Chemical Properties of D-Alanine, N-(3-chloro-2-fluorobenzoyl)-, ethyl ester

InChI

InChI=1S/C12H13ClFNO3/c1-3-18-12(17)7(2)15-11(16)8-5-4-6-9(13)10(8)14/h4-7H,3H2,1-2H3,(H,15,16)

InChI Key

OBRHTKOAKPUZBJ-UHFFFAOYSA-N

Formula

C12H13ClFNO3

SMILES

CCOC(=O)C(C)NC(=O)c1cccc(Cl)c1F

Molecular Weight¹

273.69

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	34.92	kJ/mol	Joback Calculated Property
logPoct/wat	2.160		Crippen Calculated Property
McVol	189.180	ml/mol	McGowan Calculated Property
Inp	[1927.00; 1927.00]
Inp	1927.00		NIST
Inp	1927.00		NIST
Tboil	575.14	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[490.39; 549.10]	J/mol×K	[709.32; 920.14]
Cp,gas	490.39	J/mol×K	709.32	Joback Calculated Property
Cp,gas	502.31	J/mol×K	744.46	Joback Calculated Property
Cp,gas	513.35	J/mol×K	779.59	Joback Calculated Property
Cp,gas	523.53	J/mol×K	814.73	Joback Calculated Property
Cp,gas	532.87	J/mol×K	849.87	Joback Calculated Property
Cp,gas	541.39	J/mol×K	885.00	Joback Calculated Property
Cp,gas	549.10	J/mol×K	920.14	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(3-chloro-2-fluorobenzoyl)-, ethyl 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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