Chemical Properties of D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, tridecyl ester

InChI

InChI=1S/C24H35F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-16-32-23(31)18(2)29-22(30)20-17-19(24(26,27)28)14-15-21(20)25/h14-15,17-18H,3-13,16H2,1-2H3,(H,29,30)

InChI Key

XIIXKHBSNJPQTD-UHFFFAOYSA-N

Formula

C24H35F4NO3

SMILES

CCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1F

Molecular Weight¹

461.53

• 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	1.1027		Relay (1.0) Calculated Property
ΔfG°	-807.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-1574.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	62.05	kJ/mol	Joback Calculated Property
ΔvapH°	115.30	kJ/mol	Relay (1.0) Calculated Property
IE	9.17	eV	Relay (1.0) Calculated Property
log10WS	-7.32		Relay (1.0) Calculated Property
logPoct/wat	6.817		Crippen Calculated Property
McVol	351.330	ml/mol	McGowan Calculated Property
Pc	945.58	kPa	Joback Calculated Property
Inp	[2729.00; 2729.00]
Inp	2729.00		NIST
Inp	2729.00		NIST
Tboil	655.86	K	Relay (1.0) Calculated Property
Tc	876.43	K	Relay (1.0) Calculated Property
Tfus	372.68	K	Relay (1.0) Calculated Property
Vc	1.299	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1178.25; 1258.37]	J/mol×K	[958.90; 1175.24]
Cp,gas	1178.25	J/mol×K	958.90	Joback Calculated Property
Cp,gas	1194.46	J/mol×K	994.96	Joback Calculated Property
Cp,gas	1209.41	J/mol×K	1031.01	Joback Calculated Property
Cp,gas	1223.21	J/mol×K	1067.07	Joback Calculated Property
Cp,gas	1235.91	J/mol×K	1103.13	Joback Calculated Property
Cp,gas	1247.60	J/mol×K	1139.18	Joback Calculated Property
Cp,gas	1258.37	J/mol×K	1175.24	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, tridecyl ester.

Sources

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

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