Chemical Properties of 5-ethyl-5-methyl-1,3-diazinane-2,4,6-trione

InChI

InChI=1S/C7H10N2O3/c1-3-7(2)4(10)8-6(12)9-5(7)11/h3H2,1-2H3,(H2,8,9,10,11,12)

InChI Key

RCFRTWDBBMGLGK-UHFFFAOYSA-N

Formula

C7H10N2O3

SMILES

CCC1(C)C(=O)NC(=O)NC1=O

Molecular Weight¹

170.17

Other Names

• 5-methyl-5-ethylbarbituric 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	0.5492		Relay (1.0) Calculated Property
ΔfG°	-165.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-588.94	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.13	kJ/mol	Joback Calculated Property
ΔvapH°	79.07	kJ/mol	Relay (1.0) Calculated Property
IE	9.70	eV	Relay (1.0) Calculated Property
log10WS	[-1.23; -1.16]
log10WS	-1.23		Aq. Solubility Prediction
log10WS	-1.23		Estimated Solubility
log10WS	-1.16		Rytting (2005)
logPoct/wat	-0.231		Crippen Calculated Property
McVol	123.300	ml/mol	McGowan Calculated Property
Pc	4534.68	kPa	Joback Calculated Property
Tboil	541.78	K	Relay (1.0) Calculated Property
Tc	792.89	K	Relay (1.0) Calculated Property
Tfus	489.56	K	Relay (1.0) Calculated Property
Vc	0.427	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[336.63; 420.62]	J/mol×K	[679.91; 951.71]
Cp,gas	336.63	J/mol×K	679.91	Joback Calculated Property
Cp,gas	352.44	J/mol×K	725.21	Joback Calculated Property
Cp,gas	367.54	J/mol×K	770.51	Joback Calculated Property
Cp,gas	381.92	J/mol×K	815.81	Joback Calculated Property
Cp,gas	395.57	J/mol×K	861.11	Joback Calculated Property
Cp,gas	408.48	J/mol×K	906.41	Joback Calculated Property
Cp,gas	420.62	J/mol×K	951.71	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-ethyl-5-methyl-1,3-diazinane-2,4,6-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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