Chemical Properties of «beta»-Alanine, N-(3-bromobenzoyl)-, propyl ester

InChI

InChI=1S/C13H16BrNO3/c1-2-8-18-12(16)6-7-15-13(17)10-4-3-5-11(14)9-10/h3-5,9H,2,6-8H2,1H3,(H,15,17)

InChI Key

PTJPZNQZNKBUCL-UHFFFAOYSA-N

Formula

C13H16BrNO3

SMILES

CCCOC(=O)CCNC(=O)c1cccc(Br)c1

Molecular Weight¹

314.18

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-503.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.43	kJ/mol	Joback Calculated Property
IE	9.08	eV	Relay (1.0) Calculated Property
log10WS	-3.99		Relay (1.0) Calculated Property
logPoct/wat	2.522		Crippen Calculated Property
McVol	206.760	ml/mol	McGowan Calculated Property
Pc	2500.00	kPa	Joback Calculated Property
Inp	[2275.00; 2275.00]
Inp	2275.00		NIST
Inp	2275.00		NIST
Tboil	626.48	K	Relay (1.0) Calculated Property
Tc	849.12	K	Relay (1.0) Calculated Property
Tfus	315.93	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[546.44; 606.76]	J/mol×K	[757.12; 975.92]
Cp,gas	546.44	J/mol×K	757.12	Joback Calculated Property
Cp,gas	558.78	J/mol×K	793.59	Joback Calculated Property
Cp,gas	570.17	J/mol×K	830.05	Joback Calculated Property
Cp,gas	580.62	J/mol×K	866.52	Joback Calculated Property
Cp,gas	590.18	J/mol×K	902.99	Joback Calculated Property
Cp,gas	598.88	J/mol×K	939.45	Joback Calculated Property
Cp,gas	606.76	J/mol×K	975.92	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(3-bromobenzoyl)-, propyl ester.

Sources

• Cheméo Relay (1.0)
• 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.
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