Chemical Properties of 5,5-dimethylbarbituric acid

InChI

InChI=1S/C6H8N2O3/c1-6(2)3(9)7-5(11)8-4(6)10/h1-2H3,(H2,7,8,9,10,11)

InChI Key

LAOZSCRCYVBSJA-UHFFFAOYSA-N

Formula

C6H8N2O3

SMILES

CC1(C)C(=O)NC(=O)NC1=O

Molecular Weight¹

156.14

Other Names

• 5,5-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
• 5,5-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-575.88	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.90	kJ/mol	Thermophysical Study of Several Barbituric Acid Derivatives by Differential Scanning Calorimetry (DSC)
IE	9.74	eV	Relay (1.0) Calculated Property
log10WS	[-1.74; -1.74]
log10WS	-1.74		Aq. Solubility Prediction
log10WS	-1.74		Estimated Solubility
log10WS	-1.74		Rytting (2005)
logPoct/wat	-0.621		Crippen Calculated Property
McVol	109.210	ml/mol	McGowan Calculated Property
Tfus	520.09	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[144.05; 381.11]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.49700e+01
Coefficient B			4.56140e-01
Coefficient C			-6.30000e-05
Coefficient D			-3.70000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	144.05	J/mol×K	273.00	Calculated Property
Cp,gas	176.82	J/mol×K	353.78	Calculated Property
Cp,gas	208.26	J/mol×K	434.56	Calculated Property
Cp,gas	238.24	J/mol×K	515.33	Calculated Property
Cp,gas	266.66	J/mol×K	596.11	Calculated Property
Cp,gas	293.39	J/mol×K	676.89	Calculated Property
Cp,gas	318.31	J/mol×K	757.67	Calculated Property
Cp,gas	341.32	J/mol×K	838.44	Calculated Property
Cp,gas	362.29	J/mol×K	919.22	Calculated Property
Cp,gas	381.11	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

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
• Thermophysical Study of Several Barbituric Acid Derivatives by Differential Scanning Calorimetry (DSC)
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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