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

InChI

InChI=1S/C21H28O4/c1-4-24-19(22)21(2,3)20(23)25-18(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h6-7,9-11,13-14,16,18H,4-5,8,12,15H2,1-3H3

InChI Key

ZBUBJFIHRVBRSG-UHFFFAOYSA-N

Formula

C21H28O4

SMILES

CCOC(=O)C(C)(C)C(=O)OC(CC1C=CCCC1)c1ccccc1

Molecular Weight¹

344.44

• 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	[380.02; 956.21]	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			-8.32680e+01
Coefficient B			2.00816e+00
Coefficient C			-1.20388e-03
Coefficient D			2.35200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	380.02	J/mol×K	273.00	Calculated Property
Cp,gas	486.91	J/mol×K	353.78	Calculated Property
Cp,gas	581.35	J/mol×K	434.56	Calculated Property
Cp,gas	664.08	J/mol×K	515.33	Calculated Property
Cp,gas	735.84	J/mol×K	596.11	Calculated Property
Cp,gas	797.39	J/mol×K	676.89	Calculated Property
Cp,gas	849.45	J/mol×K	757.67	Calculated Property
Cp,gas	892.78	J/mol×K	838.44	Calculated Property
Cp,gas	928.12	J/mol×K	919.22	Calculated Property
Cp,gas	956.21	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013205; 0.0000491]	Pa×s	[433.07; 744.46]	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			-1.44980e+01
Coefficient B			3.40753e+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.			433.07
Temperature range, max.			744.46
η	0.0013205	Pa×s	433.07	Calculated Property
η	0.0007378	Pa×s	467.67	Calculated Property
η	0.0004466	Pa×s	502.27	Calculated Property
η	0.0002885	Pa×s	536.87	Calculated Property
η	0.0001964	Pa×s	571.47	Calculated Property
η	0.0001397	Pa×s	606.07	Calculated Property
η	0.0001032	Pa×s	640.66	Calculated Property
η	0.0000785	Pa×s	675.26	Calculated Property
η	0.0000614	Pa×s	709.86	Calculated Property
η	0.0000491	Pa×s	744.46	Calculated Property

Similar Compounds

Find more compounds similar to Dimethylmalonic acid, ethyl 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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