Chemical Properties of Hydantoin (CAS 461-72-3)

InChI

InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)

InChI Key

WJRBRSLFGCUECM-UHFFFAOYSA-N

Formula

C3H4N2O2

SMILES

O=C1CNC(=O)N1

Molecular Weight¹

100.08

CAS

461-72-3

Other Names

• 2,4(3H,5H)-Imidazoledione
• 2,4-Imidazolidinedione
• 2-Imidazolin-4(or 5)-one, 2-hydroxy-
• Glycolylurea
• Imidazole-2,4(3H,5H)-dione

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_fH°_solid : Solid phase 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).
• 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	0.5183		Relay (1.0) Calculated Property
ΔcH°solid	-1170.30 ± 0.76	kJ/mol	NIST
ΔfG°	-51.12	kJ/mol	Joback Calculated Property
ΔfH°gas	-317.86	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-581.90 ± 1.10	kJ/mol	NIST
ΔfusH°	14.59	kJ/mol	Joback Calculated Property
ΔvapH°	77.54	kJ/mol	Relay (1.0) Calculated Property
IE	[9.90; 10.20]	eV
IE	10.20 ± 0.05	eV	NIST
IE	9.90	eV	NIST
log10WS	[-0.40; -0.40]
log10WS	-0.40		Aq. Solubility Prediction
log10WS	-0.40		Estimated Solubility
logPoct/wat	-1.174		Crippen Calculated Property
McVol	65.370	ml/mol	McGowan Calculated Property
Pc	7267.82	kPa	Joback Calculated Property
Tboil	536.49	K	Relay (1.0) Calculated Property
Tc	793.16	K	Relay (1.0) Calculated Property
Tfus	495.80	K	Experimental and computational study of the energetics of hydantoin and 2-thiohydantoin
Vc	0.247	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[133.61; 186.06]	J/mol×K	[520.73; 783.12]
Cp,gas	133.61	J/mol×K	520.73	Joback Calculated Property
Cp,gas	143.17	J/mol×K	564.46	Joback Calculated Property
Cp,gas	152.54	J/mol×K	608.19	Joback Calculated Property
Cp,gas	161.61	J/mol×K	651.93	Joback Calculated Property
Cp,gas	170.29	J/mol×K	695.66	Joback Calculated Property
Cp,gas	178.47	J/mol×K	739.39	Joback Calculated Property
Cp,gas	186.06	J/mol×K	783.12	Joback Calculated Property
Cp,solid	117.09	J/mol×K	298.15	Evaluation of sublimation enthalpy by thermogravimetry: Analysis of the diffusion effects in the case of methyl and phenyl substituted hydantoins

Similar Compounds

Find more compounds similar to Hydantoin.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Experimental and computational study of the energetics of hydantoin and 2-thiohydantoin
• Evaluation of sublimation enthalpy by thermogravimetry: Analysis of the diffusion effects in the case of methyl and phenyl substituted hydantoins
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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