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

InChI

InChI=1S/C18H22F4O4/c1-4-7-11-25-15(23)17(5-2,6-3)16(24)26-13-10-8-9-12(14(13)19)18(20,21)22/h8-10H,4-7,11H2,1-3H3

InChI Key

FRPQXLSHSUMHID-UHFFFAOYSA-N

Formula

C18H22F4O4

SMILES

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

Molecular Weight¹

378.36

• 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°	-1047.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-1492.80	kJ/mol	Joback Calculated Property
ΔfusH°	38.70	kJ/mol	Joback Calculated Property
ΔvapH°	71.71	kJ/mol	Joback Calculated Property
log10WS	-5.61		Crippen Calculated Property
logPoct/wat	4.900		Crippen Calculated Property
McVol	262.680	ml/mol	McGowan Calculated Property
Pc	1376.84	kPa	Joback Calculated Property
Inp	[1824.00; 1824.00]
Inp	1824.00		NIST
Inp	1824.00		NIST
Tboil	791.08	K	Joback Calculated Property
Tc	983.28	K	Joback Calculated Property
Tfus	495.60	K	Joback Calculated Property
Vc	1.034	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[793.96; 864.85]	J/mol×K	[791.08; 983.28]
Cp,gas	793.96	J/mol×K	791.08	Joback Calculated Property
Cp,gas	808.02	J/mol×K	823.11	Joback Calculated Property
Cp,gas	821.13	J/mol×K	855.15	Joback Calculated Property
Cp,gas	833.32	J/mol×K	887.18	Joback Calculated Property
Cp,gas	844.64	J/mol×K	919.22	Joback Calculated Property
Cp,gas	855.14	J/mol×K	951.25	Joback Calculated Property
Cp,gas	864.85	J/mol×K	983.28	Joback Calculated Property

Similar Compounds

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

Sources

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

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