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

InChI

InChI=1S/C17H24O4/c1-19-16-10-14(11-17(18)20-2)8-9-15(16)21-12-13-6-4-3-5-7-13/h8-10,13H,3-7,11-12H2,1-2H3

InChI Key

GPRKKTJEDIYRNB-UHFFFAOYSA-N

Formula

C17H24O4

SMILES

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

Molecular Weight¹

292.37

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	31.63	kJ/mol	Joback Calculated Property
logPoct/wat	3.370		Crippen Calculated Property
McVol	234.950	ml/mol	McGowan Calculated Property
Inp	[2165.90; 2165.90]
Inp	2165.90		NIST
Inp	2165.90		NIST
Tboil	649.62	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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, Log10 of Water solubility in mol/l 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	[322.99; 801.95]	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			-7.06800e+00
Coefficient B			1.36184e+00
Coefficient C			-5.62520e-04
Coefficient D			9.70000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	322.99	J/mol×K	273.00	Calculated Property
Cp,gas	404.75	J/mol×K	353.78	Calculated Property
Cp,gas	479.30	J/mol×K	434.56	Calculated Property
Cp,gas	546.67	J/mol×K	515.33	Calculated Property
Cp,gas	606.90	J/mol×K	596.11	Calculated Property
Cp,gas	660.02	J/mol×K	676.89	Calculated Property
Cp,gas	706.05	J/mol×K	757.67	Calculated Property
Cp,gas	745.03	J/mol×K	838.44	Calculated Property
Cp,gas	776.99	J/mol×K	919.22	Calculated Property
Cp,gas	801.95	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008111; 0.0000862]	Pa×s	[426.98; 675.67]	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			-1.32070e+01
Coefficient B			2.60023e+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.			426.98
Temperature range, max.			675.67
η	0.0008111	Pa×s	426.98	Calculated Property
η	0.0005602	Pa×s	454.61	Calculated Property
η	0.0004036	Pa×s	482.24	Calculated Property
η	0.0003014	Pa×s	509.88	Calculated Property
η	0.0002319	Pa×s	537.51	Calculated Property
η	0.0001830	Pa×s	565.14	Calculated Property
η	0.0001477	Pa×s	592.77	Calculated Property
η	0.0001215	Pa×s	620.40	Calculated Property
η	0.0001016	Pa×s	648.04	Calculated Property
η	0.0000862	Pa×s	675.67	Calculated Property

Similar Compounds

Find more compounds similar to (3-methoxy-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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