Chemical Properties of DL-Alanine, N-methyl-N-(3-chloropropoxycarbonyl)-, octadecyl ester

InChI

InChI=1S/C26H50ClNO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-25(29)24(2)28(3)26(30)32-23-20-21-27/h24H,4-23H2,1-3H3

InChI Key

AJZUYOZMCXDMLG-UHFFFAOYSA-N

Formula

C26H50ClNO4

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCCCCl

Molecular Weight¹

476.13

• 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_c : Critical 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	-1190.96	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	75.53	kJ/mol	Joback Calculated Property
ΔvapH°	136.38	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.03		Relay (1.0) Calculated Property
logPoct/wat	7.877		Crippen Calculated Property
McVol	414.300	ml/mol	McGowan Calculated Property
Pc	716.83	kPa	Joback Calculated Property
Inp	[3172.00; 3172.00]
Inp	3172.00		NIST
Inp	3172.00		NIST
Tboil	662.08	K	Relay (1.0) Calculated Property
Tc	870.02	K	Relay (1.0) Calculated Property
Tfus	308.30	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[618.31; 1423.75]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			3.05900e+01
Coefficient B			2.50086e+00
Coefficient C			-1.33760e-03
Coefficient D			2.29900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	618.31	J/mol×K	273.00	Calculated Property
Cp,gas	758.11	J/mol×K	353.78	Calculated Property
Cp,gas	883.63	J/mol×K	434.56	Calculated Property
Cp,gas	995.61	J/mol×K	515.33	Calculated Property
Cp,gas	1094.77	J/mol×K	596.11	Calculated Property
Cp,gas	1181.83	J/mol×K	676.89	Calculated Property
Cp,gas	1257.54	J/mol×K	757.67	Calculated Property
Cp,gas	1322.61	J/mol×K	838.44	Calculated Property
Cp,gas	1377.77	J/mol×K	919.22	Calculated Property
Cp,gas	1423.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to DL-Alanine, N-methyl-N-(3-chloropropoxycarbonyl)-, octadecyl 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.