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

InChI

InChI=1S/C30H47F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-38-29(37)24(2)35-28(36)25-21-20-22-26(27(25)31)30(32,33)34/h20-22,24H,3-19,23H2,1-2H3,(H,35,36)

InChI Key

YZKGZXRFZPRAEQ-UHFFFAOYSA-N

Formula

C30H47F4NO3

SMILES

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

Molecular Weight¹

545.69

• 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	1.3199		Relay (1.0) Calculated Property
ΔfG°	-757.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-1672.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	77.59	kJ/mol	Joback Calculated Property
ΔvapH°	137.86	kJ/mol	Relay (1.0) Calculated Property
IE	9.32	eV	Relay (1.0) Calculated Property
log10WS	-8.85		Relay (1.0) Calculated Property
logPoct/wat	9.158		Crippen Calculated Property
McVol	435.870	ml/mol	McGowan Calculated Property
Pc	682.43	kPa	Joback Calculated Property
Inp	[3361.00; 3361.00]
Inp	3361.00		NIST
Inp	3361.00		NIST
Tboil	703.12	K	Relay (1.0) Calculated Property
Tc	913.98	K	Relay (1.0) Calculated Property
Tfus	366.36	K	Relay (1.0) Calculated Property
Vc	1.619	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1554.75; 1651.99]	J/mol×K	[1096.18; 1376.59]
Cp,gas	1554.75	J/mol×K	1096.18	Joback Calculated Property
Cp,gas	1575.00	J/mol×K	1142.92	Joback Calculated Property
Cp,gas	1593.34	J/mol×K	1189.65	Joback Calculated Property
Cp,gas	1610.00	J/mol×K	1236.39	Joback Calculated Property
Cp,gas	1625.18	J/mol×K	1283.12	Joback Calculated Property
Cp,gas	1639.11	J/mol×K	1329.86	Joback Calculated Property
Cp,gas	1651.99	J/mol×K	1376.59	Joback Calculated Property

Similar Compounds

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

Sources

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

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