Chemical Properties of Diethylmalonic acid, pentyl 2,3,4-trifluorophenyl ester

InChI

InChI=1S/C18H23F3O4/c1-4-7-8-11-24-16(22)18(5-2,6-3)17(23)25-13-10-9-12(19)14(20)15(13)21/h9-10H,4-8,11H2,1-3H3

InChI Key

BGSZFAVVOBOQTL-UHFFFAOYSA-N

Formula

C18H23F3O4

SMILES

CCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)c(F)c1F

Molecular Weight¹

360.37

• 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	0.8216		Relay (1.0) Calculated Property
ΔfG°	-865.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-1283.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.65	kJ/mol	Joback Calculated Property
ΔvapH°	90.23	kJ/mol	Relay (1.0) Calculated Property
IE	8.87	eV	Relay (1.0) Calculated Property
log10WS	-5.55		Relay (1.0) Calculated Property
logPoct/wat	4.549		Crippen Calculated Property
McVol	260.910	ml/mol	McGowan Calculated Property
Pc	1388.15	kPa	Joback Calculated Property
Inp	[1897.00; 1897.00]
Inp	1897.00		NIST
Inp	1897.00		NIST
Tboil	580.88	K	Relay (1.0) Calculated Property
Tc	782.37	K	Relay (1.0) Calculated Property
Tfus	296.35	K	Relay (1.0) Calculated Property
Vc	0.943	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[783.91; 855.87]	J/mol×K	[800.02; 992.49]
Cp,gas	783.91	J/mol×K	800.02	Joback Calculated Property
Cp,gas	798.20	J/mol×K	832.10	Joback Calculated Property
Cp,gas	811.54	J/mol×K	864.18	Joback Calculated Property
Cp,gas	823.95	J/mol×K	896.26	Joback Calculated Property
Cp,gas	835.46	J/mol×K	928.33	Joback Calculated Property
Cp,gas	846.09	J/mol×K	960.41	Joback Calculated Property
Cp,gas	855.87	J/mol×K	992.49	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, pentyl 2,3,4-trifluorophenyl ester.

Sources

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

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