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

• 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	1.1396		Relay (1.0) Calculated Property
ΔfG°	-422.37	kJ/mol	Joback Calculated Property
ΔfH°gas	-1122.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	65.50	kJ/mol	Joback Calculated Property
ΔvapH°	121.96	kJ/mol	Relay (1.0) Calculated Property
IE	8.78	eV	Relay (1.0) Calculated Property
log10WS	-7.32		Relay (1.0) 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	660.36	K	Relay (1.0) Calculated Property
Tc	898.84	K	Relay (1.0) Calculated Property
Tfus	365.19	K	Relay (1.0) Calculated Property
Vc	1.346	m3/kmol	Relay (1.0) 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

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.