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

InChI

InChI=1S/C23H40BrF3O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-30-20(28)22(5-2,6-3)21(29)31-19(18-24)23(25,26)27/h19H,4-18H2,1-3H3

InChI Key

KQPRIUMKGPMEGV-UHFFFAOYSA-N

Formula

C23H40BrF3O4

SMILES

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

Molecular Weight¹

517.46

• 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°	-891.93	kJ/mol	Joback Calculated Property
ΔfH°gas	-1592.43	kJ/mol	Joback Calculated Property
ΔfusH°	57.07	kJ/mol	Joback Calculated Property
ΔvapH°	86.11	kJ/mol	Joback Calculated Property
log10WS	-8.14		Crippen Calculated Property
logPoct/wat	7.516		Crippen Calculated Property
McVol	372.620	ml/mol	McGowan Calculated Property
Pc	888.94	kPa	Joback Calculated Property
Inp	[2443.00; 2443.00]
Inp	2443.00		NIST
Inp	2443.00		NIST
Tboil	935.29	K	Joback Calculated Property
Tc	1146.26	K	Joback Calculated Property
Tfus	544.70	K	Joback Calculated Property
Vc	1.460	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1223.38; 1312.53]	J/mol×K	[935.29; 1146.26]
Cp,gas	1223.38	J/mol×K	935.29	Joback Calculated Property
Cp,gas	1240.91	J/mol×K	970.45	Joback Calculated Property
Cp,gas	1257.25	J/mol×K	1005.61	Joback Calculated Property
Cp,gas	1272.50	J/mol×K	1040.78	Joback Calculated Property
Cp,gas	1286.74	J/mol×K	1075.94	Joback Calculated Property
Cp,gas	1300.05	J/mol×K	1111.10	Joback Calculated Property
Cp,gas	1312.53	J/mol×K	1146.26	Joback Calculated Property

Similar Compounds

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

Sources

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

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