Chemical Properties of D-Alanine, N-(2-fluoro-6-trifluoromethylbenzoyl)-, heptadecyl ester

InChI

InChI=1S/C28H43F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-36-27(35)22(2)33-26(34)25-23(28(30,31)32)19-18-20-24(25)29/h18-20,22H,3-17,21H2,1-2H3,(H,33,34)

InChI Key

OTEJDALKQDUQRB-UHFFFAOYSA-N

Formula

C28H43F4NO3

SMILES

CCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1c(F)cccc1C(F)(F)F

Molecular Weight¹

517.64

• 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°	-774.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-1510.04	kJ/mol	Joback Calculated Property
ΔfusH°	72.41	kJ/mol	Joback Calculated Property
ΔvapH°	98.91	kJ/mol	Joback Calculated Property
log10WS	-10.18		Crippen Calculated Property
logPoct/wat	8.377		Crippen Calculated Property
McVol	407.690	ml/mol	McGowan Calculated Property
Pc	756.40	kPa	Joback Calculated Property
Inp	[3222.00; 3222.00]
Inp	3222.00		NIST
Inp	3222.00		NIST
Tboil	1050.42	K	Joback Calculated Property
Tc	1303.74	K	Joback Calculated Property
Tfus	621.31	K	Joback Calculated Property
Vc	1.615	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1427.57; 1517.76]	J/mol×K	[1050.42; 1303.74]
Cp,gas	1427.57	J/mol×K	1050.42	Joback Calculated Property
Cp,gas	1446.20	J/mol×K	1092.64	Joback Calculated Property
Cp,gas	1463.18	J/mol×K	1134.86	Joback Calculated Property
Cp,gas	1478.69	J/mol×K	1177.08	Joback Calculated Property
Cp,gas	1492.85	J/mol×K	1219.30	Joback Calculated Property
Cp,gas	1505.83	J/mol×K	1261.52	Joback Calculated Property
Cp,gas	1517.76	J/mol×K	1303.74	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2-fluoro-6-trifluoromethylbenzoyl)-, heptadecyl ester.

Sources

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

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