Chemical Properties of Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl heptyl ester

InChI

InChI=1S/C17H28BrF3O4/c1-4-7-8-9-10-11-24-14(22)16(5-2,6-3)15(23)25-13(12-18)17(19,20)21/h13H,4-12H2,1-3H3

InChI Key

PKQSHOAUWKWXEG-UHFFFAOYSA-N

Formula

C17H28BrF3O4

SMILES

CCCCCCCOC(=O)C(CC)(CC)C(=O)OC(CBr)C(F)(F)F

Molecular Weight¹

433.30

• 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°	-942.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-1468.59	kJ/mol	Joback Calculated Property
ΔfusH°	41.53	kJ/mol	Joback Calculated Property
ΔvapH°	72.75	kJ/mol	Joback Calculated Property
log10WS	-5.63		Crippen Calculated Property
logPoct/wat	5.175		Crippen Calculated Property
McVol	288.080	ml/mol	McGowan Calculated Property
Pc	1295.79	kPa	Joback Calculated Property
Inp	[1846.00; 1846.00]
Inp	1846.00		NIST
Inp	1846.00		NIST
Tboil	798.01	K	Joback Calculated Property
Tc	985.52	K	Joback Calculated Property
Tfus	477.08	K	Joback Calculated Property
Vc	1.123	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[864.21; 940.43]	J/mol×K	[798.01; 985.52]
Cp,gas	864.21	J/mol×K	798.01	Joback Calculated Property
Cp,gas	879.04	J/mol×K	829.26	Joback Calculated Property
Cp,gas	892.96	J/mol×K	860.51	Joback Calculated Property
Cp,gas	906.01	J/mol×K	891.77	Joback Calculated Property
Cp,gas	918.24	J/mol×K	923.02	Joback Calculated Property
Cp,gas	929.70	J/mol×K	954.27	Joback Calculated Property
Cp,gas	940.43	J/mol×K	985.52	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 1-bromo-3,3,3-trifluoroprop-2-yl heptyl ester.

Sources

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

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