Chemical Properties of l-Alanine, N-(5-chlorovaleryl)-, methyl ester

InChI

InChI=1S/C9H16ClNO3/c1-7(9(13)14-2)11-8(12)5-3-4-6-10/h7H,3-6H2,1-2H3,(H,11,12)

InChI Key

XARKWCNFPJCPGN-UHFFFAOYSA-N

Formula

C9H16ClNO3

SMILES

COC(=O)C(C)NC(=O)CCCCCl

Molecular Weight¹

221.68

• 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).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-708.11	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.81	kJ/mol	Joback Calculated Property
ΔvapH°	80.15	kJ/mol	Relay (1.0) Calculated Property
IE	9.39	eV	Relay (1.0) Calculated Property
logPoct/wat	1.073		Crippen Calculated Property
McVol	168.900	ml/mol	McGowan Calculated Property
Inp	[1598.00; 1598.00]
Inp	1598.00		NIST
Inp	1598.00		NIST
Tboil	527.69	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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	[416.02; 481.09]	J/mol×K	[604.77; 794.69]
Cp,gas	416.02	J/mol×K	604.77	Joback Calculated Property
Cp,gas	428.49	J/mol×K	636.42	Joback Calculated Property
Cp,gas	440.30	J/mol×K	668.08	Joback Calculated Property
Cp,gas	451.46	J/mol×K	699.73	Joback Calculated Property
Cp,gas	461.97	J/mol×K	731.38	Joback Calculated Property
Cp,gas	471.85	J/mol×K	763.03	Joback Calculated Property
Cp,gas	481.09	J/mol×K	794.69	Joback Calculated Property

Similar Compounds

Find more compounds similar to l-Alanine, N-(5-chlorovaleryl)-, methyl 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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