Chemical Properties of Dimethylmalonic acid, 2,3,4-trifluorophenyl undecyl ester

InChI

InChI=1S/C22H31F3O4/c1-4-5-6-7-8-9-10-11-12-15-28-20(26)22(2,3)21(27)29-17-14-13-16(23)18(24)19(17)25/h13-14H,4-12,15H2,1-3H3

InChI Key

JFCKUISHCGKTSH-UHFFFAOYSA-N

Formula

C22H31F3O4

SMILES

CCCCCCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccc(F)c(F)c1F

Molecular Weight¹

416.47

• 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°	-831.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-1381.97	kJ/mol	Joback Calculated Property
ΔfusH°	53.01	kJ/mol	Joback Calculated Property
ΔvapH°	83.39	kJ/mol	Joback Calculated Property
log10WS	-7.26		Crippen Calculated Property
logPoct/wat	6.109		Crippen Calculated Property
McVol	317.270	ml/mol	McGowan Calculated Property
Pc	1062.40	kPa	Joback Calculated Property
Inp	[2338.00; 2338.00]
Inp	2338.00		NIST
Inp	2338.00		NIST
Tboil	891.54	K	Joback Calculated Property
Tc	1092.54	K	Joback Calculated Property
Tfus	550.19	K	Joback Calculated Property
Vc	1.250	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1018.10; 1094.97]	J/mol×K	[891.54; 1092.54]
Cp,gas	1018.10	J/mol×K	891.54	Joback Calculated Property
Cp,gas	1033.68	J/mol×K	925.04	Joback Calculated Property
Cp,gas	1048.10	J/mol×K	958.54	Joback Calculated Property
Cp,gas	1061.40	J/mol×K	992.04	Joback Calculated Property
Cp,gas	1073.62	J/mol×K	1025.54	Joback Calculated Property
Cp,gas	1084.80	J/mol×K	1059.04	Joback Calculated Property
Cp,gas	1094.97	J/mol×K	1092.54	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, 2,3,4-trifluorophenyl undecyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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