Chemical Properties of Pimelic acid, (2-(cyclohexenyl-3)-1-phenyl)ethyl 4-methyl-2-pentyl ester

InChI

InChI=1S/C27H40O4/c1-21(2)19-22(3)30-26(28)17-11-6-12-18-27(29)31-25(24-15-9-5-10-16-24)20-23-13-7-4-8-14-23/h5,7,9-10,13,15-16,21-23,25H,4,6,8,11-12,14,17-20H2,1-3H3

InChI Key

GYBQNAJPOCOMCO-UHFFFAOYSA-N

Formula

C27H40O4

SMILES

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

Molecular Weight¹

428.61

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	50.95	kJ/mol	Joback Calculated Property
IE	8.47	eV	Relay (1.0) Calculated Property
logPoct/wat	6.946		Crippen Calculated Property
McVol	367.250	ml/mol	McGowan Calculated Property
Inp	[2979.00; 2979.00]
Inp	2979.00		NIST
Inp	2979.00		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, 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	[508.13; 1265.37]	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			-6.76130e+01
Coefficient B			2.46416e+00
Coefficient C			-1.36488e-03
Coefficient D			2.33700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	508.13	J/mol×K	273.00	Calculated Property
Cp,gas	643.67	J/mol×K	353.78	Calculated Property
Cp,gas	764.64	J/mol×K	434.56	Calculated Property
Cp,gas	871.77	J/mol×K	515.33	Calculated Property
Cp,gas	965.80	J/mol×K	596.11	Calculated Property
Cp,gas	1047.47	J/mol×K	676.89	Calculated Property
Cp,gas	1117.52	J/mol×K	757.67	Calculated Property
Cp,gas	1176.70	J/mol×K	838.44	Calculated Property
Cp,gas	1225.73	J/mol×K	919.22	Calculated Property
Cp,gas	1265.37	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008449; 0.0000231]	Pa×s	[468.27; 840.46]	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			-1.52074e+01
Coefficient B			3.80759e+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.			468.27
Temperature range, max.			840.46
η	0.0008449	Pa×s	468.27	Calculated Property
η	0.0004368	Pa×s	509.62	Calculated Property
η	0.0002493	Pa×s	550.98	Calculated Property
η	0.0001539	Pa×s	592.33	Calculated Property
η	0.0001012	Pa×s	633.69	Calculated Property
η	0.0000700	Pa×s	675.04	Calculated Property
η	0.0000506	Pa×s	716.40	Calculated Property
η	0.0000378	Pa×s	757.75	Calculated Property
η	0.0000292	Pa×s	799.11	Calculated Property
η	0.0000231	Pa×s	840.46	Calculated Property

Similar Compounds

Find more compounds similar to Pimelic acid, (2-(cyclohexenyl-3)-1-phenyl)ethyl 4-methyl-2-pentyl 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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