Chemical Properties of «beta»-Alanine, N-capryloyl-, ethyl ester

InChI

InChI=1S/C13H25NO3/c1-3-5-6-7-8-9-12(15)14-11-10-13(16)17-4-2/h3-11H2,1-2H3,(H,14,15)

InChI Key

RVFHTSWLFYIGIP-UHFFFAOYSA-N

Formula

C13H25NO3

SMILES

CCCCCCCC(=O)NCCC(=O)OCC

Molecular Weight¹

243.34

• ω : Acentric Factor.
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7937		Relay (1.0) Calculated Property
ΔfH°gas	-769.72	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.49	kJ/mol	Joback Calculated Property
ΔvapH°	87.32	kJ/mol	Relay (1.0) Calculated Property
log10WS	-2.78		Relay (1.0) Calculated Property
logPoct/wat	2.416		Crippen Calculated Property
McVol	213.020	ml/mol	McGowan Calculated Property
Pc	1758.02	kPa	Joback Calculated Property
Inp	[1883.00; 1883.00]
Inp	1883.00		NIST
Inp	1883.00		NIST
Tboil	567.97	K	Relay (1.0) Calculated Property
Tc	759.58	K	Relay (1.0) Calculated Property
Tfus	290.92	K	Relay (1.0) Calculated Property
Vc	0.811	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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	[314.71; 724.03]	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			2.26290e+01
Coefficient B			1.23224e+00
Coefficient C			-6.18700e-04
Coefficient D			8.78600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	314.71	J/mol×K	273.00	Calculated Property
Cp,gas	385.02	J/mol×K	353.78	Calculated Property
Cp,gas	448.48	J/mol×K	434.56	Calculated Property
Cp,gas	505.36	J/mol×K	515.33	Calculated Property
Cp,gas	555.94	J/mol×K	596.11	Calculated Property
Cp,gas	600.49	J/mol×K	676.89	Calculated Property
Cp,gas	639.30	J/mol×K	757.67	Calculated Property
Cp,gas	672.64	J/mol×K	838.44	Calculated Property
Cp,gas	700.79	J/mol×K	919.22	Calculated Property
Cp,gas	724.03	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-capryloyl-, ethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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