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

• 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°	-492.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-898.78	kJ/mol	Joback Calculated Property
ΔfusH°	41.26	kJ/mol	Joback Calculated Property
ΔvapH°	77.63	kJ/mol	Joback Calculated Property
log10WS	-5.04		Crippen 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	807.97	K	Joback Calculated Property
Tc	1006.49	K	Joback Calculated Property
Tfus	491.26	K	Joback Calculated Property
Vc	0.969	m3/kmol	Joback 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

• 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.