Chemical Properties of D-Alanine, N-(4-fluoro-2-trifluoromethylbenzoyl)-, hexadecyl ester

InChI

InChI=1S/C27H41F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-35-26(34)21(2)32-25(33)23-18-17-22(28)20-24(23)27(29,30)31/h17-18,20-21H,3-16,19H2,1-2H3,(H,32,33)

InChI Key

VROOCNZQRVGFHU-UHFFFAOYSA-N

Formula

C27H41F4NO3

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccc(F)cc1C(F)(F)F

Molecular Weight¹

503.61

• 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	1.2138		Relay (1.0) Calculated Property
ΔfG°	-782.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-1625.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	69.82	kJ/mol	Joback Calculated Property
ΔvapH°	127.12	kJ/mol	Relay (1.0) Calculated Property
IE	9.23	eV	Relay (1.0) Calculated Property
log10WS	-8.11		Relay (1.0) Calculated Property
logPoct/wat	7.987		Crippen Calculated Property
McVol	393.600	ml/mol	McGowan Calculated Property
Pc	797.98	kPa	Joback Calculated Property
Inp	[3041.00; 3041.00]
Inp	3041.00		NIST
Inp	3041.00		NIST
Tboil	680.27	K	Relay (1.0) Calculated Property
Tc	893.26	K	Relay (1.0) Calculated Property
Tfus	364.99	K	Relay (1.0) Calculated Property
Vc	1.459	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1364.57; 1451.83]	J/mol×K	[1027.54; 1269.63]
Cp,gas	1364.57	J/mol×K	1027.54	Joback Calculated Property
Cp,gas	1382.49	J/mol×K	1067.89	Joback Calculated Property
Cp,gas	1398.90	J/mol×K	1108.24	Joback Calculated Property
Cp,gas	1413.91	J/mol×K	1148.58	Joback Calculated Property
Cp,gas	1427.65	J/mol×K	1188.93	Joback Calculated Property
Cp,gas	1440.25	J/mol×K	1229.28	Joback Calculated Property
Cp,gas	1451.83	J/mol×K	1269.63	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(4-fluoro-2-trifluoromethylbenzoyl)-, hexadecyl ester.

Sources

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

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