Chemical Properties of Amobarbital (CAS 57-43-2)

InChI

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

InChI Key

VIROVYVQCGLCII-UHFFFAOYSA-N

Formula

C11H18N2O3

SMILES

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

Molecular Weight¹

226.27

CAS

57-43-2

Other Names

• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-methylbutyl)-
• 5-Ethyl-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
• 5-Ethyl-5-(3-methylbutyl)barbituric acid
• 5-Ethyl-5-isoamylbarbituric acid
• 5-Ethyl-5-isoamylmalonyl urea
• 5-Ethyl-5-isopentylbarbituric acid
• 5-Isoamyl-5-ethylbarbituric acid
• Amal
• Amasust
• Amital
• Amobarbitone
• Amospan
• Amybal
• Amylbarbitone
• Amylobarbital
• Amylobarbitone
• Amytal
• Barbamil
• Barbamyl
• Barbamyl acid
• Barbituric acid, 5-ethyl-5-isoamyl-
• Barbituric acid, 5-ethyl-5-isopentyl-
• Binoctal
• Dorlotyn
• Dormytal
• Ethylisopentylbarbituric acid
• Eunoctal
• Isoamylethylbarbituric acid
• Isomyl
• Isomytal
• Mylodorm
• NSC 10815
• Pentymal
• Pentymalum
• Robarb
• Schiwanox
• Sednotic
• Somnal
• Stadadorm
• Sumital
• Talamo

• 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).
• 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
IE	9.55	eV	Relay (1.0) Calculated Property
log10WS	[-2.64; -2.47]
log10WS	-2.64		Aq. Solubility Prediction
log10WS	-2.47		Estimated Solubility
log10WS	-2.47		Rytting (2005)
logPoct/wat	1.185		Crippen Calculated Property
McVol	179.660	ml/mol	McGowan Calculated Property
Inp	[1682.00; 1760.00]
Inp	1735.00		NIST
Inp	1695.00		NIST
Inp	1694.00		NIST
Inp	1705.00		NIST
Inp	1727.00		NIST
Inp	1700.00		NIST
Inp	1715.00		NIST
Inp	1710.00		NIST
Inp	1710.00		NIST
Inp	1715.00		NIST
Inp	1715.00		NIST
Inp	1710.00		NIST
Inp	1698.00		NIST
Inp	1696.00		NIST
Inp	Outlier 1760.00		NIST
Inp	Outlier 1752.90		NIST
Inp	1718.00		NIST
Inp	1682.00		NIST
Inp	1697.00		NIST
Inp	1690.00		NIST
Inp	1737.00		NIST
Inp	1697.00		NIST
Inp	1720.00		NIST
Inp	1711.00		NIST
Inp	1697.00		NIST
Inp	1714.00		NIST
Inp	1702.00		NIST
Inp	1715.00		NIST
Inp	1725.00		NIST
Inp	1695.00		NIST
Inp	1685.00		NIST
Inp	1692.00		NIST
Inp	1697.00		NIST
Inp	1690.00		NIST
Inp	Outlier 1750.00		NIST
Inp	1718.00		NIST
Inp	1697.00		NIST
Inp	1710.00		NIST
Inp	1711.00		NIST
Inp	1712.00		NIST
Inp	1713.00		NIST
Inp	1721.00		NIST
Inp	1718.00		NIST
Inp	1689.00		NIST
Inp	1692.00		NIST
Inp	1697.00		NIST
Inp	1691.00		NIST
Inp	1691.00		NIST
Inp	1695.00		NIST
Inp	1703.00		NIST
Inp	1697.00		NIST
Inp	1725.00		NIST
Inp	1718.00		NIST
Inp	1714.00		NIST
Inp	1725.00		NIST
Inp	1689.00		NIST
Inp	1695.00		NIST
Inp	1714.00		NIST
Inp	Outlier 1750.00		NIST
Inp	1712.00		NIST
Inp	1735.00		NIST
Inp	1700.00		NIST
Inp	1715.00		NIST
Inp	Outlier 1760.00		NIST
Inp	Outlier 1752.90		NIST
Inp	1737.00		NIST
Tfus	[426.00; 433.00]	K
Tfus	429.75	K	Aq. Solubility Prediction
Tfus	433.00 ± 1.00	K	NIST
Tfus	426.00 ± 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 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[550.35; 647.14]	J/mol×K	[771.19; 1023.54]
Cp,gas	550.35	J/mol×K	771.19	Joback Calculated Property
Cp,gas	568.96	J/mol×K	813.25	Joback Calculated Property
Cp,gas	586.57	J/mol×K	855.31	Joback Calculated Property
Cp,gas	603.19	J/mol×K	897.37	Joback Calculated Property
Cp,gas	618.81	J/mol×K	939.42	Joback Calculated Property
Cp,gas	633.46	J/mol×K	981.48	Joback Calculated Property
Cp,gas	647.14	J/mol×K	1023.54	Joback Calculated Property

Similar Compounds

Find more compounds similar to Amobarbital.

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
• 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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