Chemical Properties of Diethylmalonic acid, hexyl 1,1,1-trifluoroprop-2-yl ester

InChI

InChI=1S/C16H27F3O4/c1-5-8-9-10-11-22-13(20)15(6-2,7-3)14(21)23-12(4)16(17,18)19/h12H,5-11H2,1-4H3

InChI Key

DMYOAENQOJHBPG-UHFFFAOYSA-N

Formula

C16H27F3O4

SMILES

CCCCCCOC(=O)C(CC)(CC)C(=O)OC(C)C(F)(F)F

Molecular Weight¹

340.38

• 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°	-965.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-1474.28	kJ/mol	Joback Calculated Property
ΔfusH°	33.66	kJ/mol	Joback Calculated Property
ΔvapH°	64.09	kJ/mol	Joback Calculated Property
log10WS	-4.78		Crippen Calculated Property
logPoct/wat	4.410		Crippen Calculated Property
McVol	256.490	ml/mol	McGowan Calculated Property
Pc	1321.35	kPa	Joback Calculated Property
Inp	[1512.00; 1512.00]
Inp	1512.00		NIST
Inp	1512.00		NIST
Tboil	708.97	K	Joback Calculated Property
Tc	883.85	K	Joback Calculated Property
Tfus	406.01	K	Joback Calculated Property
Vc	1.006	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[761.65; 844.30]	J/mol×K	[708.97; 883.85]
Cp,gas	761.65	J/mol×K	708.97	Joback Calculated Property
Cp,gas	777.51	J/mol×K	738.12	Joback Calculated Property
Cp,gas	792.49	J/mol×K	767.26	Joback Calculated Property
Cp,gas	806.63	J/mol×K	796.41	Joback Calculated Property
Cp,gas	819.95	J/mol×K	825.55	Joback Calculated Property
Cp,gas	832.50	J/mol×K	854.70	Joback Calculated Property
Cp,gas	844.30	J/mol×K	883.85	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, hexyl 1,1,1-trifluoroprop-2-yl ester.

Sources

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

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