Chemical Properties of .beta.-Alanine, N-(4-ethylbenzoyl)-, nonyl ester

InChI

InChI=1S/C21H33NO3/c1-3-5-6-7-8-9-10-17-25-20(23)15-16-22-21(24)19-13-11-18(4-2)12-14-19/h11-14H,3-10,15-17H2,1-2H3,(H,22,24)

InChI Key

PHUFWTICOJIPSG-UHFFFAOYSA-N

Formula

C21H33NO3

SMILES

CCCCCCCCCOC(=O)CCNC(=O)c1ccc(CC)cc1

Molecular Weight¹

347.50

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-694.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.28	kJ/mol	Joback Calculated Property
ΔvapH°	114.87	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.53		Relay (1.0) Calculated Property
logPoct/wat	4.663		Crippen Calculated Property
McVol	301.980	ml/mol	McGowan Calculated Property
Pc	1279.16	kPa	Joback Calculated Property
Inp	[2851.00; 2851.00]
Inp	2851.00		NIST
Inp	2851.00		NIST
Tboil	658.65	K	Relay (1.0) Calculated Property
Tc	883.60	K	Relay (1.0) Calculated Property
Tfus	316.08	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[967.75; 1047.64]	J/mol×K	[891.87; 1097.18]
Cp,gas	967.75	J/mol×K	891.87	Joback Calculated Property
Cp,gas	983.80	J/mol×K	926.09	Joback Calculated Property
Cp,gas	998.70	J/mol×K	960.31	Joback Calculated Property
Cp,gas	1012.49	J/mol×K	994.52	Joback Calculated Property
Cp,gas	1025.22	J/mol×K	1028.74	Joback Calculated Property
Cp,gas	1036.92	J/mol×K	1062.96	Joback Calculated Property
Cp,gas	1047.64	J/mol×K	1097.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to .beta.-Alanine, N-(4-ethylbenzoyl)-, nonyl 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.