Chemical Properties of «beta»-Alanine, N-(2-chlorobenzoyl)-, propyl ester

InChI

InChI=1S/C13H16ClNO3/c1-2-9-18-12(16)7-8-15-13(17)10-5-3-4-6-11(10)14/h3-6H,2,7-9H2,1H3,(H,15,17)

InChI Key

ZLAMXWWURXSZNM-UHFFFAOYSA-N

Formula

C13H16ClNO3

SMILES

CCCOC(=O)CCNC(=O)c1ccccc1Cl

Molecular Weight¹

269.72

• 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).
• 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	-554.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.34	kJ/mol	Joback Calculated Property
ΔvapH°	90.93	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.40		Relay (1.0) Calculated Property
logPoct/wat	2.413		Crippen Calculated Property
McVol	201.500	ml/mol	McGowan Calculated Property
Pc	2254.67	kPa	Joback Calculated Property
Inp	[2148.00; 2148.00]
Inp	2148.00		NIST
Inp	2148.00		NIST
Tboil	608.09	K	Relay (1.0) Calculated Property
Tc	840.80	K	Relay (1.0) Calculated Property
Tfus	322.83	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[535.20; 598.47]	J/mol×K	[728.39; 940.27]
Cp,gas	535.20	J/mol×K	728.39	Joback Calculated Property
Cp,gas	548.03	J/mol×K	763.70	Joback Calculated Property
Cp,gas	559.91	J/mol×K	799.02	Joback Calculated Property
Cp,gas	570.86	J/mol×K	834.33	Joback Calculated Property
Cp,gas	580.93	J/mol×K	869.65	Joback Calculated Property
Cp,gas	590.12	J/mol×K	904.96	Joback Calculated Property
Cp,gas	598.47	J/mol×K	940.27	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(2-chlorobenzoyl)-, propyl 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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