Chemical Properties of 4-Butylbenzoic acid, 2-adamantyl ester

InChI

InChI=1S/C21H28O2/c1-2-3-4-14-5-7-17(8-6-14)21(22)23-20-18-10-15-9-16(12-18)13-19(20)11-15/h5-8,15-16,18-20H,2-4,9-13H2,1H3

InChI Key

XPXKHQKPWRXECF-UHFFFAOYSA-N

Formula

C21H28O2

SMILES

CCCCc1ccc(C(=O)OC2C3CC4CC(C3)CC2C4)cc1

Molecular Weight¹

312.45

• 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.
• 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

Cheméo can also estimate 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	[341.91; 943.59]	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			-1.54367e+02
Coefficient B			2.19572e+00
Coefficient C			-1.49156e-03
Coefficient D			3.93800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	341.91	J/mol×K	273.00	Calculated Property
Cp,gas	453.19	J/mol×K	353.78	Calculated Property
Cp,gas	550.45	J/mol×K	434.56	Calculated Property
Cp,gas	634.94	J/mol×K	515.33	Calculated Property
Cp,gas	707.92	J/mol×K	596.11	Calculated Property
Cp,gas	770.62	J/mol×K	676.89	Calculated Property
Cp,gas	824.30	J/mol×K	757.67	Calculated Property
Cp,gas	870.18	J/mol×K	838.44	Calculated Property
Cp,gas	909.54	J/mol×K	919.22	Calculated Property
Cp,gas	943.59	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0036545; 0.0018735]	Pa×s	[449.52; 704.36]	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			-7.45855e+00
Coefficient B			8.30150e+02
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.			449.52
Temperature range, max.			704.36
η	0.0036545	Pa×s	449.52	Calculated Property
η	0.0032757	Pa×s	477.84	Calculated Property
η	0.0029723	Pa×s	506.15	Calculated Property
η	0.0027249	Pa×s	534.47	Calculated Property
η	0.0025201	Pa×s	562.78	Calculated Property
η	0.0023482	Pa×s	591.10	Calculated Property
η	0.0022021	Pa×s	619.41	Calculated Property
η	0.0020768	Pa×s	647.73	Calculated Property
η	0.0019683	Pa×s	676.05	Calculated Property
η	0.0018735	Pa×s	704.36	Calculated Property

Similar Compounds

Find more compounds similar to 4-Butylbenzoic acid, 2-adamantyl 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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