Chemical Properties of «beta»-Alanine, N-(3-methylbenzoyl)-, hexyl ester

InChI

InChI=1S/C17H25NO3/c1-3-4-5-6-12-21-16(19)10-11-18-17(20)15-9-7-8-14(2)13-15/h7-9,13H,3-6,10-12H2,1-2H3,(H,18,20)

InChI Key

OYRVLSVKHHFRNG-UHFFFAOYSA-N

Formula

C17H25NO3

SMILES

CCCCCCOC(=O)CCNC(=O)c1cccc(C)c1

Molecular Weight¹

291.39

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.8733		Relay (1.0) Calculated Property
ΔfG°	-78.41	kJ/mol	Joback Calculated Property
ΔfH°gas	-610.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.92	kJ/mol	Joback Calculated Property
ΔvapH°	99.94	kJ/mol	Relay (1.0) Calculated Property
IE	8.74	eV	Relay (1.0) Calculated Property
log10WS	-4.23		Relay (1.0) Calculated Property
logPoct/wat	3.238		Crippen Calculated Property
McVol	245.620	ml/mol	McGowan Calculated Property
Pc	1718.88	kPa	Joback Calculated Property
Inp	[2413.00; 2413.00]
Inp	2413.00		NIST
Inp	2413.00		NIST
Tboil	635.87	K	Relay (1.0) Calculated Property
Tc	854.04	K	Relay (1.0) Calculated Property
Tfus	308.19	K	Relay (1.0) Calculated Property
Vc	0.901	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[733.33; 809.22]	J/mol×K	[800.35; 1003.35]
Cp,gas	733.33	J/mol×K	800.35	Joback Calculated Property
Cp,gas	748.41	J/mol×K	834.18	Joback Calculated Property
Cp,gas	762.47	J/mol×K	868.02	Joback Calculated Property
Cp,gas	775.56	J/mol×K	901.85	Joback Calculated Property
Cp,gas	787.69	J/mol×K	935.68	Joback Calculated Property
Cp,gas	798.90	J/mol×K	969.52	Joback Calculated Property
Cp,gas	809.22	J/mol×K	1003.35	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(3-methylbenzoyl)-, hexyl ester.

Sources

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

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