Chemical Properties of «beta»-Alanine, N-capryloyl-, isobutyl ester

InChI

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

InChI Key

UPNLWMMQTAQTJQ-UHFFFAOYSA-N

Formula

C15H29NO3

SMILES

CCCCCCCC(=O)NCCC(=O)OCC(C)C

Molecular Weight¹

271.40

• 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°	-200.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-662.12	kJ/mol	Joback Calculated Property
ΔfusH°	40.57	kJ/mol	Joback Calculated Property
ΔvapH°	70.93	kJ/mol	Joback Calculated Property
log10WS	-3.69		Crippen Calculated Property
logPoct/wat	3.052		Crippen Calculated Property
McVol	241.200	ml/mol	McGowan Calculated Property
Pc	1564.75	kPa	Joback Calculated Property
Inp	[2034.00; 2034.00]
Inp	2034.00		NIST
Inp	2034.00		NIST
Tboil	722.49	K	Joback Calculated Property
Tc	903.63	K	Joback Calculated Property
Tfus	418.56	K	Joback Calculated Property
Vc	0.934	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[708.39; 793.27]	J/mol×K	[722.49; 903.63]
Cp,gas	708.39	J/mol×K	722.49	Joback Calculated Property
Cp,gas	724.58	J/mol×K	752.68	Joback Calculated Property
Cp,gas	739.93	J/mol×K	782.87	Joback Calculated Property
Cp,gas	754.45	J/mol×K	813.06	Joback Calculated Property
Cp,gas	768.17	J/mol×K	843.25	Joback Calculated Property
Cp,gas	781.11	J/mol×K	873.44	Joback Calculated Property
Cp,gas	793.27	J/mol×K	903.63	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-capryloyl-, isobutyl ester.

Sources

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

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