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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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
ΔfusH°	17.13	kJ/mol	Joback 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
Tfus	477.14	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[165.26; 432.70]	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			2.40610e+01
Coefficient B			5.51140e-01
Coefficient C			-1.17400e-04
Coefficient D			-2.51000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	165.26	J/mol×K	273.00	Calculated Property
Cp,gas	203.24	J/mol×K	353.78	Calculated Property
Cp,gas	239.33	J/mol×K	434.56	Calculated Property
Cp,gas	273.47	J/mol×K	515.33	Calculated Property
Cp,gas	305.57	J/mol×K	596.11	Calculated Property
Cp,gas	335.55	J/mol×K	676.89	Calculated Property
Cp,gas	363.33	J/mol×K	757.67	Calculated Property
Cp,gas	388.84	J/mol×K	838.44	Calculated Property
Cp,gas	411.99	J/mol×K	919.22	Calculated Property
Cp,gas	432.70	J/mol×K	1000.00	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)
• 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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method

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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