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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-764.36	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	60.72	kJ/mol	Joback Calculated Property
ΔvapH°	122.34	kJ/mol	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	1069.36	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
Tfus	347.66	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1108.77; 1182.85]	J/mol×K	[956.75; 1172.13]
Cp,gas	1108.77	J/mol×K	956.75	Joback Calculated Property
Cp,gas	1124.19	J/mol×K	992.65	Joback Calculated Property
Cp,gas	1138.29	J/mol×K	1028.54	Joback Calculated Property
Cp,gas	1151.15	J/mol×K	1064.44	Joback Calculated Property
Cp,gas	1162.83	J/mol×K	1100.34	Joback Calculated Property
Cp,gas	1173.37	J/mol×K	1136.23	Joback Calculated Property
Cp,gas	1182.85	J/mol×K	1172.13	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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.