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

InChI

InChI=1S/C13H20BrF3O4/c1-4-7-20-10(18)12(5-2,6-3)11(19)21-9(8-14)13(15,16)17/h9H,4-8H2,1-3H3

InChI Key

AEAJPIRVFYEUGT-UHFFFAOYSA-N

Formula

C13H20BrF3O4

SMILES

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

Molecular Weight¹

377.19

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.7113		Relay (1.0) Calculated Property
ΔfG°	-976.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-1556.88	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.17	kJ/mol	Joback Calculated Property
ΔvapH°	75.07	kJ/mol	Relay (1.0) Calculated Property
IE	10.13	eV	Relay (1.0) Calculated Property
log10WS	-3.84		Relay (1.0) Calculated Property
logPoct/wat	3.615		Crippen Calculated Property
McVol	231.720	ml/mol	McGowan Calculated Property
Pc	1744.82	kPa	Joback Calculated Property
Inp	[1474.00; 1474.00]
Inp	1474.00		NIST
Inp	1474.00		NIST
Tboil	541.93	K	Relay (1.0) Calculated Property
Tc	697.48	K	Relay (1.0) Calculated Property
Tfus	298.51	K	Relay (1.0) Calculated Property
Vc	0.803	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[642.06; 710.38]	J/mol×K	[706.49; 892.82]
Cp,gas	642.06	J/mol×K	706.49	Joback Calculated Property
Cp,gas	655.38	J/mol×K	737.54	Joback Calculated Property
Cp,gas	667.87	J/mol×K	768.60	Joback Calculated Property
Cp,gas	679.58	J/mol×K	799.65	Joback Calculated Property
Cp,gas	690.54	J/mol×K	830.71	Joback Calculated Property
Cp,gas	700.80	J/mol×K	861.76	Joback Calculated Property
Cp,gas	710.38	J/mol×K	892.82	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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