Chemical Properties of «beta»-Alanine, N-(2,6-difluorobenzoyl)-, heptyl ester

InChI

InChI=1S/C17H23F2NO3/c1-2-3-4-5-6-12-23-15(21)10-11-20-17(22)16-13(18)8-7-9-14(16)19/h7-9H,2-6,10-12H2,1H3,(H,20,22)

InChI Key

IUFCJLORSONGBC-UHFFFAOYSA-N

Formula

C17H23F2NO3

SMILES

CCCCCCCOC(=O)CCNC(=O)c1c(F)cccc1F

Molecular Weight¹

327.37

• 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	0.9077		Relay (1.0) Calculated Property
ΔfG°	-477.66	kJ/mol	Joback Calculated Property
ΔfH°gas	-954.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.69	kJ/mol	Joback Calculated Property
ΔvapH°	97.18	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
log10WS	-5.07		Relay (1.0) Calculated Property
logPoct/wat	3.598		Crippen Calculated Property
McVol	249.160	ml/mol	McGowan Calculated Property
Pc	1578.46	kPa	Joback Calculated Property
Inp	[2376.00; 2376.00]
Inp	2376.00		NIST
Inp	2376.00		NIST
Tboil	621.47	K	Relay (1.0) Calculated Property
Tc	842.44	K	Relay (1.0) Calculated Property
Tfus	335.78	K	Relay (1.0) Calculated Property
Vc	0.918	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[747.56; 818.67]	J/mol×K	[803.87; 997.68]
Cp,gas	747.56	J/mol×K	803.87	Joback Calculated Property
Cp,gas	761.64	J/mol×K	836.17	Joback Calculated Property
Cp,gas	774.79	J/mol×K	868.47	Joback Calculated Property
Cp,gas	787.05	J/mol×K	900.78	Joback Calculated Property
Cp,gas	798.43	J/mol×K	933.08	Joback Calculated Property
Cp,gas	808.97	J/mol×K	965.38	Joback Calculated Property
Cp,gas	818.67	J/mol×K	997.68	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(2,6-difluorobenzoyl)-, heptyl ester.

Sources

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

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