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

InChI

InChI=1S/C21H31F2NO3/c1-4-5-6-7-8-9-10-11-14-27-21(26)16(3)24-20(25)18-17(22)13-12-15(2)19(18)23/h12-13,16H,4-11,14H2,1-3H3,(H,24,25)

InChI Key

IRGOKSLQQTUNAH-UHFFFAOYSA-N

Formula

C21H31F2NO3

SMILES

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

Molecular Weight¹

383.47

• 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	0.9938		Relay (1.0) Calculated Property
ΔfG°	-456.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-1039.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.14	kJ/mol	Joback Calculated Property
ΔvapH°	105.96	kJ/mol	Relay (1.0) Calculated Property
IE	8.66	eV	Relay (1.0) Calculated Property
log10WS	-6.21		Relay (1.0) Calculated Property
logPoct/wat	5.075		Crippen Calculated Property
McVol	305.520	ml/mol	McGowan Calculated Property
Pc	1182.53	kPa	Joback Calculated Property
Inp	[2687.00; 2687.00]
Inp	2687.00		NIST
Inp	2687.00		NIST
Tboil	632.67	K	Relay (1.0) Calculated Property
Tc	868.35	K	Relay (1.0) Calculated Property
Tfus	358.83	K	Relay (1.0) Calculated Property
Vc	1.129	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[981.15; 1056.76]	J/mol×K	[899.93; 1103.48]
Cp,gas	981.15	J/mol×K	899.93	Joback Calculated Property
Cp,gas	996.51	J/mol×K	933.85	Joback Calculated Property
Cp,gas	1010.73	J/mol×K	967.78	Joback Calculated Property
Cp,gas	1023.83	J/mol×K	1001.70	Joback Calculated Property
Cp,gas	1035.85	J/mol×K	1035.63	Joback Calculated Property
Cp,gas	1046.82	J/mol×K	1069.55	Joback Calculated Property
Cp,gas	1056.76	J/mol×K	1103.48	Joback Calculated Property

Similar Compounds

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

Sources

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

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