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

InChI

InChI=1S/C14H23F3O4/c1-6-13(7-2,11(18)20-8-9(3)4)12(19)21-10(5)14(15,16)17/h9-10H,6-8H2,1-5H3

InChI Key

CAPXWQRHMYIMDV-UHFFFAOYSA-N

Formula

C14H23F3O4

SMILES

CCC(CC)(C(=O)OCC(C)C)C(=O)OC(C)C(F)(F)F

Molecular Weight¹

312.33

• 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°	-984.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-1438.28	kJ/mol	Joback Calculated Property
ΔfusH°	24.96	kJ/mol	Joback Calculated Property
ΔvapH°	59.25	kJ/mol	Joback Calculated Property
log10WS	-3.70		Crippen Calculated Property
logPoct/wat	3.486		Crippen Calculated Property
McVol	228.310	ml/mol	McGowan Calculated Property
Pc	1536.66	kPa	Joback Calculated Property
Inp	[1295.00; 1295.00]
Inp	1295.00		NIST
Inp	1295.00		NIST
Tboil	662.77	K	Joback Calculated Property
Tc	839.82	K	Joback Calculated Property
Tfus	368.47	K	Joback Calculated Property
Vc	0.887	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[652.09; 731.82]	J/mol×K	[662.77; 839.82]
Cp,gas	652.09	J/mol×K	662.77	Joback Calculated Property
Cp,gas	667.41	J/mol×K	692.28	Joback Calculated Property
Cp,gas	681.88	J/mol×K	721.79	Joback Calculated Property
Cp,gas	695.52	J/mol×K	751.29	Joback Calculated Property
Cp,gas	708.38	J/mol×K	780.80	Joback Calculated Property
Cp,gas	720.46	J/mol×K	810.31	Joback Calculated Property
Cp,gas	731.82	J/mol×K	839.82	Joback Calculated Property

Similar Compounds

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

Sources

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

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