Amino-2,4-dinitrophenol
  • Acide picramique
  • C.I. Oxidation Base 21
  • Fourrine 4R
  • Fourrine 93
  • Furro 4R
  • NSC 36939
  • Oxidation Base 21
  • Phenol, 2-amino-4,6-dinitro-
  • Zoba 4R
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Physical Properties

Property Value Unit Source
ΔcH°solid [-2832.05; -2829.00] kJ/mol Show Hide
ΔcH°solid -2829.00 kJ/mol NIST
ΔcH°solid -2832.05 kJ/mol NIST
ΔfH°gas -93.26 kJ/mol Relay (1.0) Calculated Property
ΔfH°solid [-246.60; -243.60] kJ/mol Show Hide
ΔfH°solid -246.60 kJ/mol NIST
ΔfH°solid -243.60 kJ/mol NIST
ΔfusH° 38.26 kJ/mol Joback Calculated Property
ΔvapH° 89.30 kJ/mol Relay (1.0) Calculated Property
IE 8.90 eV Relay (1.0) Calculated Property
log10WS -2.17 Relay (1.0) Calculated Property
logPoct/wat 0.791 Crippen Calculated Property
McVol 122.330 ml/mol McGowan Calculated Property
Tboil 566.31 K Relay (1.0) Calculated Property
Tfus 442.15 K Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [172.21; 355.12] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A6.80000e-01
Coefficient B7.91120e-01
Coefficient C-6.56280e-04
Coefficient D2.19600e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 172.21 J/mol×K 273.00 Calculated Property
Cp,gas 208.15 J/mol×K 353.78 Calculated Property
Cp,gas 238.56 J/mol×K 434.56 Calculated Property
Cp,gas 264.14 J/mol×K 515.33 Calculated Property
Cp,gas 285.58 J/mol×K 596.11 Calculated Property
Cp,gas 303.59 J/mol×K 676.89 Calculated Property
Cp,gas 318.86 J/mol×K 757.67 Calculated Property
Cp,gas 332.07 J/mol×K 838.44 Calculated Property
Cp,gas 343.93 J/mol×K 919.22 Calculated Property
Cp,gas 355.12 J/mol×K 1000.00 Calculated Property

Similar Compounds

Phenol, 2,4,6-trinitro-. 4-amino-2-nitrophenol. 2-amino-4-nitrophenol. STYPHNIC ACID. Phenol, 2,4-dinitro-. Phenol, 2,3,4,6-tetranitro. Phenol, 2,6-dinitro-4-fluoro-,. Dinitro-2,6-phenol. Picric acid, calcium salt. 1-Naphthalenol, 2,4-dinitro-. Benzenamine, 2-methoxy-5-nitro-. Picric acid, sodium salt. p-Anisidine, 3-nitro-. 2-Methoxy-1,3,5-trinitrobenzene. 2,4,6-TRINITRO-3-METHYLPHENOL.

Find more compounds similar to Picramic acid.

Sources

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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