Chemical Properties of D-Alanine, N-(4-butylbenzoyl)-, pentyl ester

InChI

InChI=1S/C19H29NO3/c1-4-6-8-14-23-19(22)15(3)20-18(21)17-12-10-16(11-13-17)9-7-5-2/h10-13,15H,4-9,14H2,1-3H3,(H,20,21)

InChI Key

XFUWYBSDJXIXSA-UHFFFAOYSA-N

Formula

C19H29NO3

SMILES

CCCCCOC(=O)C(C)NC(=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°	-64.01	kJ/mol	Joback Calculated Property
ΔfH°gas	-519.62	kJ/mol	Joback Calculated Property
ΔfusH°	44.58	kJ/mol	Joback Calculated Property
ΔvapH°	82.78	kJ/mol	Joback Calculated Property
log10WS	-5.36		Crippen Calculated Property
logPoct/wat	3.881		Crippen Calculated Property
McVol	273.800	ml/mol	McGowan Calculated Property
Pc	1483.85	kPa	Joback Calculated Property
Inp	[2523.00; 2523.00]
Inp	2523.00		NIST
Inp	2523.00		NIST
Tboil	845.67	K	Joback Calculated Property
Tc	1050.28	K	Joback Calculated Property
Tfus	502.58	K	Joback Calculated Property
Vc	1.050	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[849.47; 927.84]	J/mol×K	[845.67; 1050.28]
Cp,gas	849.47	J/mol×K	845.67	Joback Calculated Property
Cp,gas	865.17	J/mol×K	879.77	Joback Calculated Property
Cp,gas	879.77	J/mol×K	913.87	Joback Calculated Property
Cp,gas	893.29	J/mol×K	947.97	Joback Calculated Property
Cp,gas	905.79	J/mol×K	982.08	Joback Calculated Property
Cp,gas	917.29	J/mol×K	1016.18	Joback Calculated Property
Cp,gas	927.84	J/mol×K	1050.28	Joback Calculated Property

Similar Compounds

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

Sources

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

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