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

InChI

InChI=1S/C25H39F2NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-31-25(30)20(3)28-24(29)22-21(26)17-16-19(2)23(22)27/h16-17,20H,4-15,18H2,1-3H3,(H,28,29)

InChI Key

DVUCLMCSYZFBOY-UHFFFAOYSA-N

Formula

C25H39F2NO3

SMILES

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

Molecular Weight¹

439.58

• 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°	-422.37	kJ/mol	Joback Calculated Property
ΔfH°gas	-1058.62	kJ/mol	Joback Calculated Property
ΔfusH°	65.50	kJ/mol	Joback Calculated Property
ΔvapH°	95.82	kJ/mol	Joback Calculated Property
log10WS	-8.63		Crippen Calculated Property
logPoct/wat	6.636		Crippen Calculated Property
McVol	361.880	ml/mol	McGowan Calculated Property
Pc	922.74	kPa	Joback Calculated Property
Inp	[3097.00; 3097.00]
Inp	3097.00		NIST
Inp	3097.00		NIST
Tboil	991.45	K	Joback Calculated Property
Tc	1216.20	K	Joback Calculated Property
Tfus	596.42	K	Joback Calculated Property
Vc	1.423	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1225.60; 1305.20]	J/mol×K	[991.45; 1216.20]
Cp,gas	1225.60	J/mol×K	991.45	Joback Calculated Property
Cp,gas	1242.39	J/mol×K	1028.91	Joback Calculated Property
Cp,gas	1257.69	J/mol×K	1066.37	Joback Calculated Property
Cp,gas	1271.56	J/mol×K	1103.82	Joback Calculated Property
Cp,gas	1284.07	J/mol×K	1141.28	Joback Calculated Property
Cp,gas	1295.26	J/mol×K	1178.74	Joback Calculated Property
Cp,gas	1305.20	J/mol×K	1216.20	Joback Calculated Property

Similar Compounds

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

Sources

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

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