Chemical Properties of 5-Ethyl-5-p-tolylbarbituric acid (CAS 52584-39-1)

InChI

InChI=1S/C13H14N2O3/c1-3-13(9-6-4-8(2)5-7-9)10(16)14-12(18)15-11(13)17/h4-7H,3H2,1-2H3,(H2,14,15,16,17,18)

InChI Key

ZYJDWGKPBQDCBX-UHFFFAOYSA-N

Formula

C13H14N2O3

SMILES

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

Molecular Weight¹

246.26

CAS

52584-39-1

Other Names

• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(4-methylphenyl)-
• Barbituric acid, 5-ethyl-5-p-tolyl
• 5-ethyl-5,4'-tolylbarbituric acid

• 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°	26.32	kJ/mol	Joback Calculated Property
IE	8.77	eV	Relay (1.0) Calculated Property
log10WS	-2.99		Relay (1.0) Calculated Property
logPoct/wat	1.009		Crippen Calculated Property
McVol	184.080	ml/mol	McGowan Calculated Property
Inp	[2085.00; 2085.00]
Inp	2085.00		NIST
Inp	2085.00		NIST
Tfus	502.76	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[568.01; 656.77]	J/mol×K	[849.05; 1132.17]
Cp,gas	568.01	J/mol×K	849.05	Joback Calculated Property
Cp,gas	585.84	J/mol×K	896.24	Joback Calculated Property
Cp,gas	602.42	J/mol×K	943.42	Joback Calculated Property
Cp,gas	617.77	J/mol×K	990.61	Joback Calculated Property
Cp,gas	631.92	J/mol×K	1037.80	Joback Calculated Property
Cp,gas	644.91	J/mol×K	1084.98	Joback Calculated Property
Cp,gas	656.77	J/mol×K	1132.17	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-Ethyl-5-p-tolylbarbituric acid.

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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