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

InChI

InChI=1S/C14H18BrNO3/c1-2-3-9-19-13(17)7-8-16-14(18)11-5-4-6-12(15)10-11/h4-6,10H,2-3,7-9H2,1H3,(H,16,18)

InChI Key

QZIFJZNLJSXDKN-UHFFFAOYSA-N

Formula

C14H18BrNO3

SMILES

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

Molecular Weight¹

328.20

• 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	0.7840		Relay (1.0) Calculated Property
ΔfG°	-89.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-525.84	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.44	kJ/mol	Joback Calculated Property
ΔvapH°	98.18	kJ/mol	Relay (1.0) Calculated Property
IE	9.04	eV	Relay (1.0) Calculated Property
log10WS	-4.32		Relay (1.0) Calculated Property
logPoct/wat	2.912		Crippen Calculated Property
McVol	220.850	ml/mol	McGowan Calculated Property
Pc	2367.97	kPa	Joback Calculated Property
Inp	[2382.00; 2382.00]
Inp	2382.00		NIST
Inp	2382.00		NIST
Tboil	632.38	K	Relay (1.0) Calculated Property
Tc	857.33	K	Relay (1.0) Calculated Property
Tfus	309.61	K	Relay (1.0) Calculated Property
Vc	0.782	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[603.80; 666.03]	J/mol×K	[797.87; 1015.73]
Cp,gas	603.80	J/mol×K	797.87	Joback Calculated Property
Cp,gas	616.38	J/mol×K	834.18	Joback Calculated Property
Cp,gas	628.03	J/mol×K	870.49	Joback Calculated Property
Cp,gas	638.78	J/mol×K	906.80	Joback Calculated Property
Cp,gas	648.68	J/mol×K	943.11	Joback Calculated Property
Cp,gas	657.75	J/mol×K	979.42	Joback Calculated Property
Cp,gas	666.03	J/mol×K	1015.73	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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