Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, 3-methylbut-2-yl pentadecyl ester

InChI

InChI=1S/C28H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31-27(29)25-20-17-18-21-26(25)28(30)32-24(4)23(2)3/h23-26H,5-22H2,1-4H3

InChI Key

GODPKWBFJFURBF-UHFFFAOYSA-N

Formula

C28H52O4

SMILES

CCCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OC(C)C(C)C

Molecular Weight¹

452.72

• 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).
• 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°	62.87	kJ/mol	Joback Calculated Property
ΔvapH°	124.24	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.57		Relay (1.0) Calculated Property
logPoct/wat	8.015		Crippen Calculated Property
McVol	409.400	ml/mol	McGowan Calculated Property
Inp	[3067.00; 3067.00]
Inp	3067.00		NIST
Inp	3067.00		NIST
Tboil	667.03	K	Relay (1.0) Calculated Property
Tfus	312.84	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	[595.66; 1472.90]	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			-3.47760e+01
Coefficient B			2.66168e+00
Coefficient C			-1.34220e-03
Coefficient D			1.88200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	595.66	J/mol×K	273.00	Calculated Property
Cp,gas	747.21	J/mol×K	353.78	Calculated Property
Cp,gas	883.86	J/mol×K	434.56	Calculated Property
Cp,gas	1006.19	J/mol×K	515.33	Calculated Property
Cp,gas	1114.80	J/mol×K	596.11	Calculated Property
Cp,gas	1210.29	J/mol×K	676.89	Calculated Property
Cp,gas	1293.25	J/mol×K	757.67	Calculated Property
Cp,gas	1364.27	J/mol×K	838.44	Calculated Property
Cp,gas	1423.96	J/mol×K	919.22	Calculated Property
Cp,gas	1472.90	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008642; 0.0000254]	Pa×s	[463.12; 832.91]	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			-1.49967e+01
Coefficient B			3.67858e+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.			463.12
Temperature range, max.			832.91
η	0.0008642	Pa×s	463.12	Calculated Property
η	0.0004524	Pa×s	504.21	Calculated Property
η	0.0002611	Pa×s	545.29	Calculated Property
η	0.0001627	Pa×s	586.38	Calculated Property
η	0.0001079	Pa×s	627.47	Calculated Property
η	0.0000753	Pa×s	668.56	Calculated Property
η	0.0000547	Pa×s	709.64	Calculated Property
η	0.0000412	Pa×s	750.73	Calculated Property
η	0.0000320	Pa×s	791.82	Calculated Property
η	0.0000254	Pa×s	832.91	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, 3-methylbut-2-yl pentadecyl 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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