Chemical Properties of 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(4-hydroxyphenyl)- (CAS 379-34-0)

InChI

InChI=1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)

InChI Key

IEPXMKJNWPXDBP-UHFFFAOYSA-N

Formula

C12H12N2O4

SMILES

CCC1(c2ccc(O)cc2)C(=O)NC(=O)NC1=O

Molecular Weight¹

248.23

CAS

379-34-0

Other Names

• Hydroxyphenobarbitone,p-
• Phenobarbital-p-hydroxy
• 4-Hydroxyphenobarbital
• 5-ethyl-5-(4'-hydroxyphenyl)barbituric acid monohydrate

• 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°	29.91	kJ/mol	Joback Calculated Property
IE	8.47	eV	Relay (1.0) Calculated Property
log10WS	-2.31		Relay (1.0) Calculated Property
logPoct/wat	0.406		Crippen Calculated Property
McVol	175.860	ml/mol	McGowan Calculated Property
Inp	[2415.00; 2415.00]
Inp	2415.00		NIST
Inp	2415.00		NIST
Tfus	538.45	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 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	[230.96; 594.55]	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			-2.33090e+01
Coefficient B			1.10182e+00
Coefficient C			-6.76960e-04
Coefficient D			1.93000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	230.96	J/mol×K	273.00	Calculated Property
Cp,gas	290.31	J/mol×K	353.78	Calculated Property
Cp,gas	343.49	J/mol×K	434.56	Calculated Property
Cp,gas	391.13	J/mol×K	515.33	Calculated Property
Cp,gas	433.82	J/mol×K	596.11	Calculated Property
Cp,gas	472.19	J/mol×K	676.89	Calculated Property
Cp,gas	506.83	J/mol×K	757.67	Calculated Property
Cp,gas	538.37	J/mol×K	838.44	Calculated Property
Cp,gas	567.40	J/mol×K	919.22	Calculated Property
Cp,gas	594.55	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(4-hydroxyphenyl)-.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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