Chemical Properties of .beta.-Alanine, N-isobutyryl-, pentyl ester

InChI

InChI=1S/C12H23NO3/c1-4-5-6-9-16-11(14)7-8-13-12(15)10(2)3/h10H,4-9H2,1-3H3,(H,13,15)

InChI Key

YEPNMEFJNCDNMZ-UHFFFAOYSA-N

Formula

C12H23NO3

SMILES

CCCCCOC(=O)CCNC(=O)C(C)C

Molecular Weight¹

229.32

• 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	-747.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.38	kJ/mol	Joback Calculated Property
ΔvapH°	76.83	kJ/mol	Relay (1.0) Calculated Property
log10WS	-2.16		Relay (1.0) Calculated Property
logPoct/wat	1.882		Crippen Calculated Property
McVol	198.930	ml/mol	McGowan Calculated Property
Pc	1921.98	kPa	Joback Calculated Property
Inp	[1705.00; 1705.00]
Inp	1705.00		NIST
Inp	1705.00		NIST
Tboil	544.10	K	Relay (1.0) Calculated Property
Tc	736.82	K	Relay (1.0) Calculated Property
Tfus	280.66	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	[293.18; 672.98]	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			2.18560e+01
Coefficient B			1.14316e+00
Coefficient C			-5.67500e-04
Coefficient D			7.54600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	293.18	J/mol×K	273.00	Calculated Property
Cp,gas	358.59	J/mol×K	353.78	Calculated Property
Cp,gas	417.65	J/mol×K	434.56	Calculated Property
Cp,gas	470.58	J/mol×K	515.33	Calculated Property
Cp,gas	517.63	J/mol×K	596.11	Calculated Property
Cp,gas	559.03	J/mol×K	676.89	Calculated Property
Cp,gas	595.03	J/mol×K	757.67	Calculated Property
Cp,gas	625.86	J/mol×K	838.44	Calculated Property
Cp,gas	651.76	J/mol×K	919.22	Calculated Property
Cp,gas	672.98	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to .beta.-Alanine, N-isobutyryl-, pentyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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