Chemical Properties of Barbituric acid, 5-(2-propenyl)-5-(2-hydroxypropyl) (CAS 42013-22-9)

InChI

InChI=1S/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16)

InChI Key

VNLMRPAWAMPLNZ-UHFFFAOYSA-N

Formula

C10H14N2O4

SMILES

C=CCC1(CC(C)O)C(=O)NC(=O)NC1=O

Molecular Weight¹

226.23

CAS

42013-22-9

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• 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°	24.19	kJ/mol	Joback Calculated Property
log10WS	-0.69		Relay (1.0) Calculated Property
logPoct/wat	-0.314		Crippen Calculated Property
McVol	167.140	ml/mol	McGowan Calculated Property
Inp	[1837.00; 1837.00]
Inp	1837.00		NIST
Inp	1837.00		NIST
Tfus	416.31	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, Ionization energy 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	[231.28; 578.17]	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			2.19520e+01
Coefficient B			8.56020e-01
Coefficient C			-3.37100e-04
Coefficient D			3.73000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	231.28	J/mol×K	273.00	Calculated Property
Cp,gas	284.25	J/mol×K	353.78	Calculated Property
Cp,gas	333.34	J/mol×K	434.56	Calculated Property
Cp,gas	378.67	J/mol×K	515.33	Calculated Property
Cp,gas	420.35	J/mol×K	596.11	Calculated Property
Cp,gas	458.50	J/mol×K	676.89	Calculated Property
Cp,gas	493.24	J/mol×K	757.67	Calculated Property
Cp,gas	524.68	J/mol×K	838.44	Calculated Property
Cp,gas	552.96	J/mol×K	919.22	Calculated Property
Cp,gas	578.17	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Barbituric acid, 5-(2-propenyl)-5-(2-hydroxypropyl).

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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