Chemical Properties of .BETA.-alanine, n-isobutyryl-, octyl ester

InChI

InChI=1S/C15H29NO3/c1-4-5-6-7-8-9-12-19-14(17)10-11-16-15(18)13(2)3/h13H,4-12H2,1-3H3,(H,16,18)

InChI Key

FUOMJHAVSXSVHV-UHFFFAOYSA-N

Formula

C15H29NO3

SMILES

CCCCCCCCOC(=O)CCNC(=O)C(C)C

Molecular Weight¹

271.40

• 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	-807.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.15	kJ/mol	Joback Calculated Property
ΔvapH°	87.69	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.43		Relay (1.0) Calculated Property
logPoct/wat	3.052		Crippen Calculated Property
McVol	241.200	ml/mol	McGowan Calculated Property
Pc	1515.21	kPa	Joback Calculated Property
Inp	[2015.00; 2015.00]
Inp	2015.00		NIST
Inp	2015.00		NIST
Tboil	572.19	K	Relay (1.0) Calculated Property
Tc	770.61	K	Relay (1.0) Calculated Property
Tfus	291.74	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	[356.82; 827.75]	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			1.91290e+01
Coefficient B			1.42816e+00
Coefficient C			-7.30700e-04
Coefficient D			1.11160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	356.82	J/mol×K	273.00	Calculated Property
Cp,gas	437.85	J/mol×K	353.78	Calculated Property
Cp,gas	510.88	J/mol×K	434.56	Calculated Property
Cp,gas	576.27	J/mol×K	515.33	Calculated Property
Cp,gas	634.36	J/mol×K	596.11	Calculated Property
Cp,gas	685.52	J/mol×K	676.89	Calculated Property
Cp,gas	730.08	J/mol×K	757.67	Calculated Property
Cp,gas	768.41	J/mol×K	838.44	Calculated Property
Cp,gas	800.85	J/mol×K	919.22	Calculated Property
Cp,gas	827.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to .BETA.-alanine, n-isobutyryl-, octyl ester.

Sources

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

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