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

InChI

InChI=1S/C20H30O4/c1-15(2)14-17(4)23-19(21)12-6-5-7-13-20(22)24-18-11-9-8-10-16(18)3/h8-11,15,17H,5-7,12-14H2,1-4H3

InChI Key

URGYYFZCTPGLCK-UHFFFAOYSA-N

Formula

C20H30O4

SMILES

Cc1ccccc1OC(=O)CCCCCC(=O)OC(C)CC(C)C

Molecular Weight¹

334.45

• 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).
• IE : Ionization energy (eV).
• 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°	42.90	kJ/mol	Joback Calculated Property
IE	8.45	eV	Relay (1.0) Calculated Property
logPoct/wat	4.829		Crippen Calculated Property
McVol	283.780	ml/mol	McGowan Calculated Property
Inp	[2352.00; 2352.00]
Inp	2352.00		NIST
Inp	2352.00		NIST
Tboil	618.00	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, 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	[407.10; 946.88]	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			1.25560e+01
Coefficient B			1.66768e+00
Coefficient C			-8.45560e-04
Coefficient D			1.12200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	407.10	J/mol×K	273.00	Calculated Property
Cp,gas	501.68	J/mol×K	353.78	Calculated Property
Cp,gas	586.79	J/mol×K	434.56	Calculated Property
Cp,gas	662.77	J/mol×K	515.33	Calculated Property
Cp,gas	729.98	J/mol×K	596.11	Calculated Property
Cp,gas	788.77	J/mol×K	676.89	Calculated Property
Cp,gas	839.50	J/mol×K	757.67	Calculated Property
Cp,gas	882.53	J/mol×K	838.44	Calculated Property
Cp,gas	918.20	J/mol×K	919.22	Calculated Property
Cp,gas	946.88	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013786; 0.0000622]	Pa×s	[408.76; 702.24]	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			-1.40015e+01
Coefficient B			3.03088e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			408.76
Temperature range, max.			702.24
η	0.0013786	Pa×s	408.76	Calculated Property
η	0.0007971	Pa×s	441.37	Calculated Property
η	0.0004970	Pa×s	473.98	Calculated Property
η	0.0003293	Pa×s	506.59	Calculated Property
η	0.0002293	Pa×s	539.20	Calculated Property
η	0.0001664	Pa×s	571.81	Calculated Property
η	0.0001250	Pa×s	604.42	Calculated Property
η	0.0000967	Pa×s	637.03	Calculated Property
η	0.0000767	Pa×s	669.64	Calculated Property
η	0.0000622	Pa×s	702.24	Calculated Property

Similar Compounds

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