Chemical Properties of «beta»-Alanine, N-(4-butylbenzoyl)-, butyl ester

InChI

InChI=1S/C18H27NO3/c1-3-5-7-15-8-10-16(11-9-15)18(21)19-13-12-17(20)22-14-6-4-2/h8-11H,3-7,12-14H2,1-2H3,(H,19,21)

InChI Key

QBGXDOHLUUAEKU-UHFFFAOYSA-N

Formula

C18H27NO3

SMILES

CCCCOC(=O)CCNC(=O)c1ccc(CCCC)cc1

Molecular Weight¹

305.41

• 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°	-69.99	kJ/mol	Joback Calculated Property
ΔfH°gas	-493.70	kJ/mol	Joback Calculated Property
ΔfusH°	45.51	kJ/mol	Joback Calculated Property
ΔvapH°	80.94	kJ/mol	Joback Calculated Property
log10WS	-4.83		Crippen Calculated Property
logPoct/wat	3.492		Crippen Calculated Property
McVol	259.710	ml/mol	McGowan Calculated Property
Pc	1589.81	kPa	Joback Calculated Property
Inp	[2536.00; 2536.00]
Inp	2536.00		NIST
Inp	2536.00		NIST
Tboil	823.23	K	Joback Calculated Property
Tc	1025.77	K	Joback Calculated Property
Tfus	506.31	K	Joback Calculated Property
Vc	1.000	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[790.71; 867.73]	J/mol×K	[823.23; 1025.77]
Cp,gas	790.71	J/mol×K	823.23	Joback Calculated Property
Cp,gas	806.04	J/mol×K	856.99	Joback Calculated Property
Cp,gas	820.33	J/mol×K	890.74	Joback Calculated Property
Cp,gas	833.61	J/mol×K	924.50	Joback Calculated Property
Cp,gas	845.91	J/mol×K	958.26	Joback Calculated Property
Cp,gas	857.27	J/mol×K	992.01	Joback Calculated Property
Cp,gas	867.73	J/mol×K	1025.77	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(4-butylbenzoyl)-, butyl ester.

Sources

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

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