Chemical Properties of Propanoic acid, pentachloro-, methyl ester (CAS 813-46-7)

InChI

InChI=1S/C4H3Cl5O2/c1-11-2(10)3(5,6)4(7,8)9/h1H3

InChI Key

YSCHNGJMUJYQJG-UHFFFAOYSA-N

Formula

C4H3Cl5O2

SMILES

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

Molecular Weight¹

260.33

CAS

813-46-7

Other Names

• Methyl pentachloro-propanoate

• 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).
• I_np : Non-polar retention indices.
• 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

Property	Value	Unit	Source
ΔfH°gas	-475.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.64	kJ/mol	Joback Calculated Property
ΔvapH°	60.42	kJ/mol	Relay (1.0) Calculated Property
IE	11.02	eV	Relay (1.0) Calculated Property
logPoct/wat	2.703		Crippen Calculated Property
McVol	135.860	ml/mol	McGowan Calculated Property
Inp	[1260.00; 1275.00]
Inp	1275.00		NIST
Inp	1271.00		NIST
Inp	1275.00		NIST
Inp	1260.00		NIST
Inp	1275.00		NIST
Tboil	491.50	K	Relay (1.0) Calculated Property
Tfus	327.45	K	Relay (1.0) Calculated Property

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	[170.78; 278.09]	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			4.01700e+01
Coefficient B			6.14620e-01
Coefficient C			-5.44800e-04
Coefficient D			1.68100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	170.78	J/mol×K	273.00	Calculated Property
Cp,gas	196.87	J/mol×K	353.78	Calculated Property
Cp,gas	218.17	J/mol×K	434.56	Calculated Property
Cp,gas	235.23	J/mol×K	515.33	Calculated Property
Cp,gas	248.57	J/mol×K	596.11	Calculated Property
Cp,gas	258.72	J/mol×K	676.89	Calculated Property
Cp,gas	266.21	J/mol×K	757.67	Calculated Property
Cp,gas	271.59	J/mol×K	838.44	Calculated Property
Cp,gas	275.37	J/mol×K	919.22	Calculated Property
Cp,gas	278.09	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0040869; 0.0002528]	Pa×s	[331.61; 536.77]	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			-1.27810e+01
Coefficient B			2.41448e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			331.61
Temperature range, max.			536.77
η	0.0040869	Pa×s	331.61	Calculated Property
η	0.0025586	Pa×s	354.41	Calculated Property
η	0.0016951	Pa×s	377.20	Calculated Property
η	0.0011770	Pa×s	400.00	Calculated Property
η	0.0008500	Pa×s	422.79	Calculated Property
η	0.0006347	Pa×s	445.59	Calculated Property
η	0.0004875	Pa×s	468.39	Calculated Property
η	0.0003838	Pa×s	491.18	Calculated Property
η	0.0003086	Pa×s	513.98	Calculated Property
η	0.0002528	Pa×s	536.77	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, pentachloro-, 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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