Chemical Properties of 5-Ethyl-5-(4-acetoxyphenyl)-hexahydropyrimidin-2,4,6-trione

InChI

InChI=1S/C14H14N2O5/c1-3-14(11(18)15-13(20)16-12(14)19)9-4-6-10(7-5-9)21-8(2)17/h4-7H,3H2,1-2H3,(H2,15,16,18,19,20)

InChI Key

RQDKDIOGKDBEOA-UHFFFAOYSA-N

Formula

C14H14N2O5

SMILES

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

Molecular Weight¹

290.27

Other Names

• Phenobarbital M (OH), acetylated
• Mephobarbital M (nor-OH), acetylated
• Phenobarbital, M (HO-), AC
• Methylphenobarbital, M (nor-HO-), AC
• Primidone, M (HO-phenobarbital), AC

• 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°	-237.53	kJ/mol	Joback Calculated Property
ΔfH°gas	-619.95	kJ/mol	Joback Calculated Property
ΔfusH°	31.70	kJ/mol	Joback Calculated Property
ΔvapH°	84.39	kJ/mol	Joback Calculated Property
log10WS	-2.51		Crippen Calculated Property
logPoct/wat	0.626		Crippen Calculated Property
McVol	205.610	ml/mol	McGowan Calculated Property
Pc	3103.64	kPa	Joback Calculated Property
Inp	[2360.00; 2360.00]
Inp	2360.00		NIST
Inp	2360.00		NIST
Inp	2360.00		NIST
Inp	2360.00		NIST
Inp	2360.00		NIST
Tboil	948.02	K	Joback Calculated Property
Tc	1222.82	K	Joback Calculated Property
Tfus	804.64	K	Joback Calculated Property
Vc	0.761	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[662.94; 730.67]	J/mol×K	[948.02; 1222.82]
Cp,gas	662.94	J/mol×K	948.02	Joback Calculated Property
Cp,gas	677.89	J/mol×K	993.82	Joback Calculated Property
Cp,gas	691.37	J/mol×K	1039.62	Joback Calculated Property
Cp,gas	703.40	J/mol×K	1085.42	Joback Calculated Property
Cp,gas	713.96	J/mol×K	1131.22	Joback Calculated Property
Cp,gas	723.05	J/mol×K	1177.02	Joback Calculated Property
Cp,gas	730.67	J/mol×K	1222.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-Ethyl-5-(4-acetoxyphenyl)-hexahydropyrimidin-2,4,6-trione.

Sources

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

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