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°	15.06	kJ/mol	Joback Calculated Property
ΔvapH°	60.00	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	332.64	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[237.96; 265.66]	J/mol×K	[547.90; 787.31]
Cp,gas	237.96	J/mol×K	547.90	Joback Calculated Property
Cp,gas	244.16	J/mol×K	587.80	Joback Calculated Property
Cp,gas	249.65	J/mol×K	627.70	Joback Calculated Property
Cp,gas	254.48	J/mol×K	667.61	Joback Calculated Property
Cp,gas	258.72	J/mol×K	707.51	Joback Calculated Property
Cp,gas	262.43	J/mol×K	747.41	Joback Calculated Property
Cp,gas	265.66	J/mol×K	787.31	Joback Calculated Property
η	[0.0002793; 0.0026580]	Pa×s	[361.44; 547.90]
η	0.0026580	Pa×s	361.44	Joback Calculated Property
η	0.0015736	Pa×s	392.52	Joback Calculated Property
η	0.0010061	Pa×s	423.59	Joback Calculated Property
η	0.0006838	Pa×s	454.67	Joback Calculated Property
η	0.0004883	Pa×s	485.75	Joback Calculated Property
η	0.0003631	Pa×s	516.82	Joback Calculated Property
η	0.0002793	Pa×s	547.90	Joback 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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