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

InChI

InChI=1S/C18H25F2NO3/c1-2-3-4-5-6-7-13-24-16(22)11-12-21-18(23)17-14(19)9-8-10-15(17)20/h8-10H,2-7,11-13H2,1H3,(H,21,23)

InChI Key

JQLJFGCQCPMRSE-UHFFFAOYSA-N

Formula

C18H25F2NO3

SMILES

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

Molecular Weight¹

341.39

• 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	0.9457		Relay (1.0) Calculated Property
ΔfG°	-469.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-973.25	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.28	kJ/mol	Joback Calculated Property
ΔvapH°	100.70	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
log10WS	-5.40		Relay (1.0) Calculated Property
logPoct/wat	3.988		Crippen Calculated Property
McVol	263.250	ml/mol	McGowan Calculated Property
Pc	1464.61	kPa	Joback Calculated Property
Inp	[2478.00; 2478.00]
Inp	2478.00		NIST
Inp	2478.00		NIST
Tboil	628.86	K	Relay (1.0) Calculated Property
Tc	851.19	K	Relay (1.0) Calculated Property
Tfus	338.27	K	Relay (1.0) Calculated Property
Vc	0.973	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[804.80; 877.36]	J/mol×K	[826.75; 1021.49]
Cp,gas	804.80	J/mol×K	826.75	Joback Calculated Property
Cp,gas	819.22	J/mol×K	859.21	Joback Calculated Property
Cp,gas	832.67	J/mol×K	891.66	Joback Calculated Property
Cp,gas	845.18	J/mol×K	924.12	Joback Calculated Property
Cp,gas	856.78	J/mol×K	956.58	Joback Calculated Property
Cp,gas	867.50	J/mol×K	989.03	Joback Calculated Property
Cp,gas	877.36	J/mol×K	1021.49	Joback Calculated Property

Similar Compounds

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

Sources

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

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