Chemical Properties of Dimethylmalonic acid, octyl 1-phenyl-2-(cyclohex-2-enyl)ethyl ester

InChI

InChI=1S/C27H40O4/c1-4-5-6-7-8-15-20-30-25(28)27(2,3)26(29)31-24(23-18-13-10-14-19-23)21-22-16-11-9-12-17-22/h10-11,13-14,16,18-19,22,24H,4-9,12,15,17,20-21H2,1-3H3

InChI Key

XFBAGDLWFUZFGA-UHFFFAOYSA-N

Formula

C27H40O4

SMILES

CCCCCCCCOC(=O)C(C)(C)C(=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).
• 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

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	[507.30; 1265.76]	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			-8.87220e+01
Coefficient B			2.57816e+00
Coefficient C			-1.53028e-03
Coefficient D			3.06600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	507.30	J/mol×K	273.00	Calculated Property
Cp,gas	645.42	J/mol×K	353.78	Calculated Property
Cp,gas	767.82	J/mol×K	434.56	Calculated Property
Cp,gas	875.46	J/mol×K	515.33	Calculated Property
Cp,gas	969.31	J/mol×K	596.11	Calculated Property
Cp,gas	1050.35	J/mol×K	676.89	Calculated Property
Cp,gas	1119.55	J/mol×K	757.67	Calculated Property
Cp,gas	1177.87	J/mol×K	838.44	Calculated Property
Cp,gas	1226.28	J/mol×K	919.22	Calculated Property
Cp,gas	1265.76	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005317; 0.0000217]	Pa×s	[500.69; 839.22]	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			-1.54734e+01
Coefficient B			3.97249e+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.			500.69
Temperature range, max.			839.22
η	0.0005317	Pa×s	500.69	Calculated Property
η	0.0003054	Pa×s	538.30	Calculated Property
η	0.0001886	Pa×s	575.92	Calculated Property
η	0.0001236	Pa×s	613.53	Calculated Property
η	0.0000850	Pa×s	651.15	Calculated Property
η	0.0000609	Pa×s	688.76	Calculated Property
η	0.0000452	Pa×s	726.37	Calculated Property
η	0.0000345	Pa×s	763.99	Calculated Property
η	0.0000271	Pa×s	801.60	Calculated Property
η	0.0000217	Pa×s	839.22	Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, octyl 1-phenyl-2-(cyclohex-2-enyl)ethyl 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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