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

InChI

InChI=1S/C17H24BrNO3/c1-2-3-4-5-6-12-22-16(20)10-11-19-17(21)14-8-7-9-15(18)13-14/h7-9,13H,2-6,10-12H2,1H3,(H,19,21)

InChI Key

YTWNKSNQMSIDMF-UHFFFAOYSA-N

Formula

C17H24BrNO3

SMILES

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

Molecular Weight¹

370.28

• ω : Acentric Factor.
• 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).
• 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_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
ω	0.9043		Relay (1.0) Calculated Property
ΔfG°	-64.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-589.74	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.21	kJ/mol	Joback Calculated Property
ΔvapH°	106.97	kJ/mol	Relay (1.0) Calculated Property
IE	9.01	eV	Relay (1.0) Calculated Property
log10WS	-5.41		Relay (1.0) Calculated Property
logPoct/wat	4.083		Crippen Calculated Property
McVol	263.120	ml/mol	McGowan Calculated Property
Pc	1821.61	kPa	Joback Calculated Property
Inp	[2679.00; 2679.00]
Inp	2679.00		NIST
Inp	2679.00		NIST
Tboil	653.96	K	Relay (1.0) Calculated Property
Tc	883.18	K	Relay (1.0) Calculated Property
Tfus	316.60	K	Relay (1.0) Calculated Property
Vc	0.942	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[771.72; 838.55]	J/mol×K	[866.51; 1079.95]
Cp,gas	771.72	J/mol×K	866.51	Joback Calculated Property
Cp,gas	785.21	J/mol×K	902.08	Joback Calculated Property
Cp,gas	797.70	J/mol×K	937.66	Joback Calculated Property
Cp,gas	809.23	J/mol×K	973.23	Joback Calculated Property
Cp,gas	819.86	J/mol×K	1008.81	Joback Calculated Property
Cp,gas	829.61	J/mol×K	1044.38	Joback Calculated Property
Cp,gas	838.55	J/mol×K	1079.95	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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