Chemical Properties of L-Alanine, N-(3-fluorobenzoyl)-, methyl ester

InChI

InChI=1S/C11H12FNO3/c1-7(11(15)16-2)13-10(14)8-4-3-5-9(12)6-8/h3-7H,1-2H3,(H,13,14)

InChI Key

PDVYKTYSCACORC-UHFFFAOYSA-N

Formula

C11H12FNO3

SMILES

COC(=O)C(C)NC(=O)c1cccc(F)c1

Molecular Weight¹

225.22

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	26.94	kJ/mol	Joback Calculated Property
IE	8.94	eV	Relay (1.0) Calculated Property
logPoct/wat	1.117		Crippen Calculated Property
McVol	162.850	ml/mol	McGowan Calculated Property
Inp	[1616.00; 1616.00]
Inp	1616.00		NIST
Inp	1616.00		NIST
Tboil	551.10	K	Relay (1.0) Calculated Property
Tfus	343.80	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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, 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	[419.95; 482.00]	J/mol×K	[661.90; 873.55]
Cp,gas	419.95	J/mol×K	661.90	Joback Calculated Property
Cp,gas	432.27	J/mol×K	697.18	Joback Calculated Property
Cp,gas	443.78	J/mol×K	732.45	Joback Calculated Property
Cp,gas	454.49	J/mol×K	767.73	Joback Calculated Property
Cp,gas	464.42	J/mol×K	803.00	Joback Calculated Property
Cp,gas	473.58	J/mol×K	838.28	Joback Calculated Property
Cp,gas	482.00	J/mol×K	873.55	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Alanine, N-(3-fluorobenzoyl)-, 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.