Chemical Properties of Dimethylmalonic acid, 2-fluoro-3-trifluoromethylphenyl hexadecyl ester

InChI

InChI=1S/C28H42F4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-35-25(33)27(2,3)26(34)36-23-20-18-19-22(24(23)29)28(30,31)32/h18-20H,4-17,21H2,1-3H3

InChI Key

HRPAOWTVRUBWTD-UHFFFAOYSA-N

Formula

C28H42F4O4

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)Oc1cccc(C(F)(F)F)c1F

Molecular Weight¹

518.62

• 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°	-963.37	kJ/mol	Joback Calculated Property
ΔfH°gas	-1699.20	kJ/mol	Joback Calculated Property
ΔfusH°	64.60	kJ/mol	Joback Calculated Property
ΔvapH°	93.97	kJ/mol	Joback Calculated Property
log10WS	-9.79		Crippen Calculated Property
logPoct/wat	8.801		Crippen Calculated Property
McVol	403.580	ml/mol	McGowan Calculated Property
Pc	748.56	kPa	Joback Calculated Property
Inp	[2807.00; 2807.00]
Inp	2807.00		NIST
Inp	2807.00		NIST
Tboil	1019.88	K	Joback Calculated Property
Tc	1258.04	K	Joback Calculated Property
Tfus	608.30	K	Joback Calculated Property
Vc	1.593	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1395.22; 1484.10]	J/mol×K	[1019.88; 1258.04]
Cp,gas	1395.22	J/mol×K	1019.88	Joback Calculated Property
Cp,gas	1413.38	J/mol×K	1059.57	Joback Calculated Property
Cp,gas	1430.03	J/mol×K	1099.27	Joback Calculated Property
Cp,gas	1445.30	J/mol×K	1138.96	Joback Calculated Property
Cp,gas	1459.32	J/mol×K	1178.65	Joback Calculated Property
Cp,gas	1472.21	J/mol×K	1218.34	Joback Calculated Property
Cp,gas	1484.10	J/mol×K	1258.04	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, 2-fluoro-3-trifluoromethylphenyl hexadecyl ester.

Sources

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

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