Chemical Properties of D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, hexadecyl ester

InChI

InChI=1S/C28H41F6NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-38-26(37)21(2)35-25(36)23-20-22(27(29,30)31)17-18-24(23)28(32,33)34/h17-18,20-21H,3-16,19H2,1-2H3,(H,35,36)

InChI Key

BGVSPAAJYNOHJI-UHFFFAOYSA-N

Formula

C28H41F6NO3

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F

Molecular Weight¹

553.62

• 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	1.2581		Relay (1.0) Calculated Property
ΔfG°	-1161.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-2071.94	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	71.15	kJ/mol	Joback Calculated Property
ΔvapH°	129.21	kJ/mol	Relay (1.0) Calculated Property
IE	9.28	eV	Relay (1.0) Calculated Property
log10WS	-8.78		Relay (1.0) Calculated Property
logPoct/wat	8.867		Crippen Calculated Property
McVol	411.230	ml/mol	McGowan Calculated Property
Pc	727.70	kPa	Joback Calculated Property
Inp	[2864.00; 2864.00]
Inp	2864.00		NIST
Inp	2864.00		NIST
Tboil	681.74	K	Relay (1.0) Calculated Property
Tc	910.26	K	Relay (1.0) Calculated Property
Tfus	385.55	K	Relay (1.0) Calculated Property
Vc	1.541	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1440.63; 1535.93]	J/mol×K	[1045.73; 1301.49]
Cp,gas	1440.63	J/mol×K	1045.73	Joback Calculated Property
Cp,gas	1459.47	J/mol×K	1088.36	Joback Calculated Property
Cp,gas	1476.88	J/mol×K	1130.98	Joback Calculated Property
Cp,gas	1493.03	J/mol×K	1173.61	Joback Calculated Property
Cp,gas	1508.13	J/mol×K	1216.23	Joback Calculated Property
Cp,gas	1522.37	J/mol×K	1258.86	Joback Calculated Property
Cp,gas	1535.93	J/mol×K	1301.49	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, hexadecyl ester.

Sources

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

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