Chemical Properties of (3-Chloro-4-cyclohexylmethoxy-phenyl)-acetic acid, methyl ester

InChI

InChI=1S/C16H21ClO3/c1-19-16(18)10-13-7-8-15(14(17)9-13)20-11-12-5-3-2-4-6-12/h7-9,12H,2-6,10-11H2,1H3

InChI Key

KXICENYJWTTXKL-UHFFFAOYSA-N

Formula

C16H21ClO3

SMILES

COC(=O)Cc1ccc(OCC2CCCCC2)c(Cl)c1

Molecular Weight¹

296.79

• 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_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate 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	[299.77; 740.13]	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			-1.87680e+01
Coefficient B			1.33682e+00
Coefficient C			-6.39520e-04
Coefficient D			6.16000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	299.77	J/mol×K	273.00	Calculated Property
Cp,gas	376.86	J/mol×K	353.78	Calculated Property
Cp,gas	446.44	J/mol×K	434.56	Calculated Property
Cp,gas	508.73	J/mol×K	515.33	Calculated Property
Cp,gas	563.92	J/mol×K	596.11	Calculated Property
Cp,gas	612.20	J/mol×K	676.89	Calculated Property
Cp,gas	653.77	J/mol×K	757.67	Calculated Property
Cp,gas	688.81	J/mol×K	838.44	Calculated Property
Cp,gas	717.54	J/mol×K	919.22	Calculated Property
Cp,gas	740.13	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010429; 0.0001092]	Pa×s	[423.40; 676.22]	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			-1.29010e+01
Coefficient B			2.55530e+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.			423.40
Temperature range, max.			676.22
η	0.0010429	Pa×s	423.40	Calculated Property
η	0.0007164	Pa×s	451.49	Calculated Property
η	0.0005143	Pa×s	479.58	Calculated Property
η	0.0003829	Pa×s	507.67	Calculated Property
η	0.0002941	Pa×s	535.77	Calculated Property
η	0.0002319	Pa×s	563.86	Calculated Property
η	0.0001870	Pa×s	591.95	Calculated Property
η	0.0001538	Pa×s	620.04	Calculated Property
η	0.0001287	Pa×s	648.13	Calculated Property
η	0.0001092	Pa×s	676.22	Calculated Property

Similar Compounds

Find more compounds similar to (3-Chloro-4-cyclohexylmethoxy-phenyl)-acetic acid, methyl 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

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