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

InChI

InChI=1S/C19H29NO3/c1-3-5-7-15-23-18(21)13-14-20-19(22)17-11-9-16(10-12-17)8-6-4-2/h9-12H,3-8,13-15H2,1-2H3,(H,20,22)

InChI Key

WJOXUYDGSJUXLQ-UHFFFAOYSA-N

Formula

C19H29NO3

SMILES

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

Molecular Weight¹

319.44

• 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°	-61.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-514.34	kJ/mol	Joback Calculated Property
ΔfusH°	48.10	kJ/mol	Joback Calculated Property
ΔvapH°	83.16	kJ/mol	Joback Calculated Property
log10WS	-5.25		Crippen Calculated Property
logPoct/wat	3.882		Crippen Calculated Property
McVol	273.800	ml/mol	McGowan Calculated Property
Pc	1474.75	kPa	Joback Calculated Property
Inp	[2628.00; 2628.00]
Inp	2628.00		NIST
Inp	2628.00		NIST
Tboil	846.11	K	Joback Calculated Property
Tc	1048.85	K	Joback Calculated Property
Tfus	517.58	K	Joback Calculated Property
Vc	1.056	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[848.95; 926.98]	J/mol×K	[846.11; 1048.85]
Cp,gas	848.95	J/mol×K	846.11	Joback Calculated Property
Cp,gas	864.52	J/mol×K	879.90	Joback Calculated Property
Cp,gas	879.02	J/mol×K	913.69	Joback Calculated Property
Cp,gas	892.47	J/mol×K	947.48	Joback Calculated Property
Cp,gas	904.93	J/mol×K	981.27	Joback Calculated Property
Cp,gas	916.42	J/mol×K	1015.06	Joback Calculated Property
Cp,gas	926.98	J/mol×K	1048.85	Joback Calculated Property

Similar Compounds

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

Sources

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

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