Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, heptyl 2-methylbutyl ester

InChI

InChI=1S/C20H36O4/c1-4-6-7-8-11-14-23-19(21)17-12-9-10-13-18(17)20(22)24-15-16(3)5-2/h16-18H,4-15H2,1-3H3

InChI Key

IEIFHCNXAFLDNG-UHFFFAOYSA-N

Formula

C20H36O4

SMILES

CCCCCCCOC(=O)C1CCCCC1C(=O)OCC(C)CC

Molecular Weight¹

340.50

• 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	45.68	kJ/mol	Joback Calculated Property
ΔvapH°	95.97	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.23		Relay (1.0) Calculated Property
logPoct/wat	4.896		Crippen Calculated Property
McVol	296.680	ml/mol	McGowan Calculated Property
Inp	[2274.00; 2274.00]
Inp	2274.00		NIST
Inp	2274.00		NIST
Tboil	621.60	K	Relay (1.0) Calculated Property
Tfus	260.46	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[426.26; 1059.64]	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			-2.58220e+01
Coefficient B			1.89576e+00
Coefficient C			-9.03800e-04
Coefficient D			9.35000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	426.26	J/mol×K	273.00	Calculated Property
Cp,gas	535.88	J/mol×K	353.78	Calculated Property
Cp,gas	634.99	J/mol×K	434.56	Calculated Property
Cp,gas	723.90	J/mol×K	515.33	Calculated Property
Cp,gas	802.90	J/mol×K	596.11	Calculated Property
Cp,gas	872.29	J/mol×K	676.89	Calculated Property
Cp,gas	932.37	J/mol×K	757.67	Calculated Property
Cp,gas	983.42	J/mol×K	838.44	Calculated Property
Cp,gas	1025.74	J/mol×K	919.22	Calculated Property
Cp,gas	1059.64	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0022142; 0.0000873]	Pa×s	[387.96; 685.92]	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			-1.35556e+01
Coefficient B			2.88748e+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.			387.96
Temperature range, max.			685.92
η	0.0022142	Pa×s	387.96	Calculated Property
η	0.0012333	Pa×s	421.07	Calculated Property
η	0.0007482	Pa×s	454.17	Calculated Property
η	0.0004857	Pa×s	487.28	Calculated Property
η	0.0003332	Pa×s	520.38	Calculated Property
η	0.0002391	Pa×s	553.49	Calculated Property
η	0.0001781	Pa×s	586.60	Calculated Property
η	0.0001369	Pa×s	619.70	Calculated Property
η	0.0001081	Pa×s	652.81	Calculated Property
η	0.0000873	Pa×s	685.92	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, heptyl 2-methylbutyl 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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