Chemical Properties of «beta»-Alanine, N-(2-bromobenzoyl)-, dodecyl ester

InChI

InChI=1S/C22H34BrNO3/c1-2-3-4-5-6-7-8-9-10-13-18-27-21(25)16-17-24-22(26)19-14-11-12-15-20(19)23/h11-12,14-15H,2-10,13,16-18H2,1H3,(H,24,26)

InChI Key

NBKYWDHFSGYNII-UHFFFAOYSA-N

Formula

C22H34BrNO3

SMILES

CCCCCCCCCCCCOC(=O)CCNC(=O)c1ccccc1Br

Molecular Weight¹

440.41

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-700.25	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	61.16	kJ/mol	Joback Calculated Property
ΔvapH°	123.82	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.63		Relay (1.0) Calculated Property
logPoct/wat	6.033		Crippen Calculated Property
McVol	333.570	ml/mol	McGowan Calculated Property
Pc	1254.81	kPa	Joback Calculated Property
Inp	[3487.00; 3487.00]
Inp	3487.00		NIST
Inp	3487.00		NIST
Tboil	687.47	K	Relay (1.0) Calculated Property
Tfus	342.19	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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	[1067.43; 1140.29]	J/mol×K	[980.91; 1201.88]
Cp,gas	1067.43	J/mol×K	980.91	Joback Calculated Property
Cp,gas	1082.25	J/mol×K	1017.74	Joback Calculated Property
Cp,gas	1095.92	J/mol×K	1054.57	Joback Calculated Property
Cp,gas	1108.49	J/mol×K	1091.40	Joback Calculated Property
Cp,gas	1120.03	J/mol×K	1128.22	Joback Calculated Property
Cp,gas	1130.61	J/mol×K	1165.05	Joback Calculated Property
Cp,gas	1140.29	J/mol×K	1201.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(2-bromobenzoyl)-, dodecyl 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.