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

InChI

InChI=1S/C17H18O3/c1-13(17(18)19-2)15-8-10-16(11-9-15)20-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3

InChI Key

NYJKRTRWIXNPDP-UHFFFAOYSA-N

Formula

C17H18O3

SMILES

COC(=O)C(C)c1ccc(OCc2ccccc2)cc1

Molecular Weight¹

270.32

• 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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

Property	Value	Unit	Source
ΔfusH°	29.51	kJ/mol	Joback Calculated Property
ΔvapH°	89.40	kJ/mol	Relay (1.0) Calculated Property
IE	8.18	eV	Relay (1.0) Calculated Property
log10WS	-3.94		Relay (1.0) Calculated Property
logPoct/wat	3.542		Crippen Calculated Property
McVol	216.180	ml/mol	McGowan Calculated Property
Inp	[2078.50; 2078.50]
Inp	2078.50		NIST
Inp	2078.50		NIST
Tboil	615.78	K	Relay (1.0) Calculated Property
Tfus	323.12	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[285.58; 683.43]	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			-1.68490e+01
Coefficient B			1.28944e+00
Coefficient C			-6.93960e-04
Coefficient D			1.04800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	285.58	J/mol×K	273.00	Calculated Property
Cp,gas	357.11	J/mol×K	353.78	Calculated Property
Cp,gas	421.04	J/mol×K	434.56	Calculated Property
Cp,gas	477.69	J/mol×K	515.33	Calculated Property
Cp,gas	527.40	J/mol×K	596.11	Calculated Property
Cp,gas	570.50	J/mol×K	676.89	Calculated Property
Cp,gas	607.33	J/mol×K	757.67	Calculated Property
Cp,gas	638.20	J/mol×K	838.44	Calculated Property
Cp,gas	663.46	J/mol×K	919.22	Calculated Property
Cp,gas	683.43	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011860; 0.0000927]	Pa×s	[396.27; 669.30]	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			-1.29864e+01
Coefficient B			2.47637e+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.			396.27
Temperature range, max.			669.30
η	0.0011860	Pa×s	396.27	Calculated Property
η	0.0007605	Pa×s	426.61	Calculated Property
η	0.0005173	Pa×s	456.94	Calculated Property
η	0.0003691	Pa×s	487.28	Calculated Property
η	0.0002741	Pa×s	517.62	Calculated Property
η	0.0002103	Pa×s	547.96	Calculated Property
η	0.0001659	Pa×s	578.29	Calculated Property
η	0.0001340	Pa×s	608.63	Calculated Property
η	0.0001105	Pa×s	638.97	Calculated Property
η	0.0000927	Pa×s	669.30	Calculated Property

Similar Compounds

Find more compounds similar to 2-(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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