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

InChI

InChI=1S/C17H21F3O4/c1-4-7-10-23-15(21)17(5-2,6-3)16(22)24-12-9-8-11(18)13(19)14(12)20/h8-9H,4-7,10H2,1-3H3

InChI Key

NYVUBUMISIURSN-UHFFFAOYSA-N

Formula

C17H21F3O4

SMILES

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

Molecular Weight¹

346.34

• 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	0.7820		Relay (1.0) Calculated Property
ΔfG°	-873.65	kJ/mol	Joback Calculated Property
ΔfH°gas	-1265.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.06	kJ/mol	Joback Calculated Property
ΔvapH°	87.60	kJ/mol	Relay (1.0) Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
log10WS	-5.20		Relay (1.0) Calculated Property
logPoct/wat	4.159		Crippen Calculated Property
McVol	246.820	ml/mol	McGowan Calculated Property
Pc	1493.04	kPa	Joback Calculated Property
Inp	[1821.00; 1821.00]
Inp	1821.00		NIST
Inp	1821.00		NIST
Tboil	570.13	K	Relay (1.0) Calculated Property
Tc	770.67	K	Relay (1.0) Calculated Property
Tfus	289.46	K	Relay (1.0) Calculated Property
Vc	0.889	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[727.48; 797.97]	J/mol×K	[777.14; 969.24]
Cp,gas	727.48	J/mol×K	777.14	Joback Calculated Property
Cp,gas	741.43	J/mol×K	809.16	Joback Calculated Property
Cp,gas	754.47	J/mol×K	841.17	Joback Calculated Property
Cp,gas	766.63	J/mol×K	873.19	Joback Calculated Property
Cp,gas	777.92	J/mol×K	905.21	Joback Calculated Property
Cp,gas	788.36	J/mol×K	937.23	Joback Calculated Property
Cp,gas	797.97	J/mol×K	969.24	Joback Calculated Property

Similar Compounds

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

Sources

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

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