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

InChI

InChI=1S/C27H41F3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-25(31)27(2,3)26(32)34-22-19-18-21(28)23(29)24(22)30/h18-19H,4-17,20H2,1-3H3

InChI Key

UAFSFRUDLVMEGS-UHFFFAOYSA-N

Formula

C27H41F3O4

SMILES

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

Molecular Weight¹

486.61

• 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°	-789.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-1485.17	kJ/mol	Joback Calculated Property
ΔfusH°	65.96	kJ/mol	Joback Calculated Property
ΔvapH°	94.52	kJ/mol	Joback Calculated Property
log10WS	-9.35		Crippen Calculated Property
logPoct/wat	8.060		Crippen Calculated Property
McVol	387.720	ml/mol	McGowan Calculated Property
Pc	794.39	kPa	Joback Calculated Property
Inp	[2823.00; 2823.00]
Inp	2823.00		NIST
Inp	2823.00		NIST
Tboil	1005.94	K	Joback Calculated Property
Tc	1238.26	K	Joback Calculated Property
Tfus	606.54	K	Joback Calculated Property
Vc	1.530	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1325.20; 1407.94]	J/mol×K	[1005.94; 1238.26]
Cp,gas	1325.20	J/mol×K	1005.94	Joback Calculated Property
Cp,gas	1342.79	J/mol×K	1044.66	Joback Calculated Property
Cp,gas	1358.76	J/mol×K	1083.38	Joback Calculated Property
Cp,gas	1373.18	J/mol×K	1122.10	Joback Calculated Property
Cp,gas	1386.13	J/mol×K	1160.82	Joback Calculated Property
Cp,gas	1397.70	J/mol×K	1199.54	Joback Calculated Property
Cp,gas	1407.94	J/mol×K	1238.26	Joback Calculated Property

Similar Compounds

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

Sources

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

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