Chemical Properties of 2-(3-Chloro-4-cyclohexylmethoxy-phenyl)-propionic acid, methyl ester

InChI

InChI=1S/C17H23ClO3/c1-12(17(19)20-2)14-8-9-16(15(18)10-14)21-11-13-6-4-3-5-7-13/h8-10,12-13H,3-7,11H2,1-2H3

InChI Key

AIELJRVNUROGAJ-UHFFFAOYSA-N

Formula

C17H23ClO3

SMILES

COC(=O)C(C)c1ccc(OCC2CCCCC2)c(Cl)c1

Molecular Weight¹

310.82

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	31.12	kJ/mol	Joback Calculated Property
log10WS	-5.00		Relay (1.0) Calculated Property
logPoct/wat	4.576		Crippen Calculated Property
McVol	241.320	ml/mol	McGowan Calculated Property
Inp	[2232.20; 2232.20]
Inp	2232.20		NIST
Inp	2232.20		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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	[320.67; 792.26]	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			-2.13590e+01
Coefficient B			1.43774e+00
Coefficient C			-6.97120e-04
Coefficient D			7.30000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	320.67	J/mol×K	273.00	Calculated Property
Cp,gas	403.26	J/mol×K	353.78	Calculated Property
Cp,gas	477.77	J/mol×K	434.56	Calculated Property
Cp,gas	544.41	J/mol×K	515.33	Calculated Property
Cp,gas	603.44	J/mol×K	596.11	Calculated Property
Cp,gas	655.07	J/mol×K	676.89	Calculated Property
Cp,gas	699.53	J/mol×K	757.67	Calculated Property
Cp,gas	737.07	J/mol×K	838.44	Calculated Property
Cp,gas	767.90	J/mol×K	919.22	Calculated Property
Cp,gas	792.26	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011312; 0.0000910]	Pa×s	[419.67; 692.13]	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			-1.31878e+01
Coefficient B			2.68728e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			419.67
Temperature range, max.			692.13
η	0.0011312	Pa×s	419.67	Calculated Property
η	0.0007353	Pa×s	449.94	Calculated Property
η	0.0005046	Pa×s	480.22	Calculated Property
η	0.0003621	Pa×s	510.49	Calculated Property
η	0.0002697	Pa×s	540.76	Calculated Property
η	0.0002072	Pa×s	571.03	Calculated Property
η	0.0001635	Pa×s	601.31	Calculated Property
η	0.0001320	Pa×s	631.58	Calculated Property
η	0.0001086	Pa×s	661.85	Calculated Property
η	0.0000910	Pa×s	692.13	Calculated Property

Similar Compounds

Find more compounds similar to 2-(3-Chloro-4-cyclohexylmethoxy-phenyl)-propionic 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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