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

InChI

InChI=1S/C23H36ClNO3/c1-3-4-5-6-7-8-9-10-11-12-15-18-28-23(27)19(2)25-22(26)20-16-13-14-17-21(20)24/h13-14,16-17,19H,3-12,15,18H2,1-2H3,(H,25,26)

InChI Key

LLXLIEBIYGXQTJ-UHFFFAOYSA-N

Formula

C23H36ClNO3

SMILES

CCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccccc1Cl

Molecular Weight¹

409.99

• 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	1.0697		Relay (1.0) Calculated Property
ΔfG°	-42.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-764.36	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	59.14	kJ/mol	Joback Calculated Property
ΔvapH°	120.92	kJ/mol	Relay (1.0) Calculated Property
IE	8.85	eV	Relay (1.0) Calculated Property
log10WS	-6.66		Relay (1.0) Calculated Property
logPoct/wat	6.313		Crippen Calculated Property
McVol	342.400	ml/mol	McGowan Calculated Property
Pc	1098.62	kPa	Joback Calculated Property
Inp	[3064.00; 3064.00]
Inp	3064.00		NIST
Inp	3064.00		NIST
Tboil	656.28	K	Relay (1.0) Calculated Property
Tc	909.96	K	Relay (1.0) Calculated Property
Tfus	355.88	K	Relay (1.0) Calculated Property
Vc	1.260	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1115.69; 1190.58]	J/mol×K	[974.62; 1193.63]
Cp,gas	1115.69	J/mol×K	974.62	Joback Calculated Property
Cp,gas	1131.17	J/mol×K	1011.12	Joback Calculated Property
Cp,gas	1145.37	J/mol×K	1047.62	Joback Calculated Property
Cp,gas	1158.35	J/mol×K	1084.12	Joback Calculated Property
Cp,gas	1170.17	J/mol×K	1120.62	Joback Calculated Property
Cp,gas	1180.90	J/mol×K	1157.12	Joback Calculated Property
Cp,gas	1190.58	J/mol×K	1193.63	Joback Calculated Property

Similar Compounds

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

Sources

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

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