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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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
ΔfG°	-217.31	kJ/mol	Joback Calculated Property
ΔfH°gas	-620.84	kJ/mol	Joback Calculated Property
ΔfusH°	35.39	kJ/mol	Joback Calculated Property
ΔvapH°	66.48	kJ/mol	Joback Calculated Property
log10WS	-2.85		Crippen Calculated Property
logPoct/wat	2.272		Crippen Calculated Property
McVol	213.020	ml/mol	McGowan Calculated Property
Pc	1832.54	kPa	Joback Calculated Property
Inp	[1808.00; 1808.00]
Inp	1808.00		NIST
Inp	1808.00		NIST
Tboil	676.73	K	Joback Calculated Property
Tc	858.60	K	Joback Calculated Property
Tfus	396.02	K	Joback Calculated Property
Vc	0.823	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[597.92; 678.67]	J/mol×K	[676.73; 858.60]
Cp,gas	597.92	J/mol×K	676.73	Joback Calculated Property
Cp,gas	613.24	J/mol×K	707.04	Joback Calculated Property
Cp,gas	627.80	J/mol×K	737.35	Joback Calculated Property
Cp,gas	641.61	J/mol×K	767.67	Joback Calculated Property
Cp,gas	654.68	J/mol×K	797.98	Joback Calculated Property
Cp,gas	667.03	J/mol×K	828.29	Joback Calculated Property
Cp,gas	678.67	J/mol×K	858.60	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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