Chemical Properties of .beta.-Alanine, N-(2-bromobenzoyl)-, octyl ester

InChI

InChI=1S/C18H26BrNO3/c1-2-3-4-5-6-9-14-23-17(21)12-13-20-18(22)15-10-7-8-11-16(15)19/h7-8,10-11H,2-6,9,12-14H2,1H3,(H,20,22)

InChI Key

FPPGAIQWPXUUIG-UHFFFAOYSA-N

Formula

C18H26BrNO3

SMILES

CCCCCCCCOC(=O)CCNC(=O)c1ccccc1Br

Molecular Weight¹

384.31

• 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	-612.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.80	kJ/mol	Joback Calculated Property
ΔvapH°	107.97	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.49		Relay (1.0) Calculated Property
logPoct/wat	4.473		Crippen Calculated Property
McVol	277.210	ml/mol	McGowan Calculated Property
Pc	1681.03	kPa	Joback Calculated Property
Inp	[2764.00; 2764.00]
Inp	2764.00		NIST
Inp	2764.00		NIST
Tboil	660.20	K	Relay (1.0) Calculated Property
Tfus	335.65	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	[829.43; 897.52]	J/mol×K	[889.39; 1102.72]
Cp,gas	829.43	J/mol×K	889.39	Joback Calculated Property
Cp,gas	843.18	J/mol×K	924.94	Joback Calculated Property
Cp,gas	855.90	J/mol×K	960.50	Joback Calculated Property
Cp,gas	867.65	J/mol×K	996.05	Joback Calculated Property
Cp,gas	878.47	J/mol×K	1031.61	Joback Calculated Property
Cp,gas	888.41	J/mol×K	1067.16	Joback Calculated Property
Cp,gas	897.52	J/mol×K	1102.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to .beta.-Alanine, N-(2-bromobenzoyl)-, octyl 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.