Chemical Properties of «beta»-Alanine, N-(3-methoxybenzoyl)-, undecyl ester

InChI

InChI=1S/C22H35NO4/c1-3-4-5-6-7-8-9-10-11-17-27-21(24)15-16-23-22(25)19-13-12-14-20(18-19)26-2/h12-14,18H,3-11,15-17H2,1-2H3,(H,23,25)

InChI Key

NXGNMHZAICALHH-UHFFFAOYSA-N

Formula

C22H35NO4

SMILES

CCCCCCCCCCCOC(=O)CCNC(=O)c1cccc(OC)c1

Molecular Weight¹

377.52

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-816.95	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	58.64	kJ/mol	Joback Calculated Property
ΔvapH°	123.85	kJ/mol	Relay (1.0) Calculated Property
IE	8.67	eV	Relay (1.0) Calculated Property
log10WS	-5.78		Relay (1.0) Calculated Property
logPoct/wat	4.889		Crippen Calculated Property
McVol	321.940	ml/mol	McGowan Calculated Property
Pc	1149.10	kPa	Joback Calculated Property
Inp	[3225.00; 3225.00]
Inp	3225.00		NIST
Inp	3225.00		NIST
Tboil	681.75	K	Relay (1.0) Calculated Property
Tfus	316.26	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[466.33; 1085.28]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.03420e+01
Coefficient B			1.88564e+00
Coefficient C			-9.61460e-04
Coefficient D			1.40760e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	466.33	J/mol×K	273.00	Calculated Property
Cp,gas	573.34	J/mol×K	353.78	Calculated Property
Cp,gas	669.75	J/mol×K	434.56	Calculated Property
Cp,gas	756.01	J/mol×K	515.33	Calculated Property
Cp,gas	832.56	J/mol×K	596.11	Calculated Property
Cp,gas	899.85	J/mol×K	676.89	Calculated Property
Cp,gas	958.32	J/mol×K	757.67	Calculated Property
Cp,gas	1008.42	J/mol×K	838.44	Calculated Property
Cp,gas	1050.59	J/mol×K	919.22	Calculated Property
Cp,gas	1085.28	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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