Chemical Properties of 5-(«beta»-Bromoallyl)-5-(1-methylbutyl)barbituric acid (CAS 1216-40-6)

InChI

InChI=1S/C12H17BrN2O3/c1-4-5-7(2)12(6-8(3)13)9(16)14-11(18)15-10(12)17/h7H,3-6H2,1-2H3,(H2,14,15,16,17,18)

InChI Key

ZGVCLZRQOUEZHG-UHFFFAOYSA-N

Formula

C12H17BrN2O3

SMILES

C=C(Br)CC1(C(C)CCC)C(O)=NC(=O)N=C1O

Molecular Weight¹

317.18

CAS

1216-40-6

Other Names

• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propenyl)-5-(1-methylbutyl)-
• Barbituric acid, 5-(2-bromoallyl)-5-(1-methylbutyl)-
• R 239
• Recton
• Sigmodal
• 5-(2-bromoallyl)-5-(1-methylbutyl)-1H,3H,5H-pyrimidine-2,4,6-trione

• 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).
• 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
ΔfG°	38.28	kJ/mol	Joback Calculated Property
ΔfH°gas	-292.36	kJ/mol	Joback Calculated Property
ΔfusH°	31.17	kJ/mol	Joback Calculated Property
ΔvapH°	98.97	kJ/mol	Joback Calculated Property
log10WS	-3.76		Crippen Calculated Property
logPoct/wat	3.754		Crippen Calculated Property
McVol	206.950	ml/mol	McGowan Calculated Property
Pc	3329.68	kPa	Joback Calculated Property
Inp	[2031.00; 2031.00]
Inp	2031.00		NIST
Inp	2031.00		NIST
Tboil	923.89	K	Joback Calculated Property
Tc	1150.89	K	Joback Calculated Property
Tfus	644.86	K	Joback Calculated Property
Vc	0.791	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[663.07; 735.25]	J/mol×K	[923.89; 1150.89]
Cp,gas	663.07	J/mol×K	923.89	Joback Calculated Property
Cp,gas	676.07	J/mol×K	961.72	Joback Calculated Property
Cp,gas	688.58	J/mol×K	999.56	Joback Calculated Property
Cp,gas	700.67	J/mol×K	1037.39	Joback Calculated Property
Cp,gas	712.43	J/mol×K	1075.22	Joback Calculated Property
Cp,gas	723.94	J/mol×K	1113.05	Joback Calculated Property
Cp,gas	735.25	J/mol×K	1150.89	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-(«beta»-Bromoallyl)-5-(1-methylbutyl)barbituric acid.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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