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_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).
• 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_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-801.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.28	kJ/mol	Joback Calculated Property
ΔvapH°	103.31	kJ/mol	Relay (1.0) Calculated Property
IE	8.39	eV	Relay (1.0) Calculated Property
log10WS	-2.86		Relay (1.0) Calculated Property
logPoct/wat	0.626		Crippen Calculated Property
McVol	205.610	ml/mol	McGowan 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	637.10	K	Relay (1.0) Calculated Property
Tfus	496.32	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[275.39; 680.38]	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			2.35010e+01
Coefficient B			1.02294e+00
Coefficient C			-3.67760e-04
Coefficient D			1.70000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	275.39	J/mol×K	273.00	Calculated Property
Cp,gas	339.44	J/mol×K	353.78	Calculated Property
Cp,gas	398.72	J/mol×K	434.56	Calculated Property
Cp,gas	453.22	J/mol×K	515.33	Calculated Property
Cp,gas	502.96	J/mol×K	596.11	Calculated Property
Cp,gas	547.95	J/mol×K	676.89	Calculated Property
Cp,gas	588.17	J/mol×K	757.67	Calculated Property
Cp,gas	623.65	J/mol×K	838.44	Calculated Property
Cp,gas	654.38	J/mol×K	919.22	Calculated Property
Cp,gas	680.38	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

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.
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