Chemical Properties of Nifuratel (CAS 4936-47-4)

InChI

InChI=1S/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3/b11-4-

InChI Key

SRQKTCXJCCHINN-WCIBSUBMSA-N

Formula

C10H11N3O5S

SMILES

CSCC1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)O1

Molecular Weight¹

285.28

CAS

4936-47-4

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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

Property	Value	Unit	Source
ω	0.7555		Relay (1.0) Calculated Property
ΔfG°	56.83	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-216.57	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	100.28	kJ/mol	Relay (1.0) Calculated Property
IE	8.39	eV	Relay (1.0) Calculated Property
log10WS	-3.02		Relay (1.0) Calculated Property
logPoct/wat	1.705		Crippen Calculated Property
McVol	184.180	ml/mol	McGowan Calculated Property
Pc	2703.27	kPa	Relay (1.0-beta) Calculated Property
Inp	[2590.00; 2590.00]
Inp	2590.00		NIST
Inp	2590.00		NIST
Tboil	630.51	K	Relay (1.0) Calculated Property
Tc	924.74	K	Relay (1.0) Calculated Property
Tfus	350.01	K	Relay (1.0) Calculated Property
Vc	0.666	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Nifuratel.

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
• McGowan Method
• NIST Webbook

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