Chemical Properties of 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propenyl)-5-(1-methylpropyl)- (CAS 1142-70-7)

InChI

InChI=1S/C11H15BrN2O3/c1-4-6(2)11(5-7(3)12)8(15)13-10(17)14-9(11)16/h6H,3-5H2,1-2H3,(H2,13,14,15,16,17)

InChI Key

FWZMBTIUIQUJFF-UHFFFAOYSA-N

Formula

C11H15BrN2O3

SMILES

C=C(Br)CC1(C(C)CC)C(=O)NC(=O)NC1=O

Molecular Weight¹

303.15

CAS

1142-70-7

Other Names

• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propen-1-yl)-5-(1-methylpropyl)-
• 5-(2'-Bromallyl)-5-(sec-butyl)barbituric acid
• 5-(2'-Bromoallyl)-5-(1'-methyl-n-propyl)barbituric acid
• 5-(2-Bromo-2-propenyl)-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
• 5-(2-Bromo-2-propenyl)-5-sec-butyl-2,4,6(1H,3H,5H)-pyrimidinetrione
• 5-(2-Bromoallyl)-5-sec-butylbarbituric acid
• 5-(2-bromoallyl)-5-(1-methylpropyl)-1H,3H,5H-pyrimidine-2,4,6-trione
• 5-(2-bromoprop-2-enyl)-5-butan-2-yl-1,3-diazinane-2,4,6-trione
• 5-sec-Butyl-5-(«beta»-bromoallyl)barbituric acid
• Barbituric acid, 5-(2-bromoallyl)-5-sec-butyl-
• Butallylonal
• Butylalylonal
• Pernocton
• Pernoston
• Sonbutal

• 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°	26.67	kJ/mol	Joback Calculated Property
log10WS	[-2.65; -2.65]
log10WS	-2.65		Aq. Solubility Prediction
log10WS	-2.65		Estimated Solubility
logPoct/wat	1.684		Crippen Calculated Property
McVol	192.860	ml/mol	McGowan Calculated Property
Inp	[1944.00; 1995.00]
Inp	1969.00		NIST
Inp	1980.00		NIST
Inp	1944.00		NIST
Inp	1944.00		NIST
Inp	1975.00		NIST
Inp	1995.00		NIST
Inp	1944.00		NIST
Inp	1969.00		NIST
Inp	1975.00		NIST
Inp	1995.00		NIST
Tfus	404.65	K	Aq. Solubility Prediction

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	[562.06; 650.21]	J/mol×K	[833.91; 1104.36]
Cp,gas	562.06	J/mol×K	833.91	Joback Calculated Property
Cp,gas	579.01	J/mol×K	878.99	Joback Calculated Property
Cp,gas	595.00	J/mol×K	924.06	Joback Calculated Property
Cp,gas	610.08	J/mol×K	969.14	Joback Calculated Property
Cp,gas	624.28	J/mol×K	1014.21	Joback Calculated Property
Cp,gas	637.64	J/mol×K	1059.29	Joback Calculated Property
Cp,gas	650.21	J/mol×K	1104.36	Joback Calculated Property

Similar Compounds

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

Sources

• 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
• Estimated Solubility 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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