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

InChI

InChI=1S/C21H32BrNO3/c1-2-3-4-5-6-7-8-9-10-16-26-20(24)14-15-23-21(25)18-12-11-13-19(22)17-18/h11-13,17H,2-10,14-16H2,1H3,(H,23,25)

InChI Key

LGUUMYATIYASBJ-UHFFFAOYSA-N

Formula

C21H32BrNO3

SMILES

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

Molecular Weight¹

426.39

• 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°	-30.41	kJ/mol	Joback Calculated Property
ΔfH°gas	-529.29	kJ/mol	Joback Calculated Property
ΔfusH°	58.57	kJ/mol	Joback Calculated Property
ΔvapH°	94.05	kJ/mol	Joback Calculated Property
log10WS	-7.28		Crippen Calculated Property
logPoct/wat	5.643		Crippen Calculated Property
McVol	319.480	ml/mol	McGowan Calculated Property
Pc	1344.71	kPa	Joback Calculated Property
Inp	[3286.00; 3286.00]
Inp	3286.00		NIST
Inp	3286.00		NIST
Tboil	958.03	K	Joback Calculated Property
Tc	1175.76	K	Joback Calculated Property
Tfus	599.92	K	Joback Calculated Property
Vc	1.230	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1006.97; 1078.59]	J/mol×K	[958.03; 1175.76]
Cp,gas	1006.97	J/mol×K	958.03	Joback Calculated Property
Cp,gas	1021.50	J/mol×K	994.32	Joback Calculated Property
Cp,gas	1034.91	J/mol×K	1030.61	Joback Calculated Property
Cp,gas	1047.27	J/mol×K	1066.90	Joback Calculated Property
Cp,gas	1058.62	J/mol×K	1103.18	Joback Calculated Property
Cp,gas	1069.04	J/mol×K	1139.47	Joback Calculated Property
Cp,gas	1078.59	J/mol×K	1175.76	Joback Calculated Property

Similar Compounds

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

Sources

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

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