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

InChI

InChI=1S/C19H27F2NO3/c1-2-3-4-5-6-7-8-14-25-17(23)12-13-22-19(24)18-15(20)10-9-11-16(18)21/h9-11H,2-8,12-14H2,1H3,(H,22,24)

InChI Key

XMCVARWLUFTEIC-UHFFFAOYSA-N

Formula

C19H27F2NO3

SMILES

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

Molecular Weight¹

355.42

• 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	0.9826		Relay (1.0) Calculated Property
ΔfG°	-460.82	kJ/mol	Joback Calculated Property
ΔfH°gas	-992.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.87	kJ/mol	Joback Calculated Property
ΔvapH°	104.89	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
log10WS	-5.72		Relay (1.0) Calculated Property
logPoct/wat	4.378		Crippen Calculated Property
McVol	277.340	ml/mol	McGowan Calculated Property
Pc	1362.64	kPa	Joback Calculated Property
Inp	[2580.00; 2580.00]
Inp	2580.00		NIST
Inp	2580.00		NIST
Tboil	636.05	K	Relay (1.0) Calculated Property
Tc	859.40	K	Relay (1.0) Calculated Property
Tfus	340.97	K	Relay (1.0) Calculated Property
Vc	1.027	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[862.90; 936.82]	J/mol×K	[849.63; 1046.00]
Cp,gas	862.90	J/mol×K	849.63	Joback Calculated Property
Cp,gas	877.64	J/mol×K	882.36	Joback Calculated Property
Cp,gas	891.38	J/mol×K	915.09	Joback Calculated Property
Cp,gas	904.13	J/mol×K	947.82	Joback Calculated Property
Cp,gas	915.94	J/mol×K	980.55	Joback Calculated Property
Cp,gas	926.83	J/mol×K	1013.27	Joback Calculated Property
Cp,gas	936.82	J/mol×K	1046.00	Joback Calculated Property

Similar Compounds

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

Sources

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

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