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

InChI

InChI=1S/C17H32ClNO4/c1-5-6-7-8-9-10-11-22-16(20)15(3)19(4)17(21)23-13-14(2)12-18/h14-15H,5-13H2,1-4H3

InChI Key

BVZRUGBSEAIOBC-UHFFFAOYSA-N

Formula

C17H32ClNO4

SMILES

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

Molecular Weight¹

349.89

• 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).
• 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	-1040.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.70	kJ/mol	Joback Calculated Property
ΔvapH°	96.99	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.14		Relay (1.0) Calculated Property
logPoct/wat	4.222		Crippen Calculated Property
McVol	287.490	ml/mol	McGowan Calculated Property
Inp	[2120.00; 2120.00]
Inp	2120.00		NIST
Inp	2120.00		NIST
Tboil	600.90	K	Relay (1.0) Calculated Property
Tfus	272.06	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 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	[851.03; 937.12]	J/mol×K	[753.99; 934.44]
Cp,gas	851.03	J/mol×K	753.99	Joback Calculated Property
Cp,gas	867.86	J/mol×K	784.07	Joback Calculated Property
Cp,gas	883.67	J/mol×K	814.14	Joback Calculated Property
Cp,gas	898.48	J/mol×K	844.22	Joback Calculated Property
Cp,gas	912.31	J/mol×K	874.29	Joback Calculated Property
Cp,gas	925.19	J/mol×K	904.37	Joback Calculated Property
Cp,gas	937.12	J/mol×K	934.44	Joback Calculated Property

Similar Compounds

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