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

InChI

InChI=1S/C18H22F4O4/c1-5-17(6-2,15(23)25-10-11(3)4)16(24)26-13-9-7-8-12(14(13)19)18(20,21)22/h7-9,11H,5-6,10H2,1-4H3

InChI Key

FONRTWNEKXNCDV-UHFFFAOYSA-N

Formula

C18H22F4O4

SMILES

CCC(CC)(C(=O)OCC(C)C)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°	-1050.01	kJ/mol	Joback Calculated Property
ΔfH°gas	-1498.08	kJ/mol	Joback Calculated Property
ΔfusH°	35.18	kJ/mol	Joback Calculated Property
ΔvapH°	71.33	kJ/mol	Joback Calculated Property
log10WS	-5.37		Crippen Calculated Property
logPoct/wat	4.756		Crippen Calculated Property
McVol	262.680	ml/mol	McGowan Calculated Property
Pc	1385.05	kPa	Joback Calculated Property
Inp	[1789.00; 1789.00]
Inp	1789.00		NIST
Inp	1789.00		NIST
Tboil	790.64	K	Joback Calculated Property
Tc	984.78	K	Joback Calculated Property
Tfus	480.60	K	Joback Calculated Property
Vc	1.028	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[794.51; 865.85]	J/mol×K	[790.64; 984.78]
Cp,gas	794.51	J/mol×K	790.64	Joback Calculated Property
Cp,gas	808.72	J/mol×K	823.00	Joback Calculated Property
Cp,gas	821.94	J/mol×K	855.35	Joback Calculated Property
Cp,gas	834.22	J/mol×K	887.71	Joback Calculated Property
Cp,gas	845.60	J/mol×K	920.07	Joback Calculated Property
Cp,gas	856.13	J/mol×K	952.42	Joback Calculated Property
Cp,gas	865.85	J/mol×K	984.78	Joback Calculated Property

Similar Compounds

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

Sources

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

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