Chemical Properties of Diethylmalonic acid, heptyl pentafluorophenyl ester

InChI

InChI=1S/C20H25F5O4/c1-4-7-8-9-10-11-28-18(26)20(5-2,6-3)19(27)29-17-15(24)13(22)12(21)14(23)16(17)25/h4-11H2,1-3H3

InChI Key

RLMFWXITFTWQMU-UHFFFAOYSA-N

Formula

C20H25F5O4

SMILES

CCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

424.40

• 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	0.9307		Relay (1.0) Calculated Property
ΔfG°	-1257.27	kJ/mol	Joback Calculated Property
ΔfH°gas	-1588.59	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.21	kJ/mol	Joback Calculated Property
ΔvapH°	95.40	kJ/mol	Relay (1.0) Calculated Property
IE	9.15	eV	Relay (1.0) Calculated Property
log10WS	-7.25		Relay (1.0) Calculated Property
logPoct/wat	5.607		Crippen Calculated Property
McVol	292.630	ml/mol	McGowan Calculated Property
Pc	1114.08	kPa	Joback Calculated Property
Inp	[1997.00; 1997.00]
Inp	1997.00		NIST
Inp	1997.00		NIST
Tboil	584.05	K	Relay (1.0) Calculated Property
Tc	786.13	K	Relay (1.0) Calculated Property
Tfus	306.25	K	Relay (1.0) Calculated Property
Vc	1.075	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[912.58; 983.40]	J/mol×K	[854.28; 1047.14]
Cp,gas	912.58	J/mol×K	854.28	Joback Calculated Property
Cp,gas	926.84	J/mol×K	886.42	Joback Calculated Property
Cp,gas	940.09	J/mol×K	918.57	Joback Calculated Property
Cp,gas	952.35	J/mol×K	950.71	Joback Calculated Property
Cp,gas	963.65	J/mol×K	982.85	Joback Calculated Property
Cp,gas	973.99	J/mol×K	1015.00	Joback Calculated Property
Cp,gas	983.40	J/mol×K	1047.14	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, heptyl pentafluorophenyl ester.

Sources

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

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