Chemical Properties of D-Alanine, N-(2,4,5-trifluoro-3-methoxybenzoyl)-, heptadecyl ester

InChI

InChI=1S/C28H44F3NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-28(34)21(2)32-27(33)22-20-23(29)25(31)26(35-3)24(22)30/h20-21H,4-19H2,1-3H3,(H,32,33)

InChI Key

AVKYYDOHHNJYRN-UHFFFAOYSA-N

Formula

C28H44F3NO4

SMILES

CCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1cc(F)c(F)c(OC)c1F

Molecular Weight¹

515.65

• 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°	-706.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-1460.34	kJ/mol	Joback Calculated Property
ΔfusH°	77.15	kJ/mol	Joback Calculated Property
ΔvapH°	104.75	kJ/mol	Joback Calculated Property
log10WS	-9.86		Crippen Calculated Property
logPoct/wat	7.645		Crippen Calculated Property
McVol	411.790	ml/mol	McGowan Calculated Property
Pc	747.74	kPa	Joback Calculated Property
Inp	[3368.00; 3368.00]
Inp	3368.00		NIST
Inp	3368.00		NIST
Tboil	1086.76	K	Joback Calculated Property
Tc	1358.92	K	Joback Calculated Property
Tfus	665.57	K	Joback Calculated Property
Vc	1.627	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1446.66; 1513.11]	J/mol×K	[1086.76; 1358.92]
Cp,gas	1446.66	J/mol×K	1086.76	Joback Calculated Property
Cp,gas	1463.68	J/mol×K	1132.12	Joback Calculated Property
Cp,gas	1478.21	J/mol×K	1177.48	Joback Calculated Property
Cp,gas	1490.34	J/mol×K	1222.84	Joback Calculated Property
Cp,gas	1500.15	J/mol×K	1268.20	Joback Calculated Property
Cp,gas	1507.71	J/mol×K	1313.56	Joback Calculated Property
Cp,gas	1513.11	J/mol×K	1358.92	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2,4,5-trifluoro-3-methoxybenzoyl)-, heptadecyl ester.

Sources

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

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