Chemical Properties of Thiocyanic acid, 2,4-dinitrophenyl ester (CAS 1594-56-5)

InChI

InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H

InChI Key

XQDQRCRASHAZBA-UHFFFAOYSA-N

Formula

C7H3N3O4S

SMILES

N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

Molecular Weight¹

225.18

CAS

1594-56-5

Other Names

• DNRB
• Gryzbol
• Grzybol
• Nirit
• Nirit Supra
• Rhodandinitrobenzol
• Rodatox 60
• RDNB
• 2,4-Dinitrophenyl thiocyanate
• 2,4-Dinitrothiocyanatobenzene
• 2317-W
• Thiocyano-2,4-dinitrobenzene
• DNTB
• Nitrite
• Tri-Rodazene
• Trirodazeen
• 2,4-Dinitro-1-thiocyanobenzene
• 2,4-Dinitrothiocyanobenzene
• 2,4-Dinitrofenylthiokyanat
• 2,4-Dinitro-rhodanbenzol
• NBT
• NBT (pesticide)
• NSC 540
• 2,4-Dinitro-1-thiocyanato-benzene

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[337.96; 359.98]	J/mol×K	[870.74; 1167.22]
Cp,gas	337.96	J/mol×K	870.74	Joback Calculated Property
Cp,gas	343.84	J/mol×K	920.15	Joback Calculated Property
Cp,gas	348.79	J/mol×K	969.57	Joback Calculated Property
Cp,gas	352.84	J/mol×K	1018.98	Joback Calculated Property
Cp,gas	356.03	J/mol×K	1068.39	Joback Calculated Property
Cp,gas	358.40	J/mol×K	1117.80	Joback Calculated Property
Cp,gas	359.98	J/mol×K	1167.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to Thiocyanic acid, 2,4-dinitrophenyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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