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

InChI

InChI=1S/C27H42F3NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-27(33)20(2)31-26(32)21-19-22(28)24(30)25(34-3)23(21)29/h19-20H,4-18H2,1-3H3,(H,31,32)

InChI Key

GCJWMYNKRPAOSG-UHFFFAOYSA-N

Formula

C27H42F3NO4

SMILES

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

Molecular Weight¹

501.62

• 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°	-714.97	kJ/mol	Joback Calculated Property
ΔfH°gas	-1439.70	kJ/mol	Joback Calculated Property
ΔfusH°	74.56	kJ/mol	Joback Calculated Property
ΔvapH°	102.53	kJ/mol	Joback Calculated Property
log10WS	-9.44		Crippen Calculated Property
logPoct/wat	7.255		Crippen Calculated Property
McVol	397.700	ml/mol	McGowan Calculated Property
Pc	788.60	kPa	Joback Calculated Property
Inp	[3266.00; 3266.00]
Inp	3266.00		NIST
Inp	3266.00		NIST
Tboil	1063.88	K	Joback Calculated Property
Tc	1322.73	K	Joback Calculated Property
Tfus	654.30	K	Joback Calculated Property
Vc	1.571	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1384.18; 1451.86]	J/mol×K	[1063.88; 1322.73]
Cp,gas	1384.18	J/mol×K	1063.88	Joback Calculated Property
Cp,gas	1400.84	J/mol×K	1107.02	Joback Calculated Property
Cp,gas	1415.26	J/mol×K	1150.16	Joback Calculated Property
Cp,gas	1427.50	J/mol×K	1193.30	Joback Calculated Property
Cp,gas	1437.64	J/mol×K	1236.45	Joback Calculated Property
Cp,gas	1445.74	J/mol×K	1279.59	Joback Calculated Property
Cp,gas	1451.86	J/mol×K	1322.73	Joback Calculated Property

Similar Compounds

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

Sources

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

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