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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	257.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.51	kJ/mol	Joback Calculated Property
ΔvapH°	85.09	kJ/mol	Relay (1.0) Calculated Property
IE	10.04	eV	Relay (1.0) Calculated Property
log10WS	-4.11		Relay (1.0) Calculated Property
logPoct/wat	2.076		Crippen Calculated Property
McVol	138.300	ml/mol	McGowan Calculated Property
Inp	[1925.00; 1925.00]
Inp	1925.00		NIST
Inp	1925.00		NIST
Tboil	570.44	K	Relay (1.0) Calculated Property
Tfus	402.58	K	Relay (1.0) Calculated Property

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[337.98; 359.99]	J/mol×K	[870.94; 1167.48]
Cp,gas	337.98	J/mol×K	870.94	Joback Calculated Property
Cp,gas	343.87	J/mol×K	920.36	Joback Calculated Property
Cp,gas	348.81	J/mol×K	969.79	Joback Calculated Property
Cp,gas	352.86	J/mol×K	1019.21	Joback Calculated Property
Cp,gas	356.04	J/mol×K	1068.64	Joback Calculated Property
Cp,gas	358.41	J/mol×K	1118.06	Joback Calculated Property
Cp,gas	359.99	J/mol×K	1167.48	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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