Chemical Properties of D-Alanine, N-(2-chlorobenzoyl)-, hexadecyl ester

InChI

InChI=1S/C26H42ClNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-31-26(30)22(2)28-25(29)23-19-16-17-20-24(23)27/h16-17,19-20,22H,3-15,18,21H2,1-2H3,(H,28,29)

InChI Key

DKUDKKJVWDJVAY-UHFFFAOYSA-N

Formula

C26H42ClNO3

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccccc1Cl

Molecular Weight¹

452.07

• 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	1.1779		Relay (1.0) Calculated Property
ΔfG°	-17.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-828.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	66.91	kJ/mol	Joback Calculated Property
ΔvapH°	132.76	kJ/mol	Relay (1.0) Calculated Property
IE	8.96	eV	Relay (1.0) Calculated Property
log10WS	-7.49		Relay (1.0) Calculated Property
logPoct/wat	7.483		Crippen Calculated Property
McVol	384.670	ml/mol	McGowan Calculated Property
Pc	915.50	kPa	Joback Calculated Property
Inp	[3377.00; 3377.00]
Inp	3377.00		NIST
Inp	3377.00		NIST
Tboil	676.52	K	Relay (1.0) Calculated Property
Tc	928.87	K	Relay (1.0) Calculated Property
Tfus	360.88	K	Relay (1.0) Calculated Property
Vc	1.423	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1301.25; 1379.22]	J/mol×K	[1043.26; 1279.72]
Cp,gas	1301.25	J/mol×K	1043.26	Joback Calculated Property
Cp,gas	1317.70	J/mol×K	1082.67	Joback Calculated Property
Cp,gas	1332.64	J/mol×K	1122.08	Joback Calculated Property
Cp,gas	1346.18	J/mol×K	1161.49	Joback Calculated Property
Cp,gas	1358.39	J/mol×K	1200.90	Joback Calculated Property
Cp,gas	1369.38	J/mol×K	1240.31	Joback Calculated Property
Cp,gas	1379.22	J/mol×K	1279.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2-chlorobenzoyl)-, hexadecyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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