Chemical Properties of «beta»-Alanine, N-(4-butylbenzoyl)-, octyl ester

InChI

InChI=1S/C22H35NO3/c1-3-5-7-8-9-10-18-26-21(24)16-17-23-22(25)20-14-12-19(13-15-20)11-6-4-2/h12-15H,3-11,16-18H2,1-2H3,(H,23,25)

InChI Key

KZXQFZBRNQWWGH-UHFFFAOYSA-N

Formula

C22H35NO3

SMILES

CCCCCCCCOC(=O)CCNC(=O)c1ccc(CCCC)cc1

Molecular Weight¹

361.52

• 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	1.0606		Relay (1.0) Calculated Property
ΔfG°	-36.31	kJ/mol	Joback Calculated Property
ΔfH°gas	-718.19	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.87	kJ/mol	Joback Calculated Property
ΔvapH°	117.39	kJ/mol	Relay (1.0) Calculated Property
IE	8.80	eV	Relay (1.0) Calculated Property
log10WS	-5.80		Relay (1.0) Calculated Property
logPoct/wat	5.053		Crippen Calculated Property
McVol	316.070	ml/mol	McGowan Calculated Property
Pc	1195.65	kPa	Joback Calculated Property
Inp	[2997.00; 2997.00]
Inp	2997.00		NIST
Inp	2997.00		NIST
Tboil	672.32	K	Relay (1.0) Calculated Property
Tc	889.91	K	Relay (1.0) Calculated Property
Tfus	317.47	K	Relay (1.0) Calculated Property
Vc	1.173	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1028.20; 1109.00]	J/mol×K	[914.75; 1122.55]
Cp,gas	1028.20	J/mol×K	914.75	Joback Calculated Property
Cp,gas	1044.50	J/mol×K	949.38	Joback Calculated Property
Cp,gas	1059.61	J/mol×K	984.02	Joback Calculated Property
Cp,gas	1073.57	J/mol×K	1018.65	Joback Calculated Property
Cp,gas	1086.42	J/mol×K	1053.28	Joback Calculated Property
Cp,gas	1098.21	J/mol×K	1087.91	Joback Calculated Property
Cp,gas	1109.00	J/mol×K	1122.55	Joback Calculated Property

Similar Compounds

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

Sources

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

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