Chemical Properties of 6-Chlorohexanoic acid, 2,4,5-trichlorophenyl ester

InChI

InChI=1S/C12H12Cl4O2/c13-5-3-1-2-4-12(17)18-11-7-9(15)8(14)6-10(11)16/h6-7H,1-5H2

InChI Key

RWCBWJQSBGXTNB-UHFFFAOYSA-N

Formula

C12H12Cl4O2

SMILES

O=C(CCCCCCl)Oc1cc(Cl)c(Cl)cc1Cl

Molecular Weight¹

330.03

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	40.87	kJ/mol	Joback Calculated Property
log10WS	-5.86		Relay (1.0) Calculated Property
logPoct/wat	5.351		Crippen Calculated Property
McVol	212.580	ml/mol	McGowan Calculated Property
Inp	[2298.00; 2298.00]
Inp	2298.00		NIST
Inp	2298.00		NIST
Tfus	320.44	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[280.40; 551.96]	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			7.79450e+01
Coefficient B			8.58800e-01
Coefficient C			-4.46080e-04
Coefficient D			6.13000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	280.40	J/mol×K	273.00	Calculated Property
Cp,gas	328.65	J/mol×K	353.78	Calculated Property
Cp,gas	371.93	J/mol×K	434.56	Calculated Property
Cp,gas	410.44	J/mol×K	515.33	Calculated Property
Cp,gas	444.36	J/mol×K	596.11	Calculated Property
Cp,gas	473.88	J/mol×K	676.89	Calculated Property
Cp,gas	499.22	J/mol×K	757.67	Calculated Property
Cp,gas	520.54	J/mol×K	838.44	Calculated Property
Cp,gas	538.06	J/mol×K	919.22	Calculated Property
Cp,gas	551.96	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008543; 0.0001581]	Pa×s	[450.99; 660.94]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.23758e+01
Coefficient B			2.39500e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			450.99
Temperature range, max.			660.94
η	0.0008543	Pa×s	450.99	Calculated Property
η	0.0006579	Pa×s	474.32	Calculated Property
η	0.0005193	Pa×s	497.64	Calculated Property
η	0.0004186	Pa×s	520.97	Calculated Property
η	0.0003437	Pa×s	544.30	Calculated Property
η	0.0002869	Pa×s	567.63	Calculated Property
η	0.0002429	Pa×s	590.95	Calculated Property
η	0.0002082	Pa×s	614.28	Calculated Property
η	0.0001805	Pa×s	637.61	Calculated Property
η	0.0001581	Pa×s	660.94	Calculated Property

Similar Compounds

Find more compounds similar to 6-Chlorohexanoic acid, 2,4,5-trichlorophenyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.