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

InChI

InChI=1S/C25H44BrF3O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-32-22(30)24(5-2,6-3)23(31)33-21(20-26)25(27,28)29/h21H,4-20H2,1-3H3

InChI Key

LPYULUAJEHVLFF-UHFFFAOYSA-N

Formula

C25H44BrF3O4

SMILES

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

Molecular Weight¹

545.51

• 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	1.1533		Relay (1.0) Calculated Property
ΔfG°	-875.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-1788.88	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	62.25	kJ/mol	Joback Calculated Property
ΔvapH°	119.13	kJ/mol	Relay (1.0) Calculated Property
IE	10.04	eV	Relay (1.0) Calculated Property
log10WS	-7.68		Relay (1.0) Calculated Property
logPoct/wat	8.296		Crippen Calculated Property
McVol	400.800	ml/mol	McGowan Calculated Property
Pc	795.28	kPa	Joback Calculated Property
Inp	[2640.00; 2640.00]
Inp	2640.00		NIST
Inp	2640.00		NIST
Tboil	657.89	K	Relay (1.0) Calculated Property
Tc	815.36	K	Relay (1.0) Calculated Property
Tfus	323.48	K	Relay (1.0) Calculated Property
Vc	1.453	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1348.29; 1443.47]	J/mol×K	[981.05; 1207.74]
Cp,gas	1348.29	J/mol×K	981.05	Joback Calculated Property
Cp,gas	1367.10	J/mol×K	1018.83	Joback Calculated Property
Cp,gas	1384.58	J/mol×K	1056.61	Joback Calculated Property
Cp,gas	1400.84	J/mol×K	1094.39	Joback Calculated Property
Cp,gas	1416.00	J/mol×K	1132.18	Joback Calculated Property
Cp,gas	1430.17	J/mol×K	1169.96	Joback Calculated Property
Cp,gas	1443.47	J/mol×K	1207.74	Joback Calculated Property

Similar Compounds

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

Sources

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

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