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

InChI

InChI=1S/C23H33F3O4/c1-4-5-6-7-8-9-10-11-12-13-16-29-21(27)23(2,3)22(28)30-18-15-14-17(24)19(25)20(18)26/h14-15H,4-13,16H2,1-3H3

InChI Key

ATIIFKVUZFIFRE-UHFFFAOYSA-N

Formula

C23H33F3O4

SMILES

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

Molecular Weight¹

430.50

• 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	1.0428		Relay (1.0) Calculated Property
ΔfG°	-823.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-1398.00	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.60	kJ/mol	Joback Calculated Property
ΔvapH°	106.58	kJ/mol	Relay (1.0) Calculated Property
IE	9.15	eV	Relay (1.0) Calculated Property
log10WS	-7.29		Relay (1.0) Calculated Property
logPoct/wat	6.500		Crippen Calculated Property
McVol	331.360	ml/mol	McGowan Calculated Property
Pc	998.91	kPa	Joback Calculated Property
Inp	[2437.00; 2437.00]
Inp	2437.00		NIST
Inp	2437.00		NIST
Tboil	619.95	K	Relay (1.0) Calculated Property
Tc	821.71	K	Relay (1.0) Calculated Property
Tfus	301.54	K	Relay (1.0) Calculated Property
Vc	1.250	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1078.44; 1156.45]	J/mol×K	[914.42; 1119.62]
Cp,gas	1078.44	J/mol×K	914.42	Joback Calculated Property
Cp,gas	1094.36	J/mol×K	948.62	Joback Calculated Property
Cp,gas	1109.06	J/mol×K	982.82	Joback Calculated Property
Cp,gas	1122.57	J/mol×K	1017.02	Joback Calculated Property
Cp,gas	1134.95	J/mol×K	1051.22	Joback Calculated Property
Cp,gas	1146.23	J/mol×K	1085.42	Joback Calculated Property
Cp,gas	1156.45	J/mol×K	1119.62	Joback Calculated Property

Similar Compounds

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

Sources

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

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