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

InChI

InChI=1S/C14H18BrNO3/c1-10(2)9-19-13(17)6-7-16-14(18)11-4-3-5-12(15)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,18)

InChI Key

JYFXMHPHEMEFFX-UHFFFAOYSA-N

Formula

C14H18BrNO3

SMILES

CC(C)COC(=O)CCNC(=O)c1cccc(Br)c1

Molecular Weight¹

328.20

• 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°	-91.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-390.09	kJ/mol	Joback Calculated Property
ΔfusH°	36.91	kJ/mol	Joback Calculated Property
ΔvapH°	78.08	kJ/mol	Joback Calculated Property
log10WS	-4.11		Crippen Calculated Property
logPoct/wat	2.768		Crippen Calculated Property
McVol	220.850	ml/mol	McGowan Calculated Property
Pc	2386.52	kPa	Joback Calculated Property
Inp	[2320.00; 2320.00]
Inp	2320.00		NIST
Inp	2320.00		NIST
Tboil	797.43	K	Joback Calculated Property
Tc	1018.59	K	Joback Calculated Property
Tfus	506.03	K	Joback Calculated Property
Vc	0.833	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[604.39; 667.15]	J/mol×K	[797.43; 1018.59]
Cp,gas	604.39	J/mol×K	797.43	Joback Calculated Property
Cp,gas	617.16	J/mol×K	834.29	Joback Calculated Property
Cp,gas	628.95	J/mol×K	871.15	Joback Calculated Property
Cp,gas	639.81	J/mol×K	908.01	Joback Calculated Property
Cp,gas	649.77	J/mol×K	944.87	Joback Calculated Property
Cp,gas	658.87	J/mol×K	981.73	Joback Calculated Property
Cp,gas	667.15	J/mol×K	1018.59	Joback Calculated Property

Similar Compounds

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

Sources

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

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