Chemical Properties of Cyclopentobarbital (CAS 76-68-6)

InChI

InChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17)

InChI Key

XOVJAYNMQDTIJD-UHFFFAOYSA-N

Formula

C12H14N2O3

SMILES

C=CCC1(C2C=CCC2)C(=O)NC(=O)NC1=O

Molecular Weight¹

234.25

CAS

76-68-6

Other Names

• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-cyclopenten-1-yl)-5-(2-propenyl)-
• Barbituric acid, 5-allyl-5-(2-cyclopentenyl)-
• Allylcyclopentenylbarbital
• 5-Allyl-5-(2-cyclopentenyl)barbituric acid
• Allylpental
• Ciclopal
• Cyclopal
• Cyclopen
• Cyclopental
• Cyclopentenyl allylbarbituric acid
• Dormisan
• Cyclopentobarbitone
• 5-(2-Cyclopenten-1-yl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
• 5-Allyl-5-(2-cyclopenten-1-yl)barbituric acid
• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-cyclopenten-1-yl)-5-(2-propen-1-yl)-
• Allylcyclopentenylbarbituric acid
• 5-Allyl-5-(2-cyclopenten-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione

• 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°	23.96	kJ/mol	Joback Calculated Property
log10WS	-2.53		Relay (1.0) Calculated Property
logPoct/wat	0.881		Crippen Calculated Property
McVol	174.290	ml/mol	McGowan Calculated Property
Inp	[1858.00; 1868.00]
Inp	1858.00		NIST
Inp	1865.00		NIST
Inp	1868.00		NIST
Inp	1862.00		NIST
Inp	1858.00		NIST
Inp	1862.00		NIST
Inp	1868.00		NIST
Tfus	406.96	K	Relay (1.0) Calculated Property

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	[221.82; 614.14]	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			-3.61790e+01
Coefficient B			1.08180e+00
Coefficient C			-5.26980e-04
Coefficient D			9.55000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	221.82	J/mol×K	273.00	Calculated Property
Cp,gas	284.81	J/mol×K	353.78	Calculated Property
Cp,gas	342.25	J/mol×K	434.56	Calculated Property
Cp,gas	394.43	J/mol×K	515.33	Calculated Property
Cp,gas	441.66	J/mol×K	596.11	Calculated Property
Cp,gas	484.25	J/mol×K	676.89	Calculated Property
Cp,gas	522.48	J/mol×K	757.67	Calculated Property
Cp,gas	556.68	J/mol×K	838.44	Calculated Property
Cp,gas	587.13	J/mol×K	919.22	Calculated Property
Cp,gas	614.14	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cyclopentobarbital.

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
• Crippen Method
• Joback 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.