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

InChI

InChI=1S/C16H20BrFO4/c1-4-5-6-9-21-14(19)16(2,3)15(20)22-13-8-7-11(18)10-12(13)17/h7-8,10H,4-6,9H2,1-3H3

InChI Key

PCVXHMAKAJWUOT-UHFFFAOYSA-N

Formula

C16H20BrFO4

SMILES

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

Molecular Weight¹

375.23

• 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°	-468.50	kJ/mol	Joback Calculated Property
ΔfH°gas	-828.11	kJ/mol	Joback Calculated Property
ΔfusH°	36.98	kJ/mol	Joback Calculated Property
ΔvapH°	77.44	kJ/mol	Joback Calculated Property
log10WS	-5.25		Crippen Calculated Property
logPoct/wat	4.253		Crippen Calculated Property
McVol	246.690	ml/mol	McGowan Calculated Property
Pc	1861.11	kPa	Joback Calculated Property
Inp	[2009.00; 2009.00]
Inp	2009.00		NIST
Inp	2009.00		NIST
Tboil	816.90	K	Joback Calculated Property
Tc	1030.99	K	Joback Calculated Property
Tfus	528.67	K	Joback Calculated Property
Vc	0.941	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[695.59; 760.20]	J/mol×K	[816.90; 1030.99]
Cp,gas	695.59	J/mol×K	816.90	Joback Calculated Property
Cp,gas	708.71	J/mol×K	852.58	Joback Calculated Property
Cp,gas	720.83	J/mol×K	888.26	Joback Calculated Property
Cp,gas	732.01	J/mol×K	923.94	Joback Calculated Property
Cp,gas	742.27	J/mol×K	959.63	Joback Calculated Property
Cp,gas	751.65	J/mol×K	995.31	Joback Calculated Property
Cp,gas	760.20	J/mol×K	1030.99	Joback Calculated Property

Similar Compounds

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

Sources

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

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