Chemical Properties of DL-Alanine, N-methyl-N-(3-chloro-2-methylpropoxycarbonyl)-, butyl ester

InChI

InChI=1S/C13H24ClNO4/c1-5-6-7-18-12(16)11(3)15(4)13(17)19-9-10(2)8-14/h10-11H,5-9H2,1-4H3

InChI Key

HEAIYRORUHUARO-UHFFFAOYSA-N

Formula

C13H24ClNO4

SMILES

CCCCOC(=O)C(C)N(C)C(=O)OCC(C)CCl

Molecular Weight¹

293.79

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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	-964.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.34	kJ/mol	Joback Calculated Property
ΔvapH°	83.47	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.661		Crippen Calculated Property
McVol	231.130	ml/mol	McGowan Calculated Property
Inp	[1755.00; 1755.00]
Inp	1755.00		NIST
Inp	1755.00		NIST
Tboil	569.01	K	Relay (1.0) Calculated Property
Tfus	251.27	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[626.89; 707.22]	J/mol×K	[662.47; 842.72]
Cp,gas	626.89	J/mol×K	662.47	Joback Calculated Property
Cp,gas	642.40	J/mol×K	692.51	Joback Calculated Property
Cp,gas	657.04	J/mol×K	722.55	Joback Calculated Property
Cp,gas	670.83	J/mol×K	752.59	Joback Calculated Property
Cp,gas	683.78	J/mol×K	782.64	Joback Calculated Property
Cp,gas	695.91	J/mol×K	812.68	Joback Calculated Property
Cp,gas	707.22	J/mol×K	842.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to DL-Alanine, N-methyl-N-(3-chloro-2-methylpropoxycarbonyl)-, butyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.