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

InChI

InChI=1S/C22H29F6NO3/c1-3-4-5-6-7-8-9-10-13-32-20(31)15(2)29-19(30)17-14-16(21(23,24)25)11-12-18(17)22(26,27)28/h11-12,14-15H,3-10,13H2,1-2H3,(H,29,30)

InChI Key

SYDKYAMEEMVKRS-UHFFFAOYSA-N

Formula

C22H29F6NO3

SMILES

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

Molecular Weight¹

469.46

• 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	1.0355		Relay (1.0) Calculated Property
ΔfG°	-1211.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-1955.18	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.61	kJ/mol	Joback Calculated Property
ΔvapH°	105.09	kJ/mol	Relay (1.0) Calculated Property
IE	9.08	eV	Relay (1.0) Calculated Property
log10WS	-7.17		Relay (1.0) Calculated Property
logPoct/wat	6.526		Crippen Calculated Property
McVol	326.690	ml/mol	McGowan Calculated Property
Pc	1020.08	kPa	Joback Calculated Property
Inp	[2310.00; 2310.00]
Inp	2310.00		NIST
Inp	2310.00		NIST
Tboil	633.38	K	Relay (1.0) Calculated Property
Tc	863.79	K	Relay (1.0) Calculated Property
Tfus	379.19	K	Relay (1.0) Calculated Property
Vc	1.220	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1071.38; 1146.40]	J/mol×K	[908.45; 1112.20]
Cp,gas	1071.38	J/mol×K	908.45	Joback Calculated Property
Cp,gas	1086.22	J/mol×K	942.41	Joback Calculated Property
Cp,gas	1100.02	J/mol×K	976.37	Joback Calculated Property
Cp,gas	1112.86	J/mol×K	1010.33	Joback Calculated Property
Cp,gas	1124.81	J/mol×K	1044.29	Joback Calculated Property
Cp,gas	1135.96	J/mol×K	1078.24	Joback Calculated Property
Cp,gas	1146.40	J/mol×K	1112.20	Joback Calculated Property

Similar Compounds

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

Sources

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

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