Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, 4-methyl, dimethyl ester

InChI

InChI=1S/C11H18O4/c1-7-4-5-8(10(12)14-2)9(6-7)11(13)15-3/h7-9H,4-6H2,1-3H3

InChI Key

GADRQTDSMCWRTB-UHFFFAOYSA-N

Formula

C11H18O4

SMILES

COC(=O)C1CCC(C)CC1C(=O)OC

Molecular Weight¹

214.26

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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
ΔfH°gas	-803.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.96	kJ/mol	Joback Calculated Property
ΔvapH°	77.36	kJ/mol	Relay (1.0) Calculated Property
IE	9.73	eV	Relay (1.0) Calculated Property
log10WS	-2.42		Relay (1.0) Calculated Property
logPoct/wat	1.385		Crippen Calculated Property
McVol	169.870	ml/mol	McGowan Calculated Property
Inp	[1403.00; 1427.00]
Inp	1403.00		NIST
Inp	1410.00		NIST
Inp	1418.00		NIST
Inp	1427.00		NIST
Inp	1403.00		NIST
Tboil	512.54	K	Relay (1.0) Calculated Property
Tc	729.02	K	Relay (1.0) Calculated Property
Tfus	288.51	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, 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	[237.92; 601.44]	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			-1.00200e+01
Coefficient B			1.00836e+00
Coefficient C			-3.55600e-04
Coefficient D			-4.13000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	237.92	J/mol×K	273.00	Calculated Property
Cp,gas	300.38	J/mol×K	353.78	Calculated Property
Cp,gas	357.63	J/mol×K	434.56	Calculated Property
Cp,gas	409.53	J/mol×K	515.33	Calculated Property
Cp,gas	455.96	J/mol×K	596.11	Calculated Property
Cp,gas	496.79	J/mol×K	676.89	Calculated Property
Cp,gas	531.88	J/mol×K	757.67	Calculated Property
Cp,gas	561.11	J/mol×K	838.44	Calculated Property
Cp,gas	584.34	J/mol×K	919.22	Calculated Property
Cp,gas	601.44	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0034719; 0.0002350]	Pa×s	[297.29; 546.80]	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			-1.15648e+01
Coefficient B			1.75453e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			297.29
Temperature range, max.			546.80
η	0.0034719	Pa×s	297.29	Calculated Property
η	0.0020986	Pa×s	325.01	Calculated Property
η	0.0013730	Pa×s	352.74	Calculated Property
η	0.0009556	Pa×s	380.46	Calculated Property
η	0.0006986	Pa×s	408.18	Calculated Property
η	0.0005315	Pa×s	435.91	Calculated Property
η	0.0004178	Pa×s	463.63	Calculated Property
η	0.0003375	Pa×s	491.35	Calculated Property
η	0.0002789	Pa×s	519.07	Calculated Property
η	0.0002350	Pa×s	546.80	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, 4-methyl, dimethyl 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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