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
• 5-sec-Butyl-5-(«beta»-bromoallyl)barbituric acid
• Barbituric acid, 5-(2-bromoallyl)-5-sec-butyl-
• Butallylonal
• Butylalylonal
• Pernocton
• Pernoston
• Sonbutal

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6203		Relay (1.0) Calculated Property
ΔfG°	-40.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-517.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.67	kJ/mol	Joback Calculated Property
ΔvapH°	91.68	kJ/mol	Relay (1.0) Calculated Property
IE	9.45	eV	Relay (1.0) 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
Pc	3284.05	kPa	Joback 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	1969.00		NIST
Inp	1975.00		NIST
Inp	1944.00		NIST
Inp	1995.00		NIST
Tboil	581.94	K	Relay (1.0) Calculated Property
Tc	866.82	K	Relay (1.0) Calculated Property
Tfus	404.65	K	Aq. Solubility Prediction
Vc	0.605	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[561.98; 650.13]	J/mol×K	[833.71; 1104.10]
Cp,gas	561.98	J/mol×K	833.71	Joback Calculated Property
Cp,gas	578.93	J/mol×K	878.78	Joback Calculated Property
Cp,gas	594.93	J/mol×K	923.84	Joback Calculated Property
Cp,gas	610.00	J/mol×K	968.91	Joback Calculated Property
Cp,gas	624.20	J/mol×K	1013.97	Joback Calculated Property
Cp,gas	637.57	J/mol×K	1059.04	Joback Calculated Property
Cp,gas	650.13	J/mol×K	1104.10	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)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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