Chemical Properties of Glutaric acid, (2-methylcyclohex-1-enyl)methyl 3-chlorophenyl ester

InChI

InChI=1S/C19H23ClO4/c1-14-6-2-3-7-15(14)13-23-18(21)10-5-11-19(22)24-17-9-4-8-16(20)12-17/h4,8-9,12H,2-3,5-7,10-11,13H2,1H3

InChI Key

DUHISALIWPYBBN-UHFFFAOYSA-N

Formula

C19H23ClO4

SMILES

CC1=C(COC(=O)CCCC(=O)Oc2cccc(Cl)c2)CCCC1

Molecular Weight¹

350.84

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	42.76	kJ/mol	Joback Calculated Property
IE	8.34	eV	Relay (1.0) Calculated Property
logPoct/wat	4.849		Crippen Calculated Property
McVol	266.770	ml/mol	McGowan Calculated Property
Inp	[2625.00; 2625.00]
Inp	2625.00		NIST
Inp	2625.00		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, 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	[358.16; 843.51]	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			-5.44600e+00
Coefficient B			1.54122e+00
Coefficient C			-7.94760e-04
Coefficient D			1.02500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	358.16	J/mol×K	273.00	Calculated Property
Cp,gas	444.87	J/mol×K	353.78	Calculated Property
Cp,gas	522.63	J/mol×K	434.56	Calculated Property
Cp,gas	591.76	J/mol×K	515.33	Calculated Property
Cp,gas	652.59	J/mol×K	596.11	Calculated Property
Cp,gas	705.44	J/mol×K	676.89	Calculated Property
Cp,gas	750.63	J/mol×K	757.67	Calculated Property
Cp,gas	788.49	J/mol×K	838.44	Calculated Property
Cp,gas	819.34	J/mol×K	919.22	Calculated Property
Cp,gas	843.51	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005668; 0.0000612]	Pa×s	[494.83; 753.66]	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			-1.39547e+01
Coefficient B			3.20608e+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.			494.83
Temperature range, max.			753.66
η	0.0005668	Pa×s	494.83	Calculated Property
η	0.0003971	Pa×s	523.59	Calculated Property
η	0.0002887	Pa×s	552.35	Calculated Property
η	0.0002166	Pa×s	581.11	Calculated Property
η	0.0001670	Pa×s	609.87	Calculated Property
η	0.0001318	Pa×s	638.63	Calculated Property
η	0.0001061	Pa×s	667.39	Calculated Property
η	0.0000870	Pa×s	696.15	Calculated Property
η	0.0000725	Pa×s	724.90	Calculated Property
η	0.0000612	Pa×s	753.66	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, (2-methylcyclohex-1-enyl)methyl 3-chlorophenyl 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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