Chemical Properties of «beta»-Alanine, N-(4-methylbenzoyl)-, isohexyl ester

InChI

InChI=1S/C17H25NO3/c1-13(2)5-4-12-21-16(19)10-11-18-17(20)15-8-6-14(3)7-9-15/h6-9,13H,4-5,10-12H2,1-3H3,(H,18,20)

InChI Key

CXBGSDNBTXQHPE-UHFFFAOYSA-N

Formula

C17H25NO3

SMILES

Cc1ccc(C(=O)NCCC(=O)OCCCC(C)C)cc1

Molecular Weight¹

291.39

• 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°	-80.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-478.34	kJ/mol	Joback Calculated Property
ΔfusH°	39.40	kJ/mol	Joback Calculated Property
ΔvapH°	78.32	kJ/mol	Joback Calculated Property
log10WS	-4.26		Crippen Calculated Property
logPoct/wat	3.094		Crippen Calculated Property
McVol	245.620	ml/mol	McGowan Calculated Property
Pc	1730.34	kPa	Joback Calculated Property
Inp	[2396.00; 2396.00]
Inp	2396.00		NIST
Inp	2396.00		NIST
Tboil	799.91	K	Joback Calculated Property
Tc	1005.41	K	Joback Calculated Property
Tfus	480.04	K	Joback Calculated Property
Vc	0.939	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[733.88; 810.35]	J/mol×K	[799.91; 1005.41]
Cp,gas	733.88	J/mol×K	799.91	Joback Calculated Property
Cp,gas	749.14	J/mol×K	834.16	Joback Calculated Property
Cp,gas	763.35	J/mol×K	868.41	Joback Calculated Property
Cp,gas	776.54	J/mol×K	902.66	Joback Calculated Property
Cp,gas	788.75	J/mol×K	936.91	Joback Calculated Property
Cp,gas	800.01	J/mol×K	971.16	Joback Calculated Property
Cp,gas	810.35	J/mol×K	1005.41	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(4-methylbenzoyl)-, isohexyl ester.

Sources

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

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