Chemical Properties of Propanoic acid, 3-chloro-2,2-dimethyl-, methyl ester (CAS 21491-96-3)

InChI

InChI=1S/C6H11ClO2/c1-6(2,4-7)5(8)9-3/h4H2,1-3H3

InChI Key

CKYBSQGDQJXNSB-UHFFFAOYSA-N

Formula

C6H11ClO2

SMILES

COC(=O)C(C)(C)CCl

Molecular Weight¹

150.60

CAS

21491-96-3

Other Names

• Propionic acid, 3-chloro-2,2-dimethyl-, methyl ester
• Methyl chloropivalate

• 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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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, 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	[161.05; 346.72]	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			1.12610e+01
Coefficient B			6.51660e-01
Coefficient C			-4.00200e-04
Coefficient D			8.40000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	161.05	J/mol×K	273.00	Calculated Property
Cp,gas	195.43	J/mol×K	353.78	Calculated Property
Cp,gas	225.76	J/mol×K	434.56	Calculated Property
Cp,gas	252.30	J/mol×K	515.33	Calculated Property
Cp,gas	275.31	J/mol×K	596.11	Calculated Property
Cp,gas	295.05	J/mol×K	676.89	Calculated Property
Cp,gas	311.80	J/mol×K	757.67	Calculated Property
Cp,gas	325.82	J/mol×K	838.44	Calculated Property
Cp,gas	337.37	J/mol×K	919.22	Calculated Property
Cp,gas	346.72	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0083163; 0.0002843]	Pa×s	[232.05; 435.48]	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			-1.20163e+01
Coefficient B			1.67698e+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.			232.05
Temperature range, max.			435.48
η	0.0083163	Pa×s	232.05	Calculated Property
η	0.0043788	Pa×s	254.65	Calculated Property
η	0.0025597	Pa×s	277.26	Calculated Property
η	0.0016225	Pa×s	299.86	Calculated Property
η	0.0010963	Pa×s	322.46	Calculated Property
η	0.0007798	Pa×s	345.07	Calculated Property
η	0.0005784	Pa×s	367.67	Calculated Property
η	0.0004441	Pa×s	390.27	Calculated Property
η	0.0003510	Pa×s	412.87	Calculated Property
η	0.0002843	Pa×s	435.48	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 3-chloro-2,2-dimethyl-, methyl 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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