Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, di(3-methylphenyl) ester

InChI

InChI=1S/C22H24O4/c1-15-7-5-9-17(13-15)25-21(23)19-11-3-4-12-20(19)22(24)26-18-10-6-8-16(2)14-18/h5-10,13-14,19-20H,3-4,11-12H2,1-2H3

InChI Key

NDSUOXWAUCFZEK-UHFFFAOYSA-N

Formula

C22H24O4

SMILES

Cc1cccc(OC(=O)C2CCCCC2C(=O)Oc2cccc(C)c2)c1

Molecular Weight¹

352.42

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	41.68	kJ/mol	Joback Calculated Property
IE	8.19	eV	Relay (1.0) Calculated Property
log10WS	-5.57		Relay (1.0) Calculated Property
logPoct/wat	4.621		Crippen Calculated Property
McVol	277.340	ml/mol	McGowan Calculated Property
Inp	[2759.00; 2759.00]
Inp	2759.00		NIST
Inp	2759.00		NIST
Tboil	680.24	K	Relay (1.0) Calculated Property
Tc	965.06	K	Relay (1.0) Calculated Property
Tfus	371.17	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[359.59; 919.15]	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			-6.51700e+01
Coefficient B			1.80304e+00
Coefficient C			-9.37720e-04
Coefficient D			1.19000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	359.59	J/mol×K	273.00	Calculated Property
Cp,gas	460.61	J/mol×K	353.78	Calculated Property
Cp,gas	551.04	J/mol×K	434.56	Calculated Property
Cp,gas	631.25	J/mol×K	515.33	Calculated Property
Cp,gas	701.63	J/mol×K	596.11	Calculated Property
Cp,gas	762.55	J/mol×K	676.89	Calculated Property
Cp,gas	814.39	J/mol×K	757.67	Calculated Property
Cp,gas	857.51	J/mol×K	838.44	Calculated Property
Cp,gas	892.31	J/mol×K	919.22	Calculated Property
Cp,gas	919.15	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006107; 0.0000676]	Pa×s	[503.38; 797.77]	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			-1.33651e+01
Coefficient B			3.00230e+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.			503.38
Temperature range, max.			797.77
η	0.0006107	Pa×s	503.38	Calculated Property
η	0.0004244	Pa×s	536.09	Calculated Property
η	0.0003076	Pa×s	568.80	Calculated Property
η	0.0002308	Pa×s	601.51	Calculated Property
η	0.0001784	Pa×s	634.22	Calculated Property
η	0.0001415	Pa×s	666.93	Calculated Property
η	0.0001146	Pa×s	699.64	Calculated Property
η	0.0000946	Pa×s	732.35	Calculated Property
η	0.0000794	Pa×s	765.06	Calculated Property
η	0.0000676	Pa×s	797.77	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, di(3-methylphenyl) 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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