Chemical Properties of Glutaric acid, 2-chloro-6-fluorophenyl dodecyl ester

InChI

InChI=1S/C23H34ClFO4/c1-2-3-4-5-6-7-8-9-10-11-18-28-21(26)16-13-17-22(27)29-23-19(24)14-12-15-20(23)25/h12,14-15H,2-11,13,16-18H2,1H3

InChI Key

PUSWTJSDCXPBQD-UHFFFAOYSA-N

Formula

C23H34ClFO4

SMILES

CCCCCCCCCCCCOC(=O)CCCC(=O)Oc1c(F)cccc1Cl

Molecular Weight¹

428.96

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1077.77	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	64.60	kJ/mol	Joback Calculated Property
ΔvapH°	118.94	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.01		Relay (1.0) Calculated Property
logPoct/wat	7.019		Crippen Calculated Property
McVol	340.060	ml/mol	McGowan Calculated Property
Pc	978.40	kPa	Joback Calculated Property
Inp	[2912.00; 2912.00]
Inp	2912.00		NIST
Inp	2912.00		NIST
Tboil	648.16	K	Relay (1.0) Calculated Property
Tfus	315.37	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[495.52; 1112.87]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			4.64740e+01
Coefficient B			1.89992e+00
Coefficient C			-9.72120e-04
Coefficient D			1.38600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	495.52	J/mol×K	273.00	Calculated Property
Cp,gas	603.09	J/mol×K	353.78	Calculated Property
Cp,gas	699.89	J/mol×K	434.56	Calculated Property
Cp,gas	786.37	J/mol×K	515.33	Calculated Property
Cp,gas	862.96	J/mol×K	596.11	Calculated Property
Cp,gas	930.09	J/mol×K	676.89	Calculated Property
Cp,gas	988.21	J/mol×K	757.67	Calculated Property
Cp,gas	1037.75	J/mol×K	838.44	Calculated Property
Cp,gas	1079.16	J/mol×K	919.22	Calculated Property
Cp,gas	1112.87	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 2-chloro-6-fluorophenyl dodecyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.