Chemical Properties of «beta»-Alanine, N-isobutyryl-, hexyl ester

InChI

InChI=1S/C13H25NO3/c1-4-5-6-7-10-17-12(15)8-9-14-13(16)11(2)3/h11H,4-10H2,1-3H3,(H,14,16)

InChI Key

RNHGEORTQJOUKK-UHFFFAOYSA-N

Formula

C13H25NO3

SMILES

CCCCCCOC(=O)CCNC(=O)C(C)C

Molecular Weight¹

243.34

• 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	-766.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.97	kJ/mol	Joback Calculated Property
ΔvapH°	80.44	kJ/mol	Relay (1.0) Calculated Property
log10WS	-2.61		Relay (1.0) Calculated Property
logPoct/wat	2.272		Crippen Calculated Property
McVol	213.020	ml/mol	McGowan Calculated Property
Pc	1769.87	kPa	Joback Calculated Property
Inp	[1808.00; 1808.00]
Inp	1808.00		NIST
Inp	1808.00		NIST
Tboil	554.32	K	Relay (1.0) Calculated Property
Tc	748.74	K	Relay (1.0) Calculated Property
Tfus	282.26	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[314.39; 724.57]	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			2.09470e+01
Coefficient B			1.23816e+00
Coefficient C			-6.21900e-04
Coefficient D			8.73600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	314.39	J/mol×K	273.00	Calculated Property
Cp,gas	385.01	J/mol×K	353.78	Calculated Property
Cp,gas	448.73	J/mol×K	434.56	Calculated Property
Cp,gas	505.81	J/mol×K	515.33	Calculated Property
Cp,gas	556.54	J/mol×K	596.11	Calculated Property
Cp,gas	601.20	J/mol×K	676.89	Calculated Property
Cp,gas	640.05	J/mol×K	757.67	Calculated Property
Cp,gas	673.38	J/mol×K	838.44	Calculated Property
Cp,gas	701.46	J/mol×K	919.22	Calculated Property
Cp,gas	724.57	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-isobutyryl-, hexyl ester.

Sources

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

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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