Chemical Properties of Pentobarbital (CAS 76-74-4)

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

226.27

CAS

76-74-4

Other Names

• (.+/-.))-Pentobarbital
• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-
• 5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
• 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
• Pentobarbitone
• Pentobarbiturate
• Pentobarbituric acid
• Phetobarbitone
• Rivadorm
• component of Emesert
• component of Synirin

• 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).
• 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).
• I_np : Non-polar retention indices.
• 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
ΔfG°	-134.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-543.57	kJ/mol	Joback Calculated Property
ΔfusH°	23.97	kJ/mol	Joback Calculated Property
ΔvapH°	65.23	kJ/mol	Joback Calculated Property
log10WS	[-2.51; -2.39]
log10WS	-2.51		Aq. Sol...
log10WS	-2.39		Estimat...
logPoct/wat	1.185		Crippen Calculated Property
McVol	179.660	ml/mol	McGowan Calculated Property
Pc	2887.40	kPa	Joback Calculated Property
Inp	[293.65; 1780.00]
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	1730.00		NIST
Inp	1735.00		NIST
Inp	1740.00		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	1740.00		NIST
Inp	1765.00		NIST
Inp	1750.00		NIST
Inp	Outlier 293.65		NIST
Inp	Outlier 295.45		NIST
Inp	1740.00		NIST
Inp	1716.00		NIST
Inp	1750.00		NIST
Inp	1758.00		NIST
Inp	1719.00		NIST
Inp	1720.00		NIST
Inp	1730.00		NIST
Inp	1779.70		NIST
Inp	Outlier 293.65		NIST
Inp	1770.00		NIST
Tboil	770.99	K	Joback Calculated Property
Tc	1023.28	K	Joback Calculated Property
Tfus	[402.77; 403.00]	K
Tfus	402.77	K	Aq. Sol...
Tfus	403.00 ± 4.00	K	NIST
Vc	0.671	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[550.25; 647.06]	J/mol×K	[770.99; 1023.28]
Cp,gas	550.25	J/mol×K	770.99	Joback Calculated Property
Cp,gas	568.87	J/mol×K	813.04	Joback Calculated Property
Cp,gas	586.48	J/mol×K	855.09	Joback Calculated Property
Cp,gas	603.10	J/mol×K	897.13	Joback Calculated Property
Cp,gas	618.72	J/mol×K	939.18	Joback Calculated Property
Cp,gas	633.37	J/mol×K	981.23	Joback Calculated Property
Cp,gas	647.06	J/mol×K	1023.28	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pentobarbital.

Sources

• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.