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

InChI

InChI=1S/C21H32BrNO3/c1-2-3-4-5-6-7-8-9-10-16-26-20(24)14-15-23-21(25)18-12-11-13-19(22)17-18/h11-13,17H,2-10,14-16H2,1H3,(H,23,25)

InChI Key

LGUUMYATIYASBJ-UHFFFAOYSA-N

Formula

C21H32BrNO3

SMILES

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

Molecular Weight¹

426.39

• 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	-676.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	58.57	kJ/mol	Joback Calculated Property
ΔvapH°	122.22	kJ/mol	Relay (1.0) Calculated Property
IE	9.07	eV	Relay (1.0) Calculated Property
log10WS	-6.58		Relay (1.0) Calculated Property
logPoct/wat	5.643		Crippen Calculated Property
McVol	319.480	ml/mol	McGowan Calculated Property
Pc	1344.71	kPa	Joback Calculated Property
Inp	[3286.00; 3286.00]
Inp	3286.00		NIST
Inp	3286.00		NIST
Tboil	681.45	K	Relay (1.0) Calculated Property
Tfus	323.00	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1006.97; 1078.59]	J/mol×K	[958.03; 1175.76]
Cp,gas	1006.97	J/mol×K	958.03	Joback Calculated Property
Cp,gas	1021.50	J/mol×K	994.32	Joback Calculated Property
Cp,gas	1034.91	J/mol×K	1030.61	Joback Calculated Property
Cp,gas	1047.27	J/mol×K	1066.90	Joback Calculated Property
Cp,gas	1058.62	J/mol×K	1103.18	Joback Calculated Property
Cp,gas	1069.04	J/mol×K	1139.47	Joback Calculated Property
Cp,gas	1078.59	J/mol×K	1175.76	Joback Calculated Property

Similar Compounds

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