Chemical Properties of 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-5-(2-propenyl)-

InChI

InChI=1S/C11H16N2O3/c1-3-5-7-11(6-4-2)8(14)12-10(16)13-9(11)15/h4H,2-3,5-7H2,1H3,(H2,12,13,14,15,16)

InChI Key

RRWVWLGUQPLOMY-UHFFFAOYSA-N

Formula

C11H16N2O3

SMILES

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

Molecular Weight¹

224.26

Other Names

• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-5-(2-propen-1-yl)-
• 5-Allyl-5-butyl-2,4,6(1H,3H,5H)-pyrimidinetrione
• 5-Allyl-5-n-butylbarbituric acid
• 5-Butyl-5-allylbarbituric acid
• 5-butyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
• Allylbutylbarbituric acid
• Barbituric acid, 5-allyl-5-butyl-
• Barbituric acid, 5-butyl-5-(2-propenyl)
• Idobutal
• n-Butylallylbarbitone
• n-Butylallylbarbituric acid

• 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°	26.21	kJ/mol	Joback Calculated Property
log10WS	-2.17		Aq. Solubility Prediction
logPoct/wat	1.105		Crippen Calculated Property
McVol	175.360	ml/mol	McGowan Calculated Property
Inp	[1698.00; 1698.00]
Inp	1698.00		NIST
Inp	1698.00		NIST
Inp	1698.00		NIST
Inp	1698.00		NIST
Tfus	402.81	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[524.20; 616.91]	J/mol×K	[768.11; 1020.48]
Cp,gas	524.20	J/mol×K	768.11	Joback Calculated Property
Cp,gas	541.90	J/mol×K	810.17	Joback Calculated Property
Cp,gas	558.67	J/mol×K	852.23	Joback Calculated Property
Cp,gas	574.55	J/mol×K	894.29	Joback Calculated Property
Cp,gas	589.53	J/mol×K	936.36	Joback Calculated Property
Cp,gas	603.64	J/mol×K	978.42	Joback Calculated Property
Cp,gas	616.91	J/mol×K	1020.48	Joback Calculated Property

Similar Compounds

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

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
• Joback Method
• Aqueous Solubility Prediction 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.