Chemical Properties of Pimelic acid, (2-(cyclohexenyl-3)-1-phenyl)ethyl isobutyl ester

InChI

InChI=1S/C25H36O4/c1-20(2)19-28-24(26)16-10-5-11-17-25(27)29-23(22-14-8-4-9-15-22)18-21-12-6-3-7-13-21/h4,6,8-9,12,14-15,20-21,23H,3,5,7,10-11,13,16-19H2,1-2H3

InChI Key

MZPKZSHKVVDOAE-UHFFFAOYSA-N

Formula

C25H36O4

SMILES

CC(C)COC(=O)CCCCCC(=O)OC(CC1C=CCCC1)c1ccccc1

Molecular Weight¹

400.55

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	49.30	kJ/mol	Joback Calculated Property
logPoct/wat	6.167		Crippen Calculated Property
McVol	339.070	ml/mol	McGowan Calculated Property
Inp	[2880.00; 2880.00]
Inp	2880.00		NIST
Inp	2880.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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	[466.02; 1161.65]	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			-6.41130e+01
Coefficient B			2.26824e+00
Coefficient C			-1.25288e-03
Coefficient D			2.10400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	466.02	J/mol×K	273.00	Calculated Property
Cp,gas	590.85	J/mol×K	353.78	Calculated Property
Cp,gas	702.24	J/mol×K	434.56	Calculated Property
Cp,gas	800.86	J/mol×K	515.33	Calculated Property
Cp,gas	887.37	J/mol×K	596.11	Calculated Property
Cp,gas	962.44	J/mol×K	676.89	Calculated Property
Cp,gas	1026.74	J/mol×K	757.67	Calculated Property
Cp,gas	1080.93	J/mol×K	838.44	Calculated Property
Cp,gas	1125.68	J/mol×K	919.22	Calculated Property
Cp,gas	1161.65	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009399; 0.0000338]	Pa×s	[460.73; 805.36]	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			-1.47431e+01
Coefficient B			3.58145e+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.			460.73
Temperature range, max.			805.36
η	0.0009399	Pa×s	460.73	Calculated Property
η	0.0005177	Pa×s	499.02	Calculated Property
η	0.0003104	Pa×s	537.31	Calculated Property
η	0.0001992	Pa×s	575.61	Calculated Property
η	0.0001351	Pa×s	613.90	Calculated Property
η	0.0000959	Pa×s	652.19	Calculated Property
η	0.0000708	Pa×s	690.48	Calculated Property
η	0.0000539	Pa×s	728.78	Calculated Property
η	0.0000422	Pa×s	767.07	Calculated Property
η	0.0000338	Pa×s	805.36	Calculated Property

Similar Compounds

Find more compounds similar to Pimelic acid, (2-(cyclohexenyl-3)-1-phenyl)ethyl isobutyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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