Chemical Properties of Diethylmalonic acid, octyl 4-trifluoromethylbenzyl ester

InChI

InChI=1S/C23H33F3O4/c1-4-7-8-9-10-11-16-29-20(27)22(5-2,6-3)21(28)30-17-18-12-14-19(15-13-18)23(24,25)26/h12-15H,4-11,16-17H2,1-3H3

InChI Key

NQJFJIAOWFJGSJ-UHFFFAOYSA-N

Formula

C23H33F3O4

SMILES

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

Molecular Weight¹

430.50

• 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	0.9674		Relay (1.0) Calculated Property
ΔfG°	-801.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-1502.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.96	kJ/mol	Joback Calculated Property
ΔvapH°	102.87	kJ/mol	Relay (1.0) Calculated Property
IE	9.16	eV	Relay (1.0) Calculated Property
log10WS	-6.21		Relay (1.0) Calculated Property
logPoct/wat	6.459		Crippen Calculated Property
McVol	331.360	ml/mol	McGowan Calculated Property
Pc	1030.59	kPa	Joback Calculated Property
Inp	[2318.00; 2318.00]
Inp	2318.00		NIST
Inp	2318.00		NIST
Tboil	635.29	K	Relay (1.0) Calculated Property
Tc	834.84	K	Relay (1.0) Calculated Property
Tfus	318.20	K	Relay (1.0) Calculated Property
Vc	1.206	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1080.16; 1160.31]	J/mol×K	[901.23; 1104.88]
Cp,gas	1080.16	J/mol×K	901.23	Joback Calculated Property
Cp,gas	1096.13	J/mol×K	935.17	Joback Calculated Property
Cp,gas	1110.97	J/mol×K	969.11	Joback Calculated Property
Cp,gas	1124.74	J/mol×K	1003.05	Joback Calculated Property
Cp,gas	1137.50	J/mol×K	1036.99	Joback Calculated Property
Cp,gas	1149.34	J/mol×K	1070.94	Joback Calculated Property
Cp,gas	1160.31	J/mol×K	1104.88	Joback Calculated Property

Similar Compounds

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

Sources

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

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