Chemical Properties of Probarbital (CAS 76-76-6)

InChI

InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

InChI Key

HHLXJTDUHFBYAU-UHFFFAOYSA-N

Formula

C9H14N2O3

SMILES

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

Molecular Weight¹

198.22

CAS

76-76-6

Other Names

• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylethyl)-
• 5-Ethyl-5-(1-methylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
• 5-Ethyl-5-isopropylbarbituric acid
• Barbituric acid, 5-ethyl-5-isopropyl-
• Ethylisopropylbarbituric acid
• Ipral
• Irenal
• Isopropyl ethyl barbituric acid
• NSC 120742
• Probarbitone
• Vasalgin

• 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°	18.79	kJ/mol	Joback Calculated Property
log10WS	[-2.21; -2.21]
log10WS	-2.21		Aq. Solubility Prediction
log10WS	-2.21		Estimated Solubility
logPoct/wat	0.405		Crippen Calculated Property
McVol	151.480	ml/mol	McGowan Calculated Property
Inp	[1530.00; 1567.00]
Inp	1550.00		NIST
Inp	1530.00		NIST
Inp	1567.00		NIST
Tfus	474.48	K	Aq. Solubility Prediction

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[441.09; 533.48]	J/mol×K	[725.43; 989.68]
Cp,gas	441.09	J/mol×K	725.43	Joback Calculated Property
Cp,gas	458.76	J/mol×K	769.47	Joback Calculated Property
Cp,gas	475.52	J/mol×K	813.51	Joback Calculated Property
Cp,gas	491.37	J/mol×K	857.55	Joback Calculated Property
Cp,gas	506.31	J/mol×K	901.60	Joback Calculated Property
Cp,gas	520.35	J/mol×K	945.64	Joback Calculated Property
Cp,gas	533.48	J/mol×K	989.68	Joback Calculated Property

Similar Compounds

Find more compounds similar to Probarbital.

Sources

• 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

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.
These property values are available through the Cheméo API. A free account gives you an access key.