Chemical Properties of «beta»-Alanine, N-(3-fluorobenzoyl)-, ethyl ester

InChI

InChI=1S/C12H14FNO3/c1-2-17-11(15)6-7-14-12(16)9-4-3-5-10(13)8-9/h3-5,8H,2,6-7H2,1H3,(H,14,16)

InChI Key

QVULOOQYGKEXKJ-UHFFFAOYSA-N

Formula

C12H14FNO3

SMILES

CCOC(=O)CCNC(=O)c1cccc(F)c1

Molecular Weight¹

239.24

• 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°	34.63	kJ/mol	Joback Calculated Property
IE	9.19	eV	Relay (1.0) Calculated Property
logPoct/wat	1.509		Crippen Calculated Property
McVol	176.940	ml/mol	McGowan Calculated Property
Inp	[1844.00; 1844.00]
Inp	1844.00		NIST
Inp	1844.00		NIST
Tboil	585.82	K	Relay (1.0) Calculated Property
Tfus	314.13	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	[466.22; 531.03]	J/mol×K	[667.35; 870.29]
Cp,gas	466.22	J/mol×K	667.35	Joback Calculated Property
Cp,gas	479.09	J/mol×K	701.17	Joback Calculated Property
Cp,gas	491.10	J/mol×K	735.00	Joback Calculated Property
Cp,gas	502.29	J/mol×K	768.82	Joback Calculated Property
Cp,gas	512.66	J/mol×K	802.65	Joback Calculated Property
Cp,gas	522.23	J/mol×K	836.47	Joback Calculated Property
Cp,gas	531.03	J/mol×K	870.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(3-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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