Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, butyl (2-chlorocyclohexyl)methyl ester

InChI

InChI=1S/C19H31ClO4/c1-2-3-12-23-18(21)15-9-5-6-10-16(15)19(22)24-13-14-8-4-7-11-17(14)20/h14-17H,2-13H2,1H3

InChI Key

XFPHHUMJZXFZPD-UHFFFAOYSA-N

Formula

C19H31ClO4

SMILES

CCCCOC(=O)C1CCCCC1C(=O)OCC1CCCCC1Cl

Molecular Weight¹

358.90

• 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°	43.71	kJ/mol	Joback Calculated Property
logPoct/wat	4.477		Crippen Calculated Property
McVol	283.970	ml/mol	McGowan Calculated Property
Inp	[2507.00; 2507.00]
Inp	2507.00		NIST
Inp	2507.00		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	[382.92; 1007.51]	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			-7.00060e+01
Coefficient B			1.89722e+00
Coefficient C			-8.92200e-04
Coefficient D			7.25000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	382.92	J/mol×K	273.00	Calculated Property
Cp,gas	492.73	J/mol×K	353.78	Calculated Property
Cp,gas	591.91	J/mol×K	434.56	Calculated Property
Cp,gas	680.68	J/mol×K	515.33	Calculated Property
Cp,gas	759.26	J/mol×K	596.11	Calculated Property
Cp,gas	827.90	J/mol×K	676.89	Calculated Property
Cp,gas	886.81	J/mol×K	757.67	Calculated Property
Cp,gas	936.23	J/mol×K	838.44	Calculated Property
Cp,gas	976.39	J/mol×K	919.22	Calculated Property
Cp,gas	1007.51	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017297; 0.0001137]	Pa×s	[424.75; 722.88]	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			-1.29599e+01
Coefficient B			2.80340e+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.			424.75
Temperature range, max.			722.88
η	0.0017297	Pa×s	424.75	Calculated Property
η	0.0010730	Pa×s	457.88	Calculated Property
η	0.0007099	Pa×s	491.00	Calculated Property
η	0.0004949	Pa×s	524.13	Calculated Property
η	0.0003601	Pa×s	557.25	Calculated Property
η	0.0002715	Pa×s	590.38	Calculated Property
η	0.0002110	Pa×s	623.50	Calculated Property
η	0.0001682	Pa×s	656.63	Calculated Property
η	0.0001370	Pa×s	689.75	Calculated Property
η	0.0001137	Pa×s	722.88	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, butyl (2-chlorocyclohexyl)methyl 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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