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

InChI

InChI=1S/C24H35F3O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-30-22(28)24(2,3)23(29)31-19-16-15-18(25)20(26)21(19)27/h15-16H,4-14,17H2,1-3H3

InChI Key

VRKXMRAORPWHLT-UHFFFAOYSA-N

Formula

C24H35F3O4

SMILES

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

Molecular Weight¹

444.53

• 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	1.0793		Relay (1.0) Calculated Property
ΔfG°	-814.71	kJ/mol	Joback Calculated Property
ΔfH°gas	-1416.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	58.19	kJ/mol	Joback Calculated Property
ΔvapH°	110.48	kJ/mol	Relay (1.0) Calculated Property
IE	9.19	eV	Relay (1.0) Calculated Property
log10WS	-7.56		Relay (1.0) Calculated Property
logPoct/wat	6.890		Crippen Calculated Property
McVol	345.450	ml/mol	McGowan Calculated Property
Pc	940.95	kPa	Joback Calculated Property
Inp	[2535.00; 2535.00]
Inp	2535.00		NIST
Inp	2535.00		NIST
Tboil	628.15	K	Relay (1.0) Calculated Property
Tc	829.72	K	Relay (1.0) Calculated Property
Tfus	304.59	K	Relay (1.0) Calculated Property
Vc	1.303	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1139.37; 1218.52]	J/mol×K	[937.30; 1147.65]
Cp,gas	1139.37	J/mol×K	937.30	Joback Calculated Property
Cp,gas	1155.66	J/mol×K	972.36	Joback Calculated Property
Cp,gas	1170.65	J/mol×K	1007.42	Joback Calculated Property
Cp,gas	1184.38	J/mol×K	1042.48	Joback Calculated Property
Cp,gas	1196.90	J/mol×K	1077.54	Joback Calculated Property
Cp,gas	1208.27	J/mol×K	1112.59	Joback Calculated Property
Cp,gas	1218.52	J/mol×K	1147.65	Joback Calculated Property

Similar Compounds

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

Sources

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

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