Chemical Properties of Glutaric acid, 4-chloro-3-methylphenyl 2,4,4-trimethylpentyl ester

InChI

InChI=1S/C20H29ClO4/c1-14(12-20(3,4)5)13-24-18(22)7-6-8-19(23)25-16-9-10-17(21)15(2)11-16/h9-11,14H,6-8,12-13H2,1-5H3

InChI Key

ZRAYAHCJHGISPV-UHFFFAOYSA-N

Formula

C20H29ClO4

SMILES

Cc1cc(OC(=O)CCCC(=O)OCC(C)CC(C)(C)C)ccc1Cl

Molecular Weight¹

368.89

• 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°	42.82	kJ/mol	Joback Calculated Property
logPoct/wat	5.340		Crippen Calculated Property
McVol	296.020	ml/mol	McGowan Calculated Property
Inp	[2523.00; 2523.00]
Inp	2523.00		NIST
Inp	2523.00		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	[421.91; 953.04]	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			1.69550e+01
Coefficient B			1.73490e+00
Coefficient C			-9.67520e-04
Coefficient D			1.68700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	421.91	J/mol×K	273.00	Calculated Property
Cp,gas	517.10	J/mol×K	353.78	Calculated Property
Cp,gas	602.00	J/mol×K	434.56	Calculated Property
Cp,gas	677.15	J/mol×K	515.33	Calculated Property
Cp,gas	743.08	J/mol×K	596.11	Calculated Property
Cp,gas	800.31	J/mol×K	676.89	Calculated Property
Cp,gas	849.39	J/mol×K	757.67	Calculated Property
Cp,gas	890.85	J/mol×K	838.44	Calculated Property
Cp,gas	925.22	J/mol×K	919.22	Calculated Property
Cp,gas	953.04	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006445; 0.0000478]	Pa×s	[468.62; 736.36]	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			-1.45035e+01
Coefficient B			3.35366e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			468.62
Temperature range, max.			736.36
η	0.0006445	Pa×s	468.62	Calculated Property
η	0.0004204	Pa×s	498.37	Calculated Property
η	0.0002878	Pa×s	528.12	Calculated Property
η	0.0002051	Pa×s	557.87	Calculated Property
η	0.0001513	Pa×s	587.62	Calculated Property
η	0.0001149	Pa×s	617.37	Calculated Property
η	0.0000895	Pa×s	647.12	Calculated Property
η	0.0000713	Pa×s	676.87	Calculated Property
η	0.0000579	Pa×s	706.61	Calculated Property
η	0.0000478	Pa×s	736.36	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 4-chloro-3-methylphenyl 2,4,4-trimethylpentyl 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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