Chemical Properties of Diethylmalonic acid, heptyl 4-trifluoromethylbenzyl ester

InChI

InChI=1S/C22H31F3O4/c1-4-7-8-9-10-15-28-19(26)21(5-2,6-3)20(27)29-16-17-11-13-18(14-12-17)22(23,24)25/h11-14H,4-10,15-16H2,1-3H3

InChI Key

VVYGHTWDCYNTHE-UHFFFAOYSA-N

Formula

C22H31F3O4

SMILES

CCCCCCCOC(=O)C(CC)(CC)C(=O)OCc1ccc(C(F)(F)F)cc1

Molecular Weight¹

416.47

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.9282		Relay (1.0) Calculated Property
ΔfG°	-809.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-1483.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.37	kJ/mol	Joback Calculated Property
ΔvapH°	99.23	kJ/mol	Relay (1.0) Calculated Property
IE	9.17	eV	Relay (1.0) Calculated Property
log10WS	-5.90		Relay (1.0) Calculated Property
logPoct/wat	6.069		Crippen Calculated Property
McVol	317.270	ml/mol	McGowan Calculated Property
Pc	1097.17	kPa	Joback Calculated Property
Inp	[2223.00; 2223.00]
Inp	2223.00		NIST
Inp	2223.00		NIST
Tboil	626.39	K	Relay (1.0) Calculated Property
Tc	825.80	K	Relay (1.0) Calculated Property
Tfus	316.92	K	Relay (1.0) Calculated Property
Vc	1.152	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1020.08; 1098.80]	J/mol×K	[878.35; 1078.97]
Cp,gas	1020.08	J/mol×K	878.35	Joback Calculated Property
Cp,gas	1035.75	J/mol×K	911.79	Joback Calculated Property
Cp,gas	1050.31	J/mol×K	945.22	Joback Calculated Property
Cp,gas	1063.83	J/mol×K	978.66	Joback Calculated Property
Cp,gas	1076.38	J/mol×K	1012.10	Joback Calculated Property
Cp,gas	1088.02	J/mol×K	1045.54	Joback Calculated Property
Cp,gas	1098.80	J/mol×K	1078.97	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, heptyl 4-trifluoromethylbenzyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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