Chemical Properties of Succinic acid, 3-chlorophenyl 3,3-dimethylbut-2-yl ester

InChI

InChI=1S/C16H21ClO4/c1-11(16(2,3)4)20-14(18)8-9-15(19)21-13-7-5-6-12(17)10-13/h5-7,10-11H,8-9H2,1-4H3

InChI Key

QUPDTWCKLOSRJN-UHFFFAOYSA-N

Formula

C16H21ClO4

SMILES

CC(OC(=O)CCC(=O)Oc1cccc(Cl)c1)C(C)(C)C

Molecular Weight¹

312.79

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	32.85	kJ/mol	Joback Calculated Property
IE	8.77	eV	Relay (1.0) Calculated Property
log10WS	-4.75		Relay (1.0) Calculated Property
logPoct/wat	4.003		Crippen Calculated Property
McVol	239.660	ml/mol	McGowan Calculated Property
Inp	[2079.00; 2079.00]
Inp	2079.00		NIST
Inp	2079.00		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 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	[334.50; 749.71]	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			6.29200e+00
Coefficient B			1.41438e+00
Coefficient C			-8.16960e-04
Coefficient D			1.46000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	334.50	J/mol×K	273.00	Calculated Property
Cp,gas	410.88	J/mol×K	353.78	Calculated Property
Cp,gas	478.63	J/mol×K	434.56	Calculated Property
Cp,gas	538.19	J/mol×K	515.33	Calculated Property
Cp,gas	590.04	J/mol×K	596.11	Calculated Property
Cp,gas	634.64	J/mol×K	676.89	Calculated Property
Cp,gas	672.44	J/mol×K	757.67	Calculated Property
Cp,gas	703.91	J/mol×K	838.44	Calculated Property
Cp,gas	729.52	J/mol×K	919.22	Calculated Property
Cp,gas	749.71	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013621; 0.0000776]	Pa×s	[411.02; 672.63]	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			-1.39665e+01
Coefficient B			3.02828e+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.			411.02
Temperature range, max.			672.63
η	0.0013621	Pa×s	411.02	Calculated Property
η	0.0008373	Pa×s	440.09	Calculated Property
η	0.0005466	Pa×s	469.16	Calculated Property
η	0.0003751	Pa×s	498.22	Calculated Property
η	0.0002683	Pa×s	527.29	Calculated Property
η	0.0001988	Pa×s	556.36	Calculated Property
η	0.0001517	Pa×s	585.43	Calculated Property
η	0.0001188	Pa×s	614.49	Calculated Property
η	0.0000951	Pa×s	643.56	Calculated Property
η	0.0000776	Pa×s	672.63	Calculated Property

Similar Compounds

Find more compounds similar to Succinic acid, 3-chlorophenyl 3,3-dimethylbut-2-yl 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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