Chemical Properties of Trichloroacetic acid, 2,2-dimethylpropyl ester (CAS 57392-56-0)

InChI

InChI=1S/C7H11Cl3O2/c1-6(2,3)4-12-5(11)7(8,9)10/h4H2,1-3H3

InChI Key

WCORDUWUJLFFJQ-UHFFFAOYSA-N

Formula

C7H11Cl3O2

SMILES

CC(C)(C)COC(=O)C(Cl)(Cl)Cl

Molecular Weight¹

233.52

CAS

57392-56-0

Other Names

• Trichloracetic acid, neopentyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• 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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[207.61; 416.32]	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			1.16610e+01
Coefficient B			8.86060e-01
Coefficient C			-6.67200e-04
Coefficient D			1.85800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	207.61	J/mol×K	273.00	Calculated Property
Cp,gas	249.85	J/mol×K	353.78	Calculated Property
Cp,gas	285.96	J/mol×K	434.56	Calculated Property
Cp,gas	316.52	J/mol×K	515.33	Calculated Property
Cp,gas	342.12	J/mol×K	596.11	Calculated Property
Cp,gas	363.35	J/mol×K	676.89	Calculated Property
Cp,gas	380.80	J/mol×K	757.67	Calculated Property
Cp,gas	395.05	J/mol×K	838.44	Calculated Property
Cp,gas	406.70	J/mol×K	919.22	Calculated Property
Cp,gas	416.32	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0055481; 0.0002373]	Pa×s	[305.58; 517.14]	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			-1.28987e+01
Coefficient B			2.35432e+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.			305.58
Temperature range, max.			517.14
η	0.0055481	Pa×s	305.58	Calculated Property
η	0.0031999	Pa×s	329.09	Calculated Property
η	0.0019861	Pa×s	352.59	Calculated Property
η	0.0013085	Pa×s	376.10	Calculated Property
η	0.0009054	Pa×s	399.61	Calculated Property
η	0.0006527	Pa×s	423.11	Calculated Property
η	0.0004870	Pa×s	446.62	Calculated Property
η	0.0003741	Pa×s	470.13	Calculated Property
η	0.0002948	Pa×s	493.64	Calculated Property
η	0.0002373	Pa×s	517.14	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[347.10; 689.50]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.04042e+01
Coefficient B			-3.51144e+03
Coefficient C			0.00000e+00
Temperature range, min.			347.10
Temperature range, max.			689.50
Pvap	1.33	kPa	347.10	Calculated Property
Pvap	3.62	kPa	385.14	Calculated Property
Pvap	8.22	kPa	423.19	Calculated Property
Pvap	16.30	kPa	461.23	Calculated Property
Pvap	29.11	kPa	499.28	Calculated Property
Pvap	47.90	kPa	537.32	Calculated Property
Pvap	73.79	kPa	575.37	Calculated Property
Pvap	107.74	kPa	613.41	Calculated Property
Pvap	150.52	kPa	651.46	Calculated Property
Pvap	202.65	kPa	689.50	Calculated Property

Similar Compounds

Find more compounds similar to Trichloroacetic acid, 2,2-dimethylpropyl 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
• The Yaws Handbook of Vapor Pressure

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