Chemical Properties of 5-ETHYL-5-(1-METHYLBUTYL)-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE

InChI

InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

InChI Key

WEXRUCMBJFQVBZ-UHFFFAOYSA-N

Formula

C11H18N2O3

SMILES

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

Molecular Weight¹

226.28

Other Names

• (.+/-.))-Pentobarbital
• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-
• 5-Ethyl-5-(1-methylbutyl)barbituric acid
• 5-Ethyl-5-(1-methylbutyl)barbituric acidcid
• 5-Ethyl-5-(1-methylbutyl)malonylurea
• 5-Ethyl-5-(sec-pentyl)barbituric acid
• Barbituric acid, 5-ethyl-5-(1-methylbutyl)-
• Dorsital
• Ethaminal
• Ethyl-propylmethylcarbinylbarbituric acid
• Mebubarbital
• Mebumal
• NSC 28708
• Nebralin
• Nembutal
• Neodorm
• Neodorm (new)
• Pentabarbital
• Pentabarbitone
• Pentobarbital
• Pentobarbitone
• Pentobarbiturate
• Pentobarbituric acid
• Phetobarbitone
• Rivadorm
• component of Emesert
• component of Synirin

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	23.97	kJ/mol	Joback Calculated Property
log10WS	[-2.51; -2.39]
log10WS	-2.51		Aq. Solubility Prediction
log10WS	-2.39		Estimated Solubility
logPoct/wat	1.185		Crippen Calculated Property
McVol	179.660	ml/mol	McGowan Calculated Property
Inp	[293.65; 1780.00]
Inp	1740.00		NIST
Inp	1716.00		NIST
Inp	1758.00		NIST
Inp	1730.00		NIST
Inp	1750.00		NIST
Inp	1779.70		NIST
Inp	1758.00		NIST
Inp	1720.00		NIST
Inp	1732.00		NIST
Inp	1763.00		NIST
Inp	1733.00		NIST
Inp	1730.00		NIST
Inp	1730.00		NIST
Inp	1735.00		NIST
Inp	1740.00		NIST
Inp	1740.00		NIST
Inp	1720.00		NIST
Inp	1721.00		NIST
Inp	1770.00		NIST
Inp	1765.00		NIST
Inp	1760.00		NIST
Inp	1740.00		NIST
Inp	1711.00		NIST
Inp	1716.00		NIST
Inp	1711.50		NIST
Inp	1761.00		NIST
Inp	1716.00		NIST
Inp	1740.00		NIST
Inp	1779.70		NIST
Inp	1758.00		NIST
Inp	1730.00		NIST
Inp	1739.00		NIST
Inp	1750.00		NIST
Inp	1719.00		NIST
Inp	1740.00		NIST
Inp	1706.00		NIST
Inp	1721.00		NIST
Inp	1780.00		NIST
Inp	1720.00		NIST
Inp	1740.00		NIST
Inp	1740.00		NIST
Inp	1740.00		NIST
Inp	1740.00		NIST
Inp	1730.00		NIST
Inp	1765.00		NIST
Inp	1750.00		NIST
Inp	Outlier 293.65		NIST
Inp	Outlier 295.45		NIST
Inp	Outlier 293.65		NIST
Inp	1719.00		NIST
Inp	1720.00		NIST
Inp	1770.00		NIST
Tfus	[402.65; 403.00]	K
Tfus	402.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	402.77	K	Aq. Solubility Prediction
Tfus	403.00 ± 4.00	K	NIST

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, Ionization energy 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	[249.80; 639.60]	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			1.87430e+01
Coefficient B			9.37060e-01
Coefficient C			-3.38200e-04
Coefficient D			2.20000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	249.80	J/mol×K	273.00	Calculated Property
Cp,gas	308.90	J/mol×K	353.78	Calculated Property
Cp,gas	363.89	J/mol×K	434.56	Calculated Property
Cp,gas	414.84	J/mol×K	515.33	Calculated Property
Cp,gas	461.82	J/mol×K	596.11	Calculated Property
Cp,gas	504.90	J/mol×K	676.89	Calculated Property
Cp,gas	544.14	J/mol×K	757.67	Calculated Property
Cp,gas	579.63	J/mol×K	838.44	Calculated Property
Cp,gas	611.43	J/mol×K	919.22	Calculated Property
Cp,gas	639.60	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 5-ETHYL-5-(1-METHYLBUTYL)-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• McGowan Method
• NIST Webbook

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