Chemical Properties of Pimelic acid, 4-methyl-2-pentyl 3-phenylpropyl ester

InChI

InChI=1S/C22H34O4/c1-18(2)17-19(3)26-22(24)15-9-5-8-14-21(23)25-16-10-13-20-11-6-4-7-12-20/h4,6-7,11-12,18-19H,5,8-10,13-17H2,1-3H3

InChI Key

GXAGWHDYQDXRMW-UHFFFAOYSA-N

Formula

C22H34O4

SMILES

CC(C)CC(C)OC(=O)CCCCCC(=O)OCCCc1ccccc1

Molecular Weight¹

362.50

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• 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°	48.47	kJ/mol	Joback Calculated Property
ΔvapH°	108.04	kJ/mol	Relay (1.0) Calculated Property
IE	8.72	eV	Relay (1.0) Calculated Property
logPoct/wat	5.091		Crippen Calculated Property
McVol	311.960	ml/mol	McGowan Calculated Property
Pc	1131.38	kPa	Joback Calculated Property
Inp	[2584.00; 2584.00]
Inp	2584.00		NIST
Inp	2584.00		NIST
Tboil	646.67	K	Relay (1.0) Calculated Property
Tfus	278.37	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation 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	[446.97; 1053.10]	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			-3.56100e+00
Coefficient B			1.91716e+00
Coefficient C			-1.02140e-03
Coefficient D			1.60900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	446.97	J/mol×K	273.00	Calculated Property
Cp,gas	553.97	J/mol×K	353.78	Calculated Property
Cp,gas	649.88	J/mol×K	434.56	Calculated Property
Cp,gas	735.18	J/mol×K	515.33	Calculated Property
Cp,gas	810.41	J/mol×K	596.11	Calculated Property
Cp,gas	876.06	J/mol×K	676.89	Calculated Property
Cp,gas	932.65	J/mol×K	757.67	Calculated Property
Cp,gas	980.68	J/mol×K	838.44	Calculated Property
Cp,gas	1020.66	J/mol×K	919.22	Calculated Property
Cp,gas	1053.10	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013557; 0.0000483]	Pa×s	[418.78; 730.92]	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			-1.44129e+01
Coefficient B			3.27046e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			418.78
Temperature range, max.			730.92
η	0.0013557	Pa×s	418.78	Calculated Property
η	0.0007460	Pa×s	453.46	Calculated Property
η	0.0004469	Pa×s	488.14	Calculated Property
η	0.0002865	Pa×s	522.83	Calculated Property
η	0.0001942	Pa×s	557.51	Calculated Property
η	0.0001377	Pa×s	592.19	Calculated Property
η	0.0001015	Pa×s	626.87	Calculated Property
η	0.0000772	Pa×s	661.56	Calculated Property
η	0.0000603	Pa×s	696.24	Calculated Property
η	0.0000483	Pa×s	730.92	Calculated Property

Similar Compounds

Find more compounds similar to Pimelic acid, 4-methyl-2-pentyl 3-phenylpropyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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