Chemical Properties of Dimethylmalonic acid, 2-fluoro-3-trifluoromethylphenyl octyl ester

InChI

InChI=1S/C20H26F4O4/c1-4-5-6-7-8-9-13-27-17(25)19(2,3)18(26)28-15-12-10-11-14(16(15)21)20(22,23)24/h10-12H,4-9,13H2,1-3H3

InChI Key

XJEHPPDNRCYMSC-UHFFFAOYSA-N

Formula

C20H26F4O4

SMILES

CCCCCCCCOC(=O)C(C)(C)C(=O)Oc1cccc(C(F)(F)F)c1F

Molecular Weight¹

406.41

• 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°	-1030.73	kJ/mol	Joback Calculated Property
ΔfH°gas	-1534.08	kJ/mol	Joback Calculated Property
ΔfusH°	43.88	kJ/mol	Joback Calculated Property
ΔvapH°	76.17	kJ/mol	Joback Calculated Property
log10WS	-6.45		Crippen Calculated Property
logPoct/wat	5.680		Crippen Calculated Property
McVol	290.860	ml/mol	McGowan Calculated Property
Pc	1199.79	kPa	Joback Calculated Property
Inp	[2045.00; 2045.00]
Inp	2045.00		NIST
Inp	2045.00		NIST
Tboil	836.84	K	Joback Calculated Property
Tc	1031.26	K	Joback Calculated Property
Tfus	518.14	K	Joback Calculated Property
Vc	1.145	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[908.69; 982.53]	J/mol×K	[836.84; 1031.26]
Cp,gas	908.69	J/mol×K	836.84	Joback Calculated Property
Cp,gas	923.37	J/mol×K	869.24	Joback Calculated Property
Cp,gas	937.03	J/mol×K	901.65	Joback Calculated Property
Cp,gas	949.73	J/mol×K	934.05	Joback Calculated Property
Cp,gas	961.51	J/mol×K	966.45	Joback Calculated Property
Cp,gas	972.43	J/mol×K	998.85	Joback Calculated Property
Cp,gas	982.53	J/mol×K	1031.26	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, 2-fluoro-3-trifluoromethylphenyl octyl ester.

Sources

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

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