Chemical Properties of «beta»-Alanine, N-(2,6-difluorobenzoyl)-, dodecyl ester

InChI

InChI=1S/C22H33F2NO3/c1-2-3-4-5-6-7-8-9-10-11-17-28-20(26)15-16-25-22(27)21-18(23)13-12-14-19(21)24/h12-14H,2-11,15-17H2,1H3,(H,25,27)

InChI Key

ZDTVAHZRYITSPL-UHFFFAOYSA-N

Formula

C22H33F2NO3

SMILES

CCCCCCCCCCCCOC(=O)CCNC(=O)c1c(F)cccc1F

Molecular Weight¹

397.50

• 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°	-435.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-979.95	kJ/mol	Joback Calculated Property
ΔfusH°	61.64	kJ/mol	Joback Calculated Property
ΔvapH°	88.87	kJ/mol	Joback Calculated Property
log10WS	-7.20		Crippen Calculated Property
logPoct/wat	5.549		Crippen Calculated Property
McVol	319.610	ml/mol	McGowan Calculated Property
Pc	1113.34	kPa	Joback Calculated Property
Inp	[2954.00; 2954.00]
Inp	2954.00		NIST
Inp	2954.00		NIST
Tboil	918.27	K	Joback Calculated Property
Tc	1124.38	K	Joback Calculated Property
Tfus	565.09	K	Joback Calculated Property
Vc	1.260	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1041.67; 1119.45]	J/mol×K	[918.27; 1124.38]
Cp,gas	1041.67	J/mol×K	918.27	Joback Calculated Property
Cp,gas	1057.46	J/mol×K	952.62	Joback Calculated Property
Cp,gas	1072.06	J/mol×K	986.97	Joback Calculated Property
Cp,gas	1085.51	J/mol×K	1021.32	Joback Calculated Property
Cp,gas	1097.87	J/mol×K	1055.68	Joback Calculated Property
Cp,gas	1109.17	J/mol×K	1090.03	Joback Calculated Property
Cp,gas	1119.45	J/mol×K	1124.38	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(2,6-difluorobenzoyl)-, dodecyl 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.