Chemical Properties of Barbital (CAS 57-44-3)

InChI

InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)

InChI Key

FTOAOBMCPZCFFF-UHFFFAOYSA-N

Formula

C8H12N2O3

SMILES

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

Molecular Weight¹

184.19

CAS

57-44-3

Other Names

• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-
• 5,5-Diethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
• 5,5-Diethylbarbituric acid
• Barbitone
• Barbituric acid, 5,5-diethyl-
• Deba
• Diemal
• Diethylbarbitone
• Diethylbarbituric acid
• Diethylmalonylurea
• Dormonal
• Ethylbarbital
• Hypnogene
• Kyselina 5,5-diethylbarbiturova
• Malonal
• Metharbital M (nor)
• NSC 31352
• Sedeval
• Uronal
• Veroletten
• Verolettin
• Veronal
• Vesperal

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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
ΔcH°solid	[-4127.50; -4126.00]	kJ/mol
ΔcH°solid	-4126.00	kJ/mol	NIST
ΔcH°solid	-4127.50	kJ/mol	NIST
ΔfG°	-156.91	kJ/mol	Joback Calculated Property
ΔfH°gas	-476.37	kJ/mol	Joback Calculated Property
ΔfusH°	0.70	kJ/mol	Structu...
ΔsubH°	117.30 ± 0.60	kJ/mol	NIST
ΔvapH°	58.94	kJ/mol	Joback Calculated Property
log10WS	[-2.40; -1.41]
log10WS	-1.55		Aq. Sol...
log10WS	-2.40		Estimat...
log10WS	-1.41		Rytting...
logPoct/wat	0.159		Crippen Calculated Property
McVol	137.390	ml/mol	McGowan Calculated Property
Pc	4000.70	kPa	Joback Calculated Property
Inp	[1457.00; 1536.90]
Inp	1461.00		NIST
Inp	1478.00		NIST
Inp	1482.00		NIST
Inp	1480.00		NIST
Inp	1480.00		NIST
Inp	1480.00		NIST
Inp	1500.00		NIST
Inp	1500.00		NIST
Inp	1481.00		NIST
Inp	1496.00		NIST
Inp	1519.00		NIST
Inp	1500.00		NIST
Inp	1500.00		NIST
Inp	1467.00		NIST
Inp	1469.00		NIST
Inp	1480.00		NIST
Inp	1480.00		NIST
Inp	1497.00		NIST
Inp	1457.00		NIST
Inp	1465.00		NIST
Inp	1462.00		NIST
Inp	1510.00		NIST
Inp	1465.00		NIST
Inp	1490.00		NIST
Inp	Outlier 1536.90		NIST
Inp	1495.00		NIST
Inp	1473.00		NIST
Inp	1480.00		NIST
Inp	1495.00		NIST
Inp	1465.00		NIST
Inp	1497.00		NIST
Inp	1500.00		NIST
Inp	1480.00		NIST
Inp	1490.00		NIST
Inp	1490.00		NIST
Inp	1497.00		NIST
Inp	1482.00		NIST
Inp	1495.00		NIST
Tboil	702.79	K	Joback Calculated Property
Tc	967.84	K	Joback Calculated Property
Tfus	463.00 ± 4.00	K	NIST
Vc	0.509	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[387.82; 475.62]	J/mol×K	[702.79; 967.84]
Cp,gas	387.82	J/mol×K	702.79	Joback Calculated Property
Cp,gas	404.44	J/mol×K	746.96	Joback Calculated Property
Cp,gas	420.27	J/mol×K	791.14	Joback Calculated Property
Cp,gas	435.31	J/mol×K	835.31	Joback Calculated Property
Cp,gas	449.56	J/mol×K	879.49	Joback Calculated Property
Cp,gas	462.99	J/mol×K	923.66	Joback Calculated Property
Cp,gas	475.62	J/mol×K	967.84	Joback Calculated Property
ΔfusH	[24.80; 24.98]	kJ/mol	[462.00; 462.60]
ΔfusH	24.80	kJ/mol	462.00	NIST
ΔfusH	24.98	kJ/mol	462.60	NIST
ΔsubH	113.90 ± 0.60	kJ/mol	366.00	NIST

Similar Compounds

Find more compounds similar to Barbital.

Sources

• Crippen Method
• Structural studies of cyclic ureas: 3. Enthalpy of formation of barbital
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• 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.