Chemical Properties of .beta.-Alanine, N-(3-cyclopentylpropionyl)-, ethyl ester

InChI

InChI=1S/C13H23NO3/c1-2-17-13(16)9-10-14-12(15)8-7-11-5-3-4-6-11/h11H,2-10H2,1H3,(H,14,15)

InChI Key

BKSMZXSKVQDARR-UHFFFAOYSA-N

Formula

C13H23NO3

SMILES

CCOC(=O)CCNC(=O)CCC1CCCC1

Molecular Weight¹

241.33

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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
ΔfusH°	34.43	kJ/mol	Joback Calculated Property
log10WS	-2.37		Relay (1.0) Calculated Property
logPoct/wat	2.026		Crippen Calculated Property
McVol	202.160	ml/mol	McGowan Calculated Property
Pc	2056.76	kPa	Joback Calculated Property
Inp	[1943.00; 1943.00]
Inp	1943.00		NIST
Inp	1943.00		NIST
Tboil	593.69	K	Relay (1.0) Calculated Property
Tc	799.97	K	Relay (1.0) Calculated Property
Tfus	289.88	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[281.48; 707.33]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-3.78550e+01
Coefficient B			1.36392e+00
Coefficient C			-7.46100e-04
Coefficient D			1.27360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	281.48	J/mol×K	273.00	Calculated Property
Cp,gas	356.93	J/mol×K	353.78	Calculated Property
Cp,gas	424.40	J/mol×K	434.56	Calculated Property
Cp,gas	484.31	J/mol×K	515.33	Calculated Property
Cp,gas	537.05	J/mol×K	596.11	Calculated Property
Cp,gas	583.02	J/mol×K	676.89	Calculated Property
Cp,gas	622.63	J/mol×K	757.67	Calculated Property
Cp,gas	656.28	J/mol×K	838.44	Calculated Property
Cp,gas	684.38	J/mol×K	919.22	Calculated Property
Cp,gas	707.33	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to .beta.-Alanine, N-(3-cyclopentylpropionyl)-, 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.
These property values are available through the Cheméo API. A free account gives you an access key.