Chemical Properties of D-Alanine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, octadecyl ester

InChI

InChI=1S/C29H45F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-37-28(36)23(2)34-27(35)24-20-19-21-25(26(24)30)29(31,32)33/h19-21,23H,3-18,22H2,1-2H3,(H,34,35)

InChI Key

WBFUZMLEGKGRQK-UHFFFAOYSA-N

Formula

C29H45F4NO3

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1cccc(C(F)(F)F)c1F

Molecular Weight¹

531.67

• 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	1.2841		Relay (1.0) Calculated Property
ΔfG°	-765.84	kJ/mol	Joback Calculated Property
ΔfH°gas	-1653.24	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	75.00	kJ/mol	Joback Calculated Property
ΔvapH°	133.97	kJ/mol	Relay (1.0) Calculated Property
IE	9.29	eV	Relay (1.0) Calculated Property
log10WS	-8.58		Relay (1.0) Calculated Property
logPoct/wat	8.768		Crippen Calculated Property
McVol	421.780	ml/mol	McGowan Calculated Property
Pc	717.99	kPa	Joback Calculated Property
Inp	[3264.00; 3264.00]
Inp	3264.00		NIST
Inp	3264.00		NIST
Tboil	696.24	K	Relay (1.0) Calculated Property
Tc	907.02	K	Relay (1.0) Calculated Property
Tfus	364.74	K	Relay (1.0) Calculated Property
Vc	1.565	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1490.98; 1584.47]	J/mol×K	[1073.30; 1339.36]
Cp,gas	1490.98	J/mol×K	1073.30	Joback Calculated Property
Cp,gas	1510.37	J/mol×K	1117.64	Joback Calculated Property
Cp,gas	1528.00	J/mol×K	1161.99	Joback Calculated Property
Cp,gas	1544.05	J/mol×K	1206.33	Joback Calculated Property
Cp,gas	1558.69	J/mol×K	1250.67	Joback Calculated Property
Cp,gas	1572.10	J/mol×K	1295.01	Joback Calculated Property
Cp,gas	1584.47	J/mol×K	1339.36	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, octadecyl ester.

Sources

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

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