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

InChI

InChI=1S/C25H37F3O4/c1-4-7-8-9-10-11-12-13-14-15-18-31-23(29)25(5-2,6-3)24(30)32-20-17-16-19(26)21(27)22(20)28/h16-17H,4-15,18H2,1-3H3

InChI Key

KIRMRXVJJZSKBJ-UHFFFAOYSA-N

Formula

C25H37F3O4

SMILES

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

Molecular Weight¹

458.55

• 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°	-806.29	kJ/mol	Joback Calculated Property
ΔfH°gas	-1443.89	kJ/mol	Joback Calculated Property
ΔfusH°	60.78	kJ/mol	Joback Calculated Property
ΔvapH°	90.07	kJ/mol	Joback Calculated Property
log10WS	-8.52		Crippen Calculated Property
logPoct/wat	7.280		Crippen Calculated Property
McVol	359.540	ml/mol	McGowan Calculated Property
Pc	887.88	kPa	Joback Calculated Property
Inp	[2580.00; 2580.00]
Inp	2580.00		NIST
Inp	2580.00		NIST
Tboil	960.18	K	Joback Calculated Property
Tc	1176.72	K	Joback Calculated Property
Tfus	584.00	K	Joback Calculated Property
Vc	1.419	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1200.84; 1281.16]	J/mol×K	[960.18; 1176.72]
Cp,gas	1200.84	J/mol×K	960.18	Joback Calculated Property
Cp,gas	1217.53	J/mol×K	996.27	Joback Calculated Property
Cp,gas	1232.82	J/mol×K	1032.36	Joback Calculated Property
Cp,gas	1246.78	J/mol×K	1068.45	Joback Calculated Property
Cp,gas	1259.45	J/mol×K	1104.54	Joback Calculated Property
Cp,gas	1270.89	J/mol×K	1140.63	Joback Calculated Property
Cp,gas	1281.16	J/mol×K	1176.72	Joback Calculated Property

Similar Compounds

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

Sources

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

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