Chemical Properties of L-Proline, N-(2,6-difluoro-3-methylbenzoyl)-, undecyl ester

InChI

InChI=1S/C24H35F2NO3/c1-3-4-5-6-7-8-9-10-11-17-30-24(29)20-13-12-16-27(20)23(28)21-19(25)15-14-18(2)22(21)26/h14-15,20H,3-13,16-17H2,1-2H3

InChI Key

YHGXMQSWVPZPKI-UHFFFAOYSA-N

Formula

C24H35F2NO3

SMILES

CCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1c(F)ccc(C)c1F

Molecular Weight¹

423.54

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	1.0324		Relay (1.0) Calculated Property
ΔfG°	-363.56	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1023.67	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	117.18	kJ/mol	Relay (1.0) Calculated Property
IE	8.56	eV	Relay (1.0) Calculated Property
log10WS	-6.51		Relay (1.0) Calculated Property
logPoct/wat	5.952		Crippen Calculated Property
McVol	336.930	ml/mol	McGowan Calculated Property
Pc	844.86	kPa	Relay (1.0-beta) Calculated Property
Inp	[3014.00; 3014.00]
Inp	3014.00		NIST
Inp	3014.00		NIST
Tboil	682.48	K	Relay (1.0) Calculated Property
Tc	913.03	K	Relay (1.0) Calculated Property
Tfus	335.90	K	Relay (1.0) Calculated Property
Vc	1.252	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to L-Proline, N-(2,6-difluoro-3-methylbenzoyl)-, undecyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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