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

InChI

InChI=1S/C16H18F4O4/c1-4-5-9-23-13(21)15(2,3)14(22)24-11-8-6-7-10(12(11)17)16(18,19)20/h6-8H,4-5,9H2,1-3H3

InChI Key

VITMTXJMHODUFD-UHFFFAOYSA-N

Formula

C16H18F4O4

SMILES

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

Molecular Weight¹

350.31

• 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°	-1064.41	kJ/mol	Joback Calculated Property
ΔfH°gas	-1451.52	kJ/mol	Joback Calculated Property
ΔfusH°	33.52	kJ/mol	Joback Calculated Property
ΔvapH°	67.26	kJ/mol	Joback Calculated Property
log10WS	-4.77		Crippen Calculated Property
logPoct/wat	4.119		Crippen Calculated Property
McVol	234.500	ml/mol	McGowan Calculated Property
Pc	1596.17	kPa	Joback Calculated Property
Inp	[1677.00; 1677.00]
Inp	1677.00		NIST
Inp	1677.00		NIST
Tboil	745.32	K	Joback Calculated Property
Tc	937.83	K	Joback Calculated Property
Tfus	473.06	K	Joback Calculated Property
Vc	0.921	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[682.92; 750.53]	J/mol×K	[745.32; 937.83]
Cp,gas	682.92	J/mol×K	745.32	Joback Calculated Property
Cp,gas	696.34	J/mol×K	777.41	Joback Calculated Property
Cp,gas	708.85	J/mol×K	809.49	Joback Calculated Property
Cp,gas	720.48	J/mol×K	841.58	Joback Calculated Property
Cp,gas	731.28	J/mol×K	873.66	Joback Calculated Property
Cp,gas	741.28	J/mol×K	905.75	Joback Calculated Property
Cp,gas	750.53	J/mol×K	937.83	Joback Calculated Property

Similar Compounds

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

Sources

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

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