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_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°	31.17	kJ/mol	Joback Calculated Property
log10WS	-3.28		Relay (1.0) Calculated Property
logPoct/wat	3.754		Crippen Calculated Property
McVol	206.950	ml/mol	McGowan Calculated Property
Inp	[2031.00; 2031.00]
Inp	2031.00		NIST
Inp	2031.00		NIST
Tfus	394.62	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	[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

• 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.