Chemical Properties of Diatrizoic acid

InChI

InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)

InChI Key

YVPYQUNUQOZFHG-UHFFFAOYSA-N

Formula

C11H9I3N2O4

SMILES

CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I

Molecular Weight¹

613.92

• 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).
• 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).
• 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
ΔfG°	-64.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-243.61	kJ/mol	Joback Calculated Property
ΔfusH°	48.64	kJ/mol	Joback Calculated Property
ΔvapH°	123.57	kJ/mol	Joback Calculated Property
log10WS	[-2.79; -2.01]
log10WS	-2.01		Aq. Sol...
log10WS	-2.79		Rytting...
logPoct/wat	3.115		Crippen Calculated Property
McVol	250.090	ml/mol	McGowan Calculated Property
Pc	3166.83	kPa	Joback Calculated Property
Tboil	1136.21	K	Joback Calculated Property
Tc	1408.63	K	Joback Calculated Property
Tfus	792.86	K	Joback Calculated Property
Vc	0.914	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[558.26; 586.13]	J/mol×K	[1136.21; 1408.63]
Cp,gas	558.26	J/mol×K	1136.21	Joback Calculated Property
Cp,gas	563.41	J/mol×K	1181.61	Joback Calculated Property
Cp,gas	568.25	J/mol×K	1227.02	Joback Calculated Property
Cp,gas	572.87	J/mol×K	1272.42	Joback Calculated Property
Cp,gas	577.33	J/mol×K	1317.82	Joback Calculated Property
Cp,gas	581.72	J/mol×K	1363.23	Joback Calculated Property
Cp,gas	586.13	J/mol×K	1408.63	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diatrizoic acid.

Sources

• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method

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