Chemical Properties of Dimethylmalonic acid, 2-bromo-4-fluorophenyl butyl ester

InChI

InChI=1S/C15H18BrFO4/c1-4-5-8-20-13(18)15(2,3)14(19)21-12-7-6-10(17)9-11(12)16/h6-7,9H,4-5,8H2,1-3H3

InChI Key

LXXVERCJKFZDFQ-UHFFFAOYSA-N

Formula

C15H18BrFO4

SMILES

CCCCOC(=O)C(C)(C)C(=O)Oc1ccc(F)cc1Br

Molecular Weight¹

361.20

• 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°	-476.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-807.47	kJ/mol	Joback Calculated Property
ΔfusH°	34.39	kJ/mol	Joback Calculated Property
ΔvapH°	75.22	kJ/mol	Joback Calculated Property
log10WS	-4.83		Crippen Calculated Property
logPoct/wat	3.863		Crippen Calculated Property
McVol	232.600	ml/mol	McGowan Calculated Property
Pc	2025.41	kPa	Joback Calculated Property
Inp	[1912.00; 1912.00]
Inp	1912.00		NIST
Inp	1912.00		NIST
Tboil	794.02	K	Joback Calculated Property
Tc	1010.11	K	Joback Calculated Property
Tfus	517.40	K	Joback Calculated Property
Vc	0.884	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[640.46; 703.49]	J/mol×K	[794.02; 1010.11]
Cp,gas	640.46	J/mol×K	794.02	Joback Calculated Property
Cp,gas	653.26	J/mol×K	830.03	Joback Calculated Property
Cp,gas	665.10	J/mol×K	866.05	Joback Calculated Property
Cp,gas	676.01	J/mol×K	902.06	Joback Calculated Property
Cp,gas	686.02	J/mol×K	938.08	Joback Calculated Property
Cp,gas	695.17	J/mol×K	974.09	Joback Calculated Property
Cp,gas	703.49	J/mol×K	1010.11	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, 2-bromo-4-fluorophenyl butyl ester.

Sources

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

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