Chemical Properties of D-Alanine, N-(3,4-difluorobenzoyl)-, dodecyl ester

InChI

InChI=1S/C22H33F2NO3/c1-3-4-5-6-7-8-9-10-11-12-15-28-22(27)17(2)25-21(26)18-13-14-19(23)20(24)16-18/h13-14,16-17H,3-12,15H2,1-2H3,(H,25,26)

InChI Key

DAEROLPNHMIWIR-UHFFFAOYSA-N

Formula

C22H33F2NO3

SMILES

CCCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccc(F)c(F)c1

Molecular Weight¹

397.50

• 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°	-438.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-985.23	kJ/mol	Joback Calculated Property
ΔfusH°	58.12	kJ/mol	Joback Calculated Property
ΔvapH°	88.48	kJ/mol	Joback Calculated Property
log10WS	-7.31		Crippen Calculated Property
logPoct/wat	5.547		Crippen Calculated Property
McVol	319.610	ml/mol	McGowan Calculated Property
Pc	1119.30	kPa	Joback Calculated Property
Inp	[2730.00; 2730.00]
Inp	2730.00		NIST
Inp	2730.00		NIST
Tboil	917.83	K	Joback Calculated Property
Tc	1124.13	K	Joback Calculated Property
Tfus	550.09	K	Joback Calculated Property
Vc	1.254	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1042.13; 1119.60]	J/mol×K	[917.83; 1124.13]
Cp,gas	1042.13	J/mol×K	917.83	Joback Calculated Property
Cp,gas	1057.90	J/mol×K	952.21	Joback Calculated Property
Cp,gas	1072.47	J/mol×K	986.60	Joback Calculated Property
Cp,gas	1085.88	J/mol×K	1020.98	Joback Calculated Property
Cp,gas	1098.18	J/mol×K	1055.36	Joback Calculated Property
Cp,gas	1109.40	J/mol×K	1089.74	Joback Calculated Property
Cp,gas	1119.60	J/mol×K	1124.13	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(3,4-difluorobenzoyl)-, dodecyl ester.

Sources

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

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