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

InChI

InChI=1S/C24H37F2NO3/c1-4-5-6-7-8-9-10-11-12-13-14-17-30-24(29)19(3)27-23(28)21-20(25)16-15-18(2)22(21)26/h15-16,19H,4-14,17H2,1-3H3,(H,27,28)

InChI Key

VDJDYVZUNYWMEF-UHFFFAOYSA-N

Formula

C24H37F2NO3

SMILES

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

Molecular Weight¹

425.55

• 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	1.1036		Relay (1.0) Calculated Property
ΔfG°	-430.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-1101.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	62.91	kJ/mol	Joback Calculated Property
ΔvapH°	118.00	kJ/mol	Relay (1.0) Calculated Property
IE	8.75	eV	Relay (1.0) Calculated Property
log10WS	-7.05		Relay (1.0) Calculated Property
logPoct/wat	6.246		Crippen Calculated Property
McVol	347.790	ml/mol	McGowan Calculated Property
Pc	979.01	kPa	Joback Calculated Property
Inp	[2996.00; 2996.00]
Inp	2996.00		NIST
Inp	2996.00		NIST
Tboil	653.56	K	Relay (1.0) Calculated Property
Tc	891.52	K	Relay (1.0) Calculated Property
Tfus	363.33	K	Relay (1.0) Calculated Property
Vc	1.292	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1163.70; 1242.30]	J/mol×K	[968.57; 1186.45]
Cp,gas	1163.70	J/mol×K	968.57	Joback Calculated Property
Cp,gas	1180.10	J/mol×K	1004.88	Joback Calculated Property
Cp,gas	1195.11	J/mol×K	1041.20	Joback Calculated Property
Cp,gas	1208.78	J/mol×K	1077.51	Joback Calculated Property
Cp,gas	1221.17	J/mol×K	1113.82	Joback Calculated Property
Cp,gas	1232.33	J/mol×K	1150.14	Joback Calculated Property
Cp,gas	1242.30	J/mol×K	1186.45	Joback Calculated Property

Similar Compounds

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

Sources

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

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