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

InChI

InChI=1S/C22H30F4O4/c1-4-7-8-9-10-11-15-29-19(27)21(5-2,6-3)20(28)30-17-14-12-13-16(18(17)23)22(24,25)26/h12-14H,4-11,15H2,1-3H3

InChI Key

IFBTZBIALJEEHD-UHFFFAOYSA-N

Formula

C22H30F4O4

SMILES

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

Molecular Weight¹

434.46

• 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°	-1013.89	kJ/mol	Joback Calculated Property
ΔfH°gas	-1575.36	kJ/mol	Joback Calculated Property
ΔfusH°	49.06	kJ/mol	Joback Calculated Property
ΔvapH°	80.62	kJ/mol	Joback Calculated Property
log10WS	-7.28		Crippen Calculated Property
logPoct/wat	6.460		Crippen Calculated Property
McVol	319.040	ml/mol	McGowan Calculated Property
Pc	1054.83	kPa	Joback Calculated Property
Inp	[2202.00; 2202.00]
Inp	2202.00		NIST
Inp	2202.00		NIST
Tboil	882.60	K	Joback Calculated Property
Tc	1082.19	K	Joback Calculated Property
Tfus	540.68	K	Joback Calculated Property
Vc	1.258	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1026.60; 1103.41]	J/mol×K	[882.60; 1082.19]
Cp,gas	1026.60	J/mol×K	882.60	Joback Calculated Property
Cp,gas	1041.93	J/mol×K	915.87	Joback Calculated Property
Cp,gas	1056.18	J/mol×K	949.13	Joback Calculated Property
Cp,gas	1069.39	J/mol×K	982.40	Joback Calculated Property
Cp,gas	1081.62	J/mol×K	1015.66	Joback Calculated Property
Cp,gas	1092.95	J/mol×K	1048.93	Joback Calculated Property
Cp,gas	1103.41	J/mol×K	1082.19	Joback Calculated Property

Similar Compounds

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

Sources

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

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