Chemical Properties of 5,7-Diazaspiro[2.5]octane-4,6,8-trione

InChI

InChI=1S/C6H6N2O3/c9-3-6(1-2-6)4(10)8-5(11)7-3/h1-2H2,(H2,7,8,9,10,11)

InChI Key

PQVZDTWRGIHYCU-UHFFFAOYSA-N

Formula

C6H6N2O3

SMILES

O=C1NC(=O)C2(CC2)C(=O)N1

Molecular Weight¹

154.13

Other Names

• cyclopropyl-5-spirobarbituric acid

• 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).
• 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	0.5313		Relay (1.0) Calculated Property
ΔfG°	-93.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-443.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.71	kJ/mol	Joback Calculated Property
ΔvapH°	85.67	kJ/mol	Relay (1.0) Calculated Property
IE	9.72	eV	Relay (1.0) Calculated Property
log10WS	[-1.89; -1.89]
log10WS	-1.89		Aq. Solubility Prediction
log10WS	-1.89		Estimated Solubility
log10WS	-1.89		Rytting (2005)
logPoct/wat	-0.867		Crippen Calculated Property
McVol	98.350	ml/mol	McGowan Calculated Property
Pc	6389.77	kPa	Joback Calculated Property
Tboil	553.40	K	Relay (1.0) Calculated Property
Tc	833.79	K	Relay (1.0) Calculated Property
Tfus	517.08	K	Relay (1.0) Calculated Property
Vc	0.337	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[266.48; 341.53]	J/mol×K	[664.17; 953.82]
Cp,gas	266.48	J/mol×K	664.17	Joback Calculated Property
Cp,gas	280.21	J/mol×K	712.44	Joback Calculated Property
Cp,gas	293.33	J/mol×K	760.72	Joback Calculated Property
Cp,gas	305.95	J/mol×K	808.99	Joback Calculated Property
Cp,gas	318.13	J/mol×K	857.27	Joback Calculated Property
Cp,gas	329.96	J/mol×K	905.54	Joback Calculated Property
Cp,gas	341.53	J/mol×K	953.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5,7-Diazaspiro[2.5]octane-4,6,8-trione.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method

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