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

InChI

InChI=1S/C21H27F6NO3/c1-3-4-5-6-7-8-9-12-31-19(30)14(2)28-18(29)16-13-15(20(22,23)24)10-11-17(16)21(25,26)27/h10-11,13-14H,3-9,12H2,1-2H3,(H,28,29)

InChI Key

BNFUMRVSGIUGBI-UHFFFAOYSA-N

Formula

C21H27F6NO3

SMILES

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

Molecular Weight¹

455.43

• 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°	-1219.98	kJ/mol	Joback Calculated Property
ΔfH°gas	-1766.53	kJ/mol	Joback Calculated Property
ΔfusH°	53.02	kJ/mol	Joback Calculated Property
ΔvapH°	80.40	kJ/mol	Joback Calculated Property
log10WS	-7.60		Crippen Calculated Property
logPoct/wat	6.136		Crippen Calculated Property
McVol	312.600	ml/mol	McGowan Calculated Property
Pc	1085.63	kPa	Joback Calculated Property
Inp	[2218.00; 2218.00]
Inp	2218.00		NIST
Inp	2218.00		NIST
Tboil	885.57	K	Joback Calculated Property
Tc	1084.57	K	Joback Calculated Property
Tfus	546.02	K	Joback Calculated Property
Vc	1.248	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1011.93; 1084.64]	J/mol×K	[885.57; 1084.57]
Cp,gas	1011.93	J/mol×K	885.57	Joback Calculated Property
Cp,gas	1026.31	J/mol×K	918.74	Joback Calculated Property
Cp,gas	1039.68	J/mol×K	951.90	Joback Calculated Property
Cp,gas	1052.14	J/mol×K	985.07	Joback Calculated Property
Cp,gas	1063.73	J/mol×K	1018.23	Joback Calculated Property
Cp,gas	1074.54	J/mol×K	1051.40	Joback Calculated Property
Cp,gas	1084.64	J/mol×K	1084.57	Joback Calculated Property

Similar Compounds

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

Sources

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

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