Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, isobutyl 2,4,6-trichlorophenyl ester

InChI

InChI=1S/C18H21Cl3O4/c1-10(2)9-24-17(22)12-5-3-4-6-13(12)18(23)25-16-14(20)7-11(19)8-15(16)21/h7-8,10,12-13H,3-6,9H2,1-2H3

InChI Key

JWLXFBMPAPOBSF-UHFFFAOYSA-N

Formula

C18H21Cl3O4

SMILES

CC(C)COC(=O)C1CCCCC1C(=O)Oc1c(Cl)cc(Cl)cc1Cl

Molecular Weight¹

407.72

• 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).
• 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°	45.96	kJ/mol	Joback Calculated Property
logPoct/wat	5.558		Crippen Calculated Property
McVol	281.460	ml/mol	McGowan Calculated Property
Inp	[2637.00; 2637.00]
Inp	2637.00		NIST
Inp	2637.00		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, Ionization energy, 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	[374.45; 853.62]	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			2.36610e+01
Coefficient B			1.46874e+00
Coefficient C			-6.86280e-04
Coefficient D			4.75000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	374.45	J/mol×K	273.00	Calculated Property
Cp,gas	459.48	J/mol×K	353.78	Calculated Property
Cp,gas	536.21	J/mol×K	434.56	Calculated Property
Cp,gas	604.80	J/mol×K	515.33	Calculated Property
Cp,gas	665.39	J/mol×K	596.11	Calculated Property
Cp,gas	718.13	J/mol×K	676.89	Calculated Property
Cp,gas	763.17	J/mol×K	757.67	Calculated Property
Cp,gas	800.67	J/mol×K	838.44	Calculated Property
Cp,gas	830.77	J/mol×K	919.22	Calculated Property
Cp,gas	853.62	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005508; 0.0000712]	Pa×s	[519.16; 790.82]	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			-1.34614e+01
Coefficient B			3.09276e+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.			519.16
Temperature range, max.			790.82
η	0.0005508	Pa×s	519.16	Calculated Property
η	0.0003970	Pa×s	549.34	Calculated Property
η	0.0002961	Pa×s	579.53	Calculated Property
η	0.0002274	Pa×s	609.71	Calculated Property
η	0.0001790	Pa×s	639.90	Calculated Property
η	0.0001440	Pa×s	670.08	Calculated Property
η	0.0001180	Pa×s	700.27	Calculated Property
η	0.0000983	Pa×s	730.45	Calculated Property
η	0.0000831	Pa×s	760.63	Calculated Property
η	0.0000712	Pa×s	790.82	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, isobutyl 2,4,6-trichlorophenyl 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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