Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, cyclohex-3-enylmethyl hexyl ester

InChI

InChI=1S/C21H34O4/c1-2-3-4-10-15-24-20(22)18-13-8-9-14-19(18)21(23)25-16-17-11-6-5-7-12-17/h5-6,17-19H,2-4,7-16H2,1H3

InChI Key

GQFLOEOTHCQOOA-UHFFFAOYSA-N

Formula

C21H34O4

SMILES

CCCCCCOC(=O)C1CCCCC1C(=O)OCC1CC=CCC1

Molecular Weight¹

350.49

• 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°	44.85	kJ/mol	Joback Calculated Property
IE	8.97	eV	Relay (1.0) Calculated Property
logPoct/wat	4.816		Crippen Calculated Property
McVol	295.610	ml/mol	McGowan Calculated Property
Inp	[2513.00; 2513.00]
Inp	2513.00		NIST
Inp	2513.00		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	[403.20; 1064.47]	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			-8.28740e+01
Coefficient B			2.05092e+00
Coefficient C			-1.02328e-03
Coefficient D			1.19700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	403.20	J/mol×K	273.00	Calculated Property
Cp,gas	519.92	J/mol×K	353.78	Calculated Property
Cp,gas	624.95	J/mol×K	434.56	Calculated Property
Cp,gas	718.66	J/mol×K	515.33	Calculated Property
Cp,gas	801.44	J/mol×K	596.11	Calculated Property
Cp,gas	873.65	J/mol×K	676.89	Calculated Property
Cp,gas	935.68	J/mol×K	757.67	Calculated Property
Cp,gas	987.91	J/mol×K	838.44	Calculated Property
Cp,gas	1030.71	J/mol×K	919.22	Calculated Property
Cp,gas	1064.47	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0016827; 0.0000878]	Pa×s	[422.37; 727.83]	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			-1.34246e+01
Coefficient B			2.97233e+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.			422.37
Temperature range, max.			727.83
η	0.0016827	Pa×s	422.37	Calculated Property
η	0.0009970	Pa×s	456.31	Calculated Property
η	0.0006351	Pa×s	490.25	Calculated Property
η	0.0004289	Pa×s	524.19	Calculated Property
η	0.0003038	Pa×s	558.13	Calculated Property
η	0.0002239	Pa×s	592.07	Calculated Property
η	0.0001705	Pa×s	626.01	Calculated Property
η	0.0001336	Pa×s	659.95	Calculated Property
η	0.0001072	Pa×s	693.89	Calculated Property
η	0.0000878	Pa×s	727.83	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, cyclohex-3-enylmethyl hexyl 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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