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

InChI

InChI=1S/C26H41F2NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-32-26(31)21(3)29-25(30)23-22(27)18-17-20(2)24(23)28/h17-18,21H,4-16,19H2,1-3H3,(H,29,30)

InChI Key

FFVOYKANDKNBHJ-UHFFFAOYSA-N

Formula

C26H41F2NO3

SMILES

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

Molecular Weight¹

453.61

• 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	1.1755		Relay (1.0) Calculated Property
ΔfG°	-413.95	kJ/mol	Joback Calculated Property
ΔfH°gas	-1143.19	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	68.09	kJ/mol	Joback Calculated Property
ΔvapH°	125.91	kJ/mol	Relay (1.0) Calculated Property
IE	8.82	eV	Relay (1.0) Calculated Property
log10WS	-7.60		Relay (1.0) Calculated Property
logPoct/wat	7.026		Crippen Calculated Property
McVol	375.970	ml/mol	McGowan Calculated Property
Pc	871.19	kPa	Joback Calculated Property
Inp	[3202.00; 3202.00]
Inp	3202.00		NIST
Inp	3202.00		NIST
Tboil	667.14	K	Relay (1.0) Calculated Property
Tc	905.94	K	Relay (1.0) Calculated Property
Tfus	366.99	K	Relay (1.0) Calculated Property
Vc	1.400	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1287.93; 1368.54]	J/mol×K	[1014.33; 1247.12]
Cp,gas	1287.93	J/mol×K	1014.33	Joback Calculated Property
Cp,gas	1305.15	J/mol×K	1053.13	Joback Calculated Property
Cp,gas	1320.77	J/mol×K	1091.93	Joback Calculated Property
Cp,gas	1334.84	J/mol×K	1130.73	Joback Calculated Property
Cp,gas	1347.45	J/mol×K	1169.52	Joback Calculated Property
Cp,gas	1358.66	J/mol×K	1208.32	Joback Calculated Property
Cp,gas	1368.54	J/mol×K	1247.12	Joback Calculated Property

Similar Compounds

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

Sources

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

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