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

InChI

InChI=1S/C19H26ClFO4/c1-4-5-6-7-8-9-13-24-17(22)19(2,3)18(23)25-16-14(20)11-10-12-15(16)21/h10-12H,4-9,13H2,1-3H3

InChI Key

WRLKRJALOZTOLB-UHFFFAOYSA-N

Formula

C19H26ClFO4

SMILES

CCCCCCCCOC(=O)C(C)(C)C(=O)Oc1c(F)cccc1Cl

Molecular Weight¹

372.86

• 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	0.8742		Relay (1.0) Calculated Property
ΔfG°	-469.49	kJ/mol	Joback Calculated Property
ΔfH°gas	-996.15	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.67	kJ/mol	Joback Calculated Property
ΔvapH°	95.11	kJ/mol	Relay (1.0) Calculated Property
IE	8.93	eV	Relay (1.0) Calculated Property
log10WS	-5.87		Relay (1.0) Calculated Property
logPoct/wat	5.314		Crippen Calculated Property
McVol	283.700	ml/mol	McGowan Calculated Property
Pc	1359.63	kPa	Joback Calculated Property
Inp	[2262.00; 2262.00]
Inp	2262.00		NIST
Inp	2262.00		NIST
Tboil	592.06	K	Relay (1.0) Calculated Property
Tc	833.61	K	Relay (1.0) Calculated Property
Tfus	304.95	K	Relay (1.0) Calculated Property
Vc	1.054	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[853.75; 924.59]	J/mol×K	[856.81; 1062.64]
Cp,gas	853.75	J/mol×K	856.81	Joback Calculated Property
Cp,gas	868.13	J/mol×K	891.12	Joback Calculated Property
Cp,gas	881.42	J/mol×K	925.42	Joback Calculated Property
Cp,gas	893.68	J/mol×K	959.73	Joback Calculated Property
Cp,gas	904.94	J/mol×K	994.03	Joback Calculated Property
Cp,gas	915.23	J/mol×K	1028.34	Joback Calculated Property
Cp,gas	924.59	J/mol×K	1062.64	Joback Calculated Property

Similar Compounds

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

Sources

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

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