Chemical Properties of Pimelic acid, 4-methyl-2-pentyl 2-methoxyphenyl ester

InChI

InChI=1S/C20H30O5/c1-15(2)14-16(3)24-19(21)12-6-5-7-13-20(22)25-18-11-9-8-10-17(18)23-4/h8-11,15-16H,5-7,12-14H2,1-4H3

InChI Key

MTHYCHUQTBHKKZ-UHFFFAOYSA-N

Formula

C20H30O5

SMILES

COc1ccccc1OC(=O)CCCCCC(=O)OC(C)CC(C)C

Molecular Weight¹

350.45

• 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°	44.09	kJ/mol	Joback Calculated Property
logPoct/wat	4.529		Crippen Calculated Property
McVol	289.650	ml/mol	McGowan Calculated Property
Inp	[2460.00; 2460.00]
Inp	2460.00		NIST
Inp	2460.00		NIST
Tboil	628.31	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	[422.50; 965.38]	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			3.80560e+01
Coefficient B			1.60448e+00
Coefficient C			-7.34560e-04
Coefficient D			5.74000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	422.50	J/mol×K	273.00	Calculated Property
Cp,gas	516.29	J/mol×K	353.78	Calculated Property
Cp,gas	601.29	J/mol×K	434.56	Calculated Property
Cp,gas	677.68	J/mol×K	515.33	Calculated Property
Cp,gas	745.64	J/mol×K	596.11	Calculated Property
Cp,gas	805.35	J/mol×K	676.89	Calculated Property
Cp,gas	857.00	J/mol×K	757.67	Calculated Property
Cp,gas	900.77	J/mol×K	838.44	Calculated Property
Cp,gas	936.83	J/mol×K	919.22	Calculated Property
Cp,gas	965.38	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008893; 0.0000476]	Pa×s	[430.99; 718.39]	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			-1.43408e+01
Coefficient B			3.15297e+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.			430.99
Temperature range, max.			718.39
η	0.0008893	Pa×s	430.99	Calculated Property
η	0.0005369	Pa×s	462.92	Calculated Property
η	0.0003459	Pa×s	494.86	Calculated Property
η	0.0002351	Pa×s	526.79	Calculated Property
η	0.0001670	Pa×s	558.72	Calculated Property
η	0.0001231	Pa×s	590.66	Calculated Property
η	0.0000936	Pa×s	622.59	Calculated Property
η	0.0000731	Pa×s	654.52	Calculated Property
η	0.0000584	Pa×s	686.45	Calculated Property
η	0.0000476	Pa×s	718.39	Calculated Property

Similar Compounds

Find more compounds similar to Pimelic acid, 4-methyl-2-pentyl 2-methoxyphenyl 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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