Chemical Properties of Dimethylmalonic acid, 2-chloro-6-fluorophenyl isohexyl ester

InChI

InChI=1S/C17H22ClFO4/c1-11(2)7-6-10-22-15(20)17(3,4)16(21)23-14-12(18)8-5-9-13(14)19/h5,8-9,11H,6-7,10H2,1-4H3

InChI Key

SYRREAXTFHQWTL-UHFFFAOYSA-N

Formula

C17H22ClFO4

SMILES

CC(C)CCCOC(=O)C(C)(C)C(=O)Oc1c(F)cccc1Cl

Molecular Weight¹

344.81

• 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°	-488.77	kJ/mol	Joback Calculated Property
ΔfH°gas	-896.10	kJ/mol	Joback Calculated Property
ΔfusH°	34.96	kJ/mol	Joback Calculated Property
ΔvapH°	77.23	kJ/mol	Joback Calculated Property
log10WS	-4.95		Crippen Calculated Property
logPoct/wat	4.390		Crippen Calculated Property
McVol	255.520	ml/mol	McGowan Calculated Property
Pc	1584.75	kPa	Joback Calculated Property
Inp	[2029.00; 2029.00]
Inp	2029.00		NIST
Inp	2029.00		NIST
Tboil	810.61	K	Joback Calculated Property
Tc	1019.61	K	Joback Calculated Property
Tfus	495.06	K	Joback Calculated Property
Vc	0.978	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[740.00; 809.17]	J/mol×K	[810.61; 1019.61]
Cp,gas	740.00	J/mol×K	810.61	Joback Calculated Property
Cp,gas	754.05	J/mol×K	845.44	Joback Calculated Property
Cp,gas	767.05	J/mol×K	880.28	Joback Calculated Property
Cp,gas	779.03	J/mol×K	915.11	Joback Calculated Property
Cp,gas	790.02	J/mol×K	949.94	Joback Calculated Property
Cp,gas	800.06	J/mol×K	984.78	Joback Calculated Property
Cp,gas	809.17	J/mol×K	1019.61	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, 2-chloro-6-fluorophenyl isohexyl ester.

Sources

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

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