Chemical Properties of D-Alanine, N-(2,6-difluoro-3-methylbenzoyl)-, dodecyl ester

InChI

InChI=1S/C23H35F2NO3/c1-4-5-6-7-8-9-10-11-12-13-16-29-23(28)18(3)26-22(27)20-19(24)15-14-17(2)21(20)25/h14-15,18H,4-13,16H2,1-3H3,(H,26,27)

InChI Key

GSGSNNOZHXXEDH-UHFFFAOYSA-N

Formula

C23H35F2NO3

SMILES

CCCCCCCCCCCCOC(=O)C(C)NC(=O)c1c(F)ccc(C)c1F

Molecular Weight¹

411.53

• 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	1.0673		Relay (1.0) Calculated Property
ΔfG°	-439.21	kJ/mol	Joback Calculated Property
ΔfH°gas	-1080.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	60.32	kJ/mol	Joback Calculated Property
ΔvapH°	114.02	kJ/mol	Relay (1.0) Calculated Property
IE	8.72	eV	Relay (1.0) Calculated Property
log10WS	-6.78		Relay (1.0) Calculated Property
logPoct/wat	5.856		Crippen Calculated Property
McVol	333.700	ml/mol	McGowan Calculated Property
Pc	1040.58	kPa	Joback Calculated Property
Inp	[2907.00; 2907.00]
Inp	2907.00		NIST
Inp	2907.00		NIST
Tboil	646.64	K	Relay (1.0) Calculated Property
Tc	883.96	K	Relay (1.0) Calculated Property
Tfus	361.81	K	Relay (1.0) Calculated Property
Vc	1.238	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1102.29; 1179.90]	J/mol×K	[945.69; 1157.80]
Cp,gas	1102.29	J/mol×K	945.69	Joback Calculated Property
Cp,gas	1118.32	J/mol×K	981.04	Joback Calculated Property
Cp,gas	1133.06	J/mol×K	1016.39	Joback Calculated Property
Cp,gas	1146.54	J/mol×K	1051.74	Joback Calculated Property
Cp,gas	1158.81	J/mol×K	1087.09	Joback Calculated Property
Cp,gas	1169.92	J/mol×K	1122.45	Joback Calculated Property
Cp,gas	1179.90	J/mol×K	1157.80	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2,6-difluoro-3-methylbenzoyl)-, dodecyl ester.

Sources

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

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