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

InChI

InChI=1S/C19H25F3O4/c1-4-5-6-7-8-9-12-25-17(23)19(2,3)18(24)26-14-11-10-13(20)15(21)16(14)22/h10-11H,4-9,12H2,1-3H3

InChI Key

FBEDGHYHEONSDU-UHFFFAOYSA-N

Formula

C19H25F3O4

SMILES

CCCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccc(F)c(F)c1F

Molecular Weight¹

374.39

• 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	0.8882		Relay (1.0) Calculated Property
ΔfG°	-856.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-1322.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.24	kJ/mol	Joback Calculated Property
ΔvapH°	90.34	kJ/mol	Relay (1.0) Calculated Property
IE	9.05	eV	Relay (1.0) Calculated Property
log10WS	-6.13		Relay (1.0) Calculated Property
logPoct/wat	4.939		Crippen Calculated Property
McVol	275.000	ml/mol	McGowan Calculated Property
Pc	1293.93	kPa	Joback Calculated Property
Inp	[2047.00; 2047.00]
Inp	2047.00		NIST
Inp	2047.00		NIST
Tboil	584.35	K	Relay (1.0) Calculated Property
Tc	786.61	K	Relay (1.0) Calculated Property
Tfus	286.82	K	Relay (1.0) Calculated Property
Vc	1.033	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[841.26; 914.55]	J/mol×K	[822.90; 1016.39]
Cp,gas	841.26	J/mol×K	822.90	Joback Calculated Property
Cp,gas	855.87	J/mol×K	855.15	Joback Calculated Property
Cp,gas	869.48	J/mol×K	887.40	Joback Calculated Property
Cp,gas	882.13	J/mol×K	919.64	Joback Calculated Property
Cp,gas	893.85	J/mol×K	951.89	Joback Calculated Property
Cp,gas	904.64	J/mol×K	984.14	Joback Calculated Property
Cp,gas	914.55	J/mol×K	1016.39	Joback Calculated Property

Similar Compounds

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

Sources

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

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