Chemical Properties of «beta»-Alanine, N-(4-chlorobenzoyl)-, ethyl ester

InChI

InChI=1S/C12H14ClNO3/c1-2-17-11(15)7-8-14-12(16)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,14,16)

InChI Key

OFYIJZQIJRBKNG-UHFFFAOYSA-N

Formula

C12H14ClNO3

SMILES

CCOC(=O)CCNC(=O)c1ccc(Cl)cc1

Molecular Weight¹

255.70

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical 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	-538.99	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.75	kJ/mol	Joback Calculated Property
ΔvapH°	96.34	kJ/mol	Relay (1.0) Calculated Property
IE	9.03	eV	Relay (1.0) Calculated Property
log10WS	-3.33		Relay (1.0) Calculated Property
logPoct/wat	2.023		Crippen Calculated Property
McVol	187.410	ml/mol	McGowan Calculated Property
Pc	2475.19	kPa	Joback Calculated Property
Inp	[2085.00; 2085.00]
Inp	2085.00		NIST
Inp	2085.00		NIST
Tboil	607.30	K	Relay (1.0) Calculated Property
Tc	825.61	K	Relay (1.0) Calculated Property
Tfus	345.22	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[483.15; 544.14]	J/mol×K	[705.51; 920.38]
Cp,gas	483.15	J/mol×K	705.51	Joback Calculated Property
Cp,gas	495.54	J/mol×K	741.32	Joback Calculated Property
Cp,gas	507.00	J/mol×K	777.13	Joback Calculated Property
Cp,gas	517.57	J/mol×K	812.95	Joback Calculated Property
Cp,gas	527.27	J/mol×K	848.76	Joback Calculated Property
Cp,gas	536.12	J/mol×K	884.57	Joback Calculated Property
Cp,gas	544.14	J/mol×K	920.38	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(4-chlorobenzoyl)-, ethyl ester.

Sources

• Cheméo Relay (1.0)
• 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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