Chemical Properties of 1,2-Cyclohexanedicarboxylic acid, decyl 3-methylphenyl ester

InChI

InChI=1S/C25H38O4/c1-3-4-5-6-7-8-9-12-18-28-24(26)22-16-10-11-17-23(22)25(27)29-21-15-13-14-20(2)19-21/h13-15,19,22-23H,3-12,16-18H2,1-2H3

InChI Key

JVSSVWTXKDONDH-UHFFFAOYSA-N

Formula

C25H38O4

SMILES

CCCCCCCCCCOC(=O)C1CCCCC1C(=O)Oc1cccc(C)c1

Molecular Weight¹

402.57

• 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°	55.80	kJ/mol	Joback Calculated Property
IE	8.52	eV	Relay (1.0) Calculated Property
logPoct/wat	6.391		Crippen Calculated Property
McVol	343.370	ml/mol	McGowan Calculated Property
Inp	[2932.00; 2932.00]
Inp	2932.00		NIST
Inp	2932.00		NIST
Tboil	682.62	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	[477.94; 1195.49]	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			-4.82910e+01
Coefficient B			2.22644e+00
Coefficient C			-1.13676e-03
Coefficient D			1.54100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	477.94	J/mol×K	273.00	Calculated Property
Cp,gas	603.92	J/mol×K	353.78	Calculated Property
Cp,gas	717.20	J/mol×K	434.56	Calculated Property
Cp,gas	818.27	J/mol×K	515.33	Calculated Property
Cp,gas	907.61	J/mol×K	596.11	Calculated Property
Cp,gas	985.71	J/mol×K	676.89	Calculated Property
Cp,gas	1053.07	J/mol×K	757.67	Calculated Property
Cp,gas	1110.15	J/mol×K	838.44	Calculated Property
Cp,gas	1157.47	J/mol×K	919.22	Calculated Property
Cp,gas	1195.49	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006048; 0.0000484]	Pa×s	[498.25; 804.74]	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			-1.40391e+01
Coefficient B			3.30262e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			498.25
Temperature range, max.			804.74
η	0.0006048	Pa×s	498.25	Calculated Property
η	0.0003957	Pa×s	532.30	Calculated Property
η	0.0002725	Pa×s	566.36	Calculated Property
η	0.0001958	Pa×s	600.41	Calculated Property
η	0.0001457	Pa×s	634.47	Calculated Property
η	0.0001118	Pa×s	668.52	Calculated Property
η	0.0000880	Pa×s	702.58	Calculated Property
η	0.0000708	Pa×s	736.63	Calculated Property
η	0.0000581	Pa×s	770.69	Calculated Property
η	0.0000484	Pa×s	804.74	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, decyl 3-methylphenyl 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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