Chemical Properties of Diethylmalonic acid, 2-chloro-6-fluorophenyl 2-methylhex-3-yl ester

InChI

InChI=1S/C20H28ClFO4/c1-6-10-16(13(4)5)25-18(23)20(7-2,8-3)19(24)26-17-14(21)11-9-12-15(17)22/h9,11-13,16H,6-8,10H2,1-5H3

InChI Key

CGWNMXRXOAAXQE-UHFFFAOYSA-N

Formula

C20H28ClFO4

SMILES

CCCC(OC(=O)C(CC)(CC)C(=O)Oc1c(F)cccc1Cl)C(C)C

Molecular Weight¹

386.88

• 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	0.7927		Relay (1.0) Calculated Property
ΔfG°	-465.95	kJ/mol	Joback Calculated Property
ΔfH°gas	-1011.98	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.21	kJ/mol	Joback Calculated Property
ΔvapH°	97.27	kJ/mol	Relay (1.0) Calculated Property
IE	8.66	eV	Relay (1.0) Calculated Property
log10WS	-5.43		Relay (1.0) Calculated Property
logPoct/wat	5.559		Crippen Calculated Property
McVol	297.790	ml/mol	McGowan Calculated Property
Pc	1282.83	kPa	Joback Calculated Property
Inp	[2208.00; 2208.00]
Inp	2208.00		NIST
Inp	2208.00		NIST
Tboil	600.71	K	Relay (1.0) Calculated Property
Tc	836.33	K	Relay (1.0) Calculated Property
Tfus	321.99	K	Relay (1.0) Calculated Property
Vc	1.055	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[913.16; 985.16]	J/mol×K	[878.81; 1088.76]
Cp,gas	913.16	J/mol×K	878.81	Joback Calculated Property
Cp,gas	927.94	J/mol×K	913.80	Joback Calculated Property
Cp,gas	941.56	J/mol×K	948.79	Joback Calculated Property
Cp,gas	954.05	J/mol×K	983.79	Joback Calculated Property
Cp,gas	965.45	J/mol×K	1018.78	Joback Calculated Property
Cp,gas	975.81	J/mol×K	1053.77	Joback Calculated Property
Cp,gas	985.16	J/mol×K	1088.76	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 2-chloro-6-fluorophenyl 2-methylhex-3-yl ester.

Sources

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

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