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_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°	-165.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-499.71	kJ/mol	Joback Calculated Property
ΔfusH°	29.91	kJ/mol	Joback Calculated Property
ΔvapH°	83.13	kJ/mol	Joback Calculated Property
log10WS	-1.75		Crippen Calculated Property
logPoct/wat	0.406		Crippen Calculated Property
McVol	175.860	ml/mol	McGowan Calculated Property
Pc	4534.68	kPa	Joback Calculated Property
Inp	[2415.00; 2415.00]
Inp	2415.00		NIST
Inp	2415.00		NIST
Tboil	901.61	K	Joback Calculated Property
Tc	1194.26	K	Joback Calculated Property
Tfus	809.14	K	Joback Calculated Property
Vc	0.592	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[561.26; 655.77]	J/mol×K	[901.61; 1194.26]
Cp,gas	561.26	J/mol×K	901.61	Joback Calculated Property
Cp,gas	578.07	J/mol×K	950.38	Joback Calculated Property
Cp,gas	594.28	J/mol×K	999.16	Joback Calculated Property
Cp,gas	610.02	J/mol×K	1047.93	Joback Calculated Property
Cp,gas	625.42	J/mol×K	1096.71	Joback Calculated Property
Cp,gas	640.63	J/mol×K	1145.48	Joback Calculated Property
Cp,gas	655.77	J/mol×K	1194.26	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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