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_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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1577.59	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.52	kJ/mol	Joback Calculated Property
ΔvapH°	75.72	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.119		Crippen Calculated Property
McVol	234.500	ml/mol	McGowan Calculated Property
Inp	[1677.00; 1677.00]
Inp	1677.00		NIST
Inp	1677.00		NIST
Tboil	550.53	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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

• 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
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.