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

InChI

InChI=1S/C16H22BrNO3/c1-12(2)5-4-10-21-15(19)8-9-18-16(20)13-6-3-7-14(17)11-13/h3,6-7,11-12H,4-5,8-10H2,1-2H3,(H,18,20)

InChI Key

PRJZDHKKNFEHLG-UHFFFAOYSA-N

Formula

C16H22BrNO3

SMILES

CC(C)CCCOC(=O)CCNC(=O)c1cccc(Br)c1

Molecular Weight¹

356.25

• 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).
• 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
ΔfG°	-74.95	kJ/mol	Joback Calculated Property
ΔfH°gas	-431.37	kJ/mol	Joback Calculated Property
ΔfusH°	42.09	kJ/mol	Joback Calculated Property
ΔvapH°	82.53	kJ/mol	Joback Calculated Property
log10WS	-4.95		Crippen Calculated Property
logPoct/wat	3.548		Crippen Calculated Property
McVol	249.030	ml/mol	McGowan Calculated Property
Pc	1994.77	kPa	Joback Calculated Property
Inp	[2529.00; 2529.00]
Inp	2529.00		NIST
Inp	2529.00		NIST
Tboil	843.19	K	Joback Calculated Property
Tc	1060.12	K	Joback Calculated Property
Tfus	528.57	K	Joback Calculated Property
Vc	0.945	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[715.40; 781.23]	J/mol×K	[843.19; 1060.12]
Cp,gas	715.40	J/mol×K	843.19	Joback Calculated Property
Cp,gas	728.76	J/mol×K	879.34	Joback Calculated Property
Cp,gas	741.10	J/mol×K	915.50	Joback Calculated Property
Cp,gas	752.48	J/mol×K	951.65	Joback Calculated Property
Cp,gas	762.93	J/mol×K	987.81	Joback Calculated Property
Cp,gas	772.50	J/mol×K	1023.96	Joback Calculated Property
Cp,gas	781.23	J/mol×K	1060.12	Joback Calculated Property

Similar Compounds

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

Sources

• 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.