Chemical Properties of 5,5-Diisopropylbarbituric acid

InChI

InChI=1S/C10H16N2O3/c1-5(2)10(6(3)4)7(13)11-9(15)12-8(10)14/h5-6H,1-4H3,(H2,11,12,13,14,15)

InChI Key

NSQYIEOSFPLTJA-UHFFFAOYSA-N

Formula

C10H16N2O3

SMILES

CC(C)C1(C(C)C)C(=O)NC(=O)NC1=O

Molecular Weight¹

212.25

Other Names

• 5,5-diisopropylbarbital

• 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	0.5775		Relay (1.0) Calculated Property
ΔfG°	-144.95	kJ/mol	Joback Calculated Property
ΔfH°gas	-588.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.86	kJ/mol	Joback Calculated Property
ΔvapH°	88.82	kJ/mol	Relay (1.0) Calculated Property
IE	9.50	eV	Relay (1.0) Calculated Property
log10WS	[-2.77; -2.77]
log10WS	-2.77		Aq. Solubility Prediction
log10WS	-2.77		Estimated Solubility
log10WS	-2.77		Rytting (2005)
logPoct/wat	0.651		Crippen Calculated Property
McVol	165.570	ml/mol	McGowan Calculated Property
Pc	3239.34	kPa	Joback Calculated Property
Tboil	533.62	K	Relay (1.0) Calculated Property
Tc	815.20	K	Relay (1.0) Calculated Property
Tfus	512.79	K	Relay (1.0) Calculated Property
Vc	0.544	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[495.56; 591.83]	J/mol×K	[747.67; 1010.94]
Cp,gas	495.56	J/mol×K	747.67	Joback Calculated Property
Cp,gas	514.13	J/mol×K	791.55	Joback Calculated Property
Cp,gas	531.68	J/mol×K	835.43	Joback Calculated Property
Cp,gas	548.23	J/mol×K	879.31	Joback Calculated Property
Cp,gas	563.76	J/mol×K	923.18	Joback Calculated Property
Cp,gas	578.30	J/mol×K	967.06	Joback Calculated Property
Cp,gas	591.83	J/mol×K	1010.94	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5,5-Diisopropylbarbituric acid.

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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