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

• 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	0.7513		Relay (1.0) Calculated Property
ΔfG°	-91.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-538.88	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.91	kJ/mol	Joback Calculated Property
ΔvapH°	95.63	kJ/mol	Relay (1.0) Calculated Property
IE	9.17	eV	Relay (1.0) Calculated Property
log10WS	-4.25		Relay (1.0) 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	630.65	K	Relay (1.0) Calculated Property
Tc	854.97	K	Relay (1.0) Calculated Property
Tfus	333.21	K	Relay (1.0) Calculated Property
Vc	0.779	m3/kmol	Relay (1.0) 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

• 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.