Chemical Properties of Dichloroacetic acid, propyl ester

InChI

InChI=1S/C5H8Cl2O2/c1-2-3-9-5(8)4(6)7/h4H,2-3H2,1H3

InChI Key

AHRFMMRLDGAHBM-UHFFFAOYSA-N

Formula

C5H8Cl2O2

SMILES

CCCOC(=O)C(Cl)Cl

Molecular Weight¹

171.02

Other Names

• Dichloroacetic acid, propyl ester
• 1-Propanol, dichloroacetate
• Propyl dichloroacetate

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	[-2636.00; -2631.00]	kJ/mol
ΔcH°liquid	-2636.00 ± 4.00	kJ/mol	NIST
ΔcH°liquid	-2631.00	kJ/mol	NIST
ΔfH°gas	-485.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.95	kJ/mol	Joback Calculated Property
ΔvapH°	40.00	kJ/mol	NIST
IE	10.71	eV	Relay (1.0) Calculated Property
log10WS	-1.64		Relay (1.0) Calculated Property
logPoct/wat	1.743		Crippen Calculated Property
McVol	113.230	ml/mol	McGowan Calculated Property
Pc	3231.98	kPa	Joback Calculated Property
Inp	[934.00; 991.00]
Inp	964.00		NIST
Inp	Outlier 934.00		NIST
Inp	969.00		NIST
Inp	969.00		NIST
Inp	979.00		NIST
Inp	991.00		NIST
Inp	976.00		NIST
Inp	987.00		NIST
Inp	974.50		NIST
I	[1454.00; 1488.00]
I	1454.00		NIST
I	1478.00		NIST
I	1471.00		NIST
I	1469.00		NIST
I	1488.00		NIST
Tboil	441.34	K	Relay (1.0) Calculated Property
Tc	634.33	K	Relay (1.0) Calculated Property
Tfus	219.35	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[207.30; 253.08]	J/mol×K	[446.64; 640.15]
Cp,gas	207.30	J/mol×K	446.64	Joback Calculated Property
Cp,gas	215.89	J/mol×K	478.89	Joback Calculated Property
Cp,gas	224.09	J/mol×K	511.14	Joback Calculated Property
Cp,gas	231.91	J/mol×K	543.39	Joback Calculated Property
Cp,gas	239.34	J/mol×K	575.65	Joback Calculated Property
Cp,gas	246.40	J/mol×K	607.90	Joback Calculated Property
Cp,gas	253.08	J/mol×K	640.15	Joback Calculated Property
η	[0.0003003; 0.0071995]	Pa×s	[233.28; 446.64]
η	0.0071995	Pa×s	233.28	Joback Calculated Property
η	0.0029872	Pa×s	268.84	Joback Calculated Property
η	0.0015223	Pa×s	304.40	Joback Calculated Property
η	0.0008932	Pa×s	339.96	Joback Calculated Property
η	0.0005798	Pa×s	375.52	Joback Calculated Property
η	0.0004056	Pa×s	411.08	Joback Calculated Property
η	0.0003003	Pa×s	446.64	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dichloroacetic acid, propyl ester.

Sources

• Cheméo Relay (1.0)
• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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