Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, 2-chlorophenyl ethyl ester

InChI

InChI=1S/C16H19ClO4/c1-2-20-15(18)11-7-3-4-8-12(11)16(19)21-14-10-6-5-9-13(14)17/h5-6,9-12H,2-4,7-8H2,1H3

InChI Key

FNDHBEDDCVHTDY-UHFFFAOYSA-N

Formula

C16H19ClO4

SMILES

CCOC(=O)C1CCCCC1C(=O)Oc1ccccc1Cl

Molecular Weight¹

310.77

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	36.69	kJ/mol	Joback Calculated Property
IE	8.63	eV	Relay (1.0) Calculated Property
logPoct/wat	3.615		Crippen Calculated Property
McVol	228.800	ml/mol	McGowan Calculated Property
Inp	[2199.00; 2199.00]
Inp	2199.00		NIST
Inp	2199.00		NIST
Tboil	611.42	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[300.42; 739.44]	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			-2.72190e+01
Coefficient B			1.37822e+00
Coefficient C			-6.67560e-04
Coefficient D			5.60000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	300.42	J/mol×K	273.00	Calculated Property
Cp,gas	379.29	J/mol×K	353.78	Calculated Property
Cp,gas	450.23	J/mol×K	434.56	Calculated Property
Cp,gas	513.40	J/mol×K	515.33	Calculated Property
Cp,gas	569.00	J/mol×K	596.11	Calculated Property
Cp,gas	617.19	J/mol×K	676.89	Calculated Property
Cp,gas	658.15	J/mol×K	757.67	Calculated Property
Cp,gas	692.06	J/mol×K	838.44	Calculated Property
Cp,gas	719.10	J/mol×K	919.22	Calculated Property
Cp,gas	739.44	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012990; 0.0001196]	Pa×s	[426.74; 696.70]	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			-1.28009e+01
Coefficient B			2.62650e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			426.74
Temperature range, max.			696.70
η	0.0012990	Pa×s	426.74	Calculated Property
η	0.0008671	Pa×s	456.74	Calculated Property
η	0.0006084	Pa×s	486.73	Calculated Property
η	0.0004448	Pa×s	516.73	Calculated Property
η	0.0003365	Pa×s	546.72	Calculated Property
η	0.0002621	Pa×s	576.72	Calculated Property
η	0.0002093	Pa×s	606.71	Calculated Property
η	0.0001707	Pa×s	636.71	Calculated Property
η	0.0001418	Pa×s	666.71	Calculated Property
η	0.0001196	Pa×s	696.70	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, 2-chlorophenyl 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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