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

InChI

InChI=1S/C17H23F2NO3/c1-10(2)6-5-9-23-17(22)12(4)20-16(21)14-13(18)8-7-11(3)15(14)19/h7-8,10,12H,5-6,9H2,1-4H3,(H,20,21)

InChI Key

MZMXUHSJHZMWKP-UHFFFAOYSA-N

Formula

C17H23F2NO3

SMILES

Cc1ccc(F)c(C(=O)NC(C)C(=O)OCCCC(C)C)c1F

Molecular Weight¹

327.37

• 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	0.7982		Relay (1.0) Calculated Property
ΔfG°	-492.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-982.73	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.26	kJ/mol	Joback Calculated Property
ΔvapH°	89.01	kJ/mol	Relay (1.0) Calculated Property
IE	8.68	eV	Relay (1.0) Calculated Property
log10WS	-4.85		Relay (1.0) Calculated Property
logPoct/wat	3.371		Crippen Calculated Property
McVol	249.160	ml/mol	McGowan Calculated Property
Pc	1579.71	kPa	Joback Calculated Property
Inp	[2239.00; 2239.00]
Inp	2239.00		NIST
Inp	2239.00		NIST
Tboil	602.74	K	Relay (1.0) Calculated Property
Tc	831.75	K	Relay (1.0) Calculated Property
Tfus	358.74	K	Relay (1.0) Calculated Property
Vc	0.901	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[747.77; 819.19]	J/mol×K	[807.97; 1006.49]
Cp,gas	747.77	J/mol×K	807.97	Joback Calculated Property
Cp,gas	762.04	J/mol×K	841.06	Joback Calculated Property
Cp,gas	775.33	J/mol×K	874.14	Joback Calculated Property
Cp,gas	787.68	J/mol×K	907.23	Joback Calculated Property
Cp,gas	799.09	J/mol×K	940.31	Joback Calculated Property
Cp,gas	809.58	J/mol×K	973.40	Joback Calculated Property
Cp,gas	819.19	J/mol×K	1006.49	Joback Calculated Property

Similar Compounds

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

Sources

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

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