Chemical Properties of Diethylmalonic acid, ethyl 2,2,3,3,4,4,4-heptafluorobutyl ester

InChI

InChI=1S/C13H17F7O4/c1-4-10(5-2,8(21)23-6-3)9(22)24-7-11(14,15)12(16,17)13(18,19)20/h4-7H2,1-3H3

InChI Key

WTALSGPMYBXNIS-UHFFFAOYSA-N

Formula

C13H17F7O4

SMILES

CCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

370.26

• 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	0.6696		Relay (1.0) Calculated Property
ΔfG°	-1761.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-2344.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.90	kJ/mol	Joback Calculated Property
ΔvapH°	71.47	kJ/mol	Relay (1.0) Calculated Property
IE	10.26	eV	Relay (1.0) Calculated Property
log10WS	-4.61		Relay (1.0) Calculated Property
logPoct/wat	3.732		Crippen Calculated Property
McVol	221.300	ml/mol	McGowan Calculated Property
Pc	1464.61	kPa	Joback Calculated Property
Inp	[1216.00; 1216.00]
Inp	1216.00		NIST
Inp	1216.00		NIST
Tboil	486.34	K	Relay (1.0) Calculated Property
Tc	623.71	K	Relay (1.0) Calculated Property
Tfus	260.85	K	Relay (1.0) Calculated Property
Vc	0.820	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[635.93; 704.44]	J/mol×K	[631.39; 795.05]
Cp,gas	635.93	J/mol×K	631.39	Joback Calculated Property
Cp,gas	649.25	J/mol×K	658.67	Joback Calculated Property
Cp,gas	661.76	J/mol×K	685.94	Joback Calculated Property
Cp,gas	673.48	J/mol×K	713.22	Joback Calculated Property
Cp,gas	684.48	J/mol×K	740.49	Joback Calculated Property
Cp,gas	694.78	J/mol×K	767.77	Joback Calculated Property
Cp,gas	704.44	J/mol×K	795.05	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, ethyl 2,2,3,3,4,4,4-heptafluorobutyl ester.

Sources

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

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