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

InChI

InChI=1S/C19H26O4/c1-3-4-12-22-18(20)16-10-5-6-11-17(16)19(21)23-15-9-7-8-14(2)13-15/h7-9,13,16-17H,3-6,10-12H2,1-2H3

InChI Key

NAGMLVKRIOMGDD-UHFFFAOYSA-N

Formula

C19H26O4

SMILES

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

Molecular Weight¹

318.41

• 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).
• 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°	40.26	kJ/mol	Joback Calculated Property
IE	8.42	eV	Relay (1.0) Calculated Property
log10WS	-4.79		Relay (1.0) Calculated Property
logPoct/wat	4.050		Crippen Calculated Property
McVol	258.830	ml/mol	McGowan Calculated Property
Inp	[2325.00; 2325.00]
Inp	2325.00		NIST
Inp	2325.00		NIST
Tboil	639.19	K	Relay (1.0) Calculated Property
Tfus	303.20	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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	[350.66; 885.94]	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			-4.28370e+01
Coefficient B			1.65644e+00
Coefficient C			-8.10360e-04
Coefficient D			8.27000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	350.66	J/mol×K	273.00	Calculated Property
Cp,gas	445.41	J/mol×K	353.78	Calculated Property
Cp,gas	530.74	J/mol×K	434.56	Calculated Property
Cp,gas	606.89	J/mol×K	515.33	Calculated Property
Cp,gas	674.14	J/mol×K	596.11	Calculated Property
Cp,gas	732.75	J/mol×K	676.89	Calculated Property
Cp,gas	782.97	J/mol×K	757.67	Calculated Property
Cp,gas	825.07	J/mol×K	838.44	Calculated Property
Cp,gas	859.30	J/mol×K	919.22	Calculated Property
Cp,gas	885.94	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012037; 0.0000986]	Pa×s	[430.63; 710.09]	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			-1.30797e+01
Coefficient B			2.73766e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			430.63
Temperature range, max.			710.09
η	0.0012037	Pa×s	430.63	Calculated Property
η	0.0007850	Pa×s	461.68	Calculated Property
η	0.0005402	Pa×s	492.73	Calculated Property
η	0.0003886	Pa×s	523.78	Calculated Property
η	0.0002900	Pa×s	554.83	Calculated Property
η	0.0002233	Pa×s	585.89	Calculated Property
η	0.0001765	Pa×s	616.94	Calculated Property
η	0.0001427	Pa×s	647.99	Calculated Property
η	0.0001176	Pa×s	679.04	Calculated Property
η	0.0000986	Pa×s	710.09	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Cyclohexanedicarboxylic acid, butyl 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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