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

InChI

InChI=1S/C11H21NO3/c1-3-5-6-7-10(13)12-9-8-11(14)15-4-2/h3-9H2,1-2H3,(H,12,13)

InChI Key

CIQIHYXHUNFHDW-UHFFFAOYSA-N

Formula

C11H21NO3

SMILES

CCCCCC(=O)NCCC(=O)OCC

Molecular Weight¹

215.29

• 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°	-231.71	kJ/mol	Joback Calculated Property
ΔfH°gas	-574.28	kJ/mol	Joback Calculated Property
ΔfusH°	33.73	kJ/mol	Joback Calculated Property
ΔvapH°	62.42	kJ/mol	Joback Calculated Property
log10WS	-2.25		Crippen Calculated Property
logPoct/wat	1.636		Crippen Calculated Property
McVol	184.840	ml/mol	McGowan Calculated Property
Pc	2159.31	kPa	Joback Calculated Property
Inp	[1673.00; 1673.00]
Inp	1673.00		NIST
Inp	1673.00		NIST
Tboil	631.41	K	Joback Calculated Property
Tc	812.70	K	Joback Calculated Property
Tfus	388.48	K	Joback Calculated Property
Vc	0.717	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[492.13; 566.52]	J/mol×K	[631.41; 812.70]
Cp,gas	492.13	J/mol×K	631.41	Joback Calculated Property
Cp,gas	506.14	J/mol×K	661.63	Joback Calculated Property
Cp,gas	519.50	J/mol×K	691.84	Joback Calculated Property
Cp,gas	532.20	J/mol×K	722.06	Joback Calculated Property
Cp,gas	544.27	J/mol×K	752.27	Joback Calculated Property
Cp,gas	555.70	J/mol×K	782.49	Joback Calculated Property
Cp,gas	566.52	J/mol×K	812.70	Joback Calculated Property

Similar Compounds

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

Sources

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

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