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

InChI

InChI=1S/C17H28BrF3O4/c1-6-9-12(11(4)5)24-14(22)16(7-2,8-3)15(23)25-13(10-18)17(19,20)21/h11-13H,6-10H2,1-5H3

InChI Key

FMNMCMIPRRFQGF-UHFFFAOYSA-N

Formula

C17H28BrF3O4

SMILES

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

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°	-947.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-1479.15	kJ/mol	Joback Calculated Property
ΔfusH°	34.49	kJ/mol	Joback Calculated Property
ΔvapH°	71.98	kJ/mol	Joback Calculated Property
log10WS	-5.50		Crippen Calculated Property
logPoct/wat	5.030		Crippen Calculated Property
McVol	288.080	ml/mol	McGowan Calculated Property
Pc	1310.85	kPa	Joback Calculated Property
Inp	[1730.00; 1730.00]
Inp	1730.00		NIST
Inp	1730.00		NIST
Tboil	797.13	K	Joback Calculated Property
Tc	987.69	K	Joback Calculated Property
Tfus	447.08	K	Joback Calculated Property
Vc	1.111	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[865.28; 942.27]	J/mol×K	[797.13; 987.69]
Cp,gas	865.28	J/mol×K	797.13	Joback Calculated Property
Cp,gas	880.35	J/mol×K	828.89	Joback Calculated Property
Cp,gas	894.46	J/mol×K	860.65	Joback Calculated Property
Cp,gas	907.66	J/mol×K	892.41	Joback Calculated Property
Cp,gas	920.00	J/mol×K	924.17	Joback Calculated Property
Cp,gas	931.52	J/mol×K	955.93	Joback Calculated Property
Cp,gas	942.27	J/mol×K	987.69	Joback Calculated Property

Similar Compounds

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

Sources

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

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