Chemical Properties of D-Alanine, N-(3-fluoro-4-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)19-14-15-20(21(25)17-19)24(26,27)28/h14-15,17-18H,3-13,16H2,1-2H3,(H,29,30)

InChI Key

JCRQFHBQZWGTRD-UHFFFAOYSA-N

Formula

C24H35F4NO3

SMILES

CCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccc(C(F)(F)F)c(F)c1

Molecular Weight¹

461.53

• 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).
• 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
ΔfG°	-807.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-1427.48	kJ/mol	Joback Calculated Property
ΔfusH°	62.05	kJ/mol	Joback Calculated Property
ΔvapH°	90.00	kJ/mol	Joback Calculated Property
log10WS	-8.50		Crippen 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	[2733.00; 2733.00]
Inp	2733.00		NIST
Inp	2733.00		NIST
Tboil	958.90	K	Joback Calculated Property
Tc	1175.24	K	Joback Calculated Property
Tfus	576.23	K	Joback Calculated Property
Vc	1.391	m3/kmol	Joback 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-(3-fluoro-4-trifluoromethylbenzoyl)-, tridecyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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