Chemical Properties of D-Alanine, N-(2-fluoro-6-trifluoromethylbenzoyl)-, dodecyl ester

InChI

InChI=1S/C23H33F4NO3/c1-3-4-5-6-7-8-9-10-11-12-16-31-22(30)17(2)28-21(29)20-18(23(25,26)27)14-13-15-19(20)24/h13-15,17H,3-12,16H2,1-2H3,(H,28,29)

InChI Key

FBRQBGHRSPPPPO-UHFFFAOYSA-N

Formula

C23H33F4NO3

SMILES

CCCCCCCCCCCCOC(=O)C(C)NC(=O)c1c(F)cccc1C(F)(F)F

Molecular Weight¹

447.51

• 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°	-816.36	kJ/mol	Joback Calculated Property
ΔfH°gas	-1406.84	kJ/mol	Joback Calculated Property
ΔfusH°	59.46	kJ/mol	Joback Calculated Property
ΔvapH°	87.78	kJ/mol	Joback Calculated Property
log10WS	-8.09		Crippen Calculated Property
logPoct/wat	6.427		Crippen Calculated Property
McVol	337.240	ml/mol	McGowan Calculated Property
Pc	1003.98	kPa	Joback Calculated Property
Inp	[2707.00; 2707.00]
Inp	2707.00		NIST
Inp	2707.00		NIST
Tboil	936.02	K	Joback Calculated Property
Tc	1146.12	K	Joback Calculated Property
Tfus	564.96	K	Joback Calculated Property
Vc	1.335	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1117.18; 1195.31]	J/mol×K	[936.02; 1146.12]
Cp,gas	1117.18	J/mol×K	936.02	Joback Calculated Property
Cp,gas	1132.91	J/mol×K	971.04	Joback Calculated Property
Cp,gas	1147.47	J/mol×K	1006.05	Joback Calculated Property
Cp,gas	1160.92	J/mol×K	1041.07	Joback Calculated Property
Cp,gas	1173.33	J/mol×K	1076.09	Joback Calculated Property
Cp,gas	1184.77	J/mol×K	1111.10	Joback Calculated Property
Cp,gas	1195.31	J/mol×K	1146.12	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2-fluoro-6-trifluoromethylbenzoyl)-, dodecyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.