Chemical Properties of Dimethylmalonic acid, isohexyl 2,3,4-trifluorophenyl ester

InChI

InChI=1S/C17H21F3O4/c1-10(2)6-5-9-23-15(21)17(3,4)16(22)24-12-8-7-11(18)13(19)14(12)20/h7-8,10H,5-6,9H2,1-4H3

InChI Key

BQGWLJHVUFOEAS-UHFFFAOYSA-N

Formula

C17H21F3O4

SMILES

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

Molecular Weight¹

346.34

• 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).
• 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
ΔfG°	-876.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-1284.05	kJ/mol	Joback Calculated Property
ΔfusH°	36.54	kJ/mol	Joback Calculated Property
ΔvapH°	71.88	kJ/mol	Joback Calculated Property
log10WS	-4.93		Crippen Calculated Property
logPoct/wat	4.015		Crippen Calculated Property
McVol	246.820	ml/mol	McGowan Calculated Property
Pc	1502.31	kPa	Joback Calculated Property
Inp	[1820.00; 1820.00]
Inp	1820.00		NIST
Inp	1820.00		NIST
Tboil	776.70	K	Joback Calculated Property
Tc	970.93	K	Joback Calculated Property
Tfus	478.84	K	Joback Calculated Property
Vc	0.965	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[728.03; 799.04]	J/mol×K	[776.70; 970.93]
Cp,gas	728.03	J/mol×K	776.70	Joback Calculated Property
Cp,gas	742.14	J/mol×K	809.07	Joback Calculated Property
Cp,gas	755.31	J/mol×K	841.44	Joback Calculated Property
Cp,gas	767.57	J/mol×K	873.81	Joback Calculated Property
Cp,gas	778.93	J/mol×K	906.18	Joback Calculated Property
Cp,gas	789.41	J/mol×K	938.55	Joback Calculated Property
Cp,gas	799.04	J/mol×K	970.93	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, isohexyl 2,3,4-trifluorophenyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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