Chemical Properties of Dichloroacetic acid, pentyl ester (CAS 37079-03-1)

InChI

InChI=1S/C7H12Cl2O2/c1-2-3-4-5-11-7(10)6(8)9/h6H,2-5H2,1H3

InChI Key

UIFCHGLUUASAAI-UHFFFAOYSA-N

Formula

C7H12Cl2O2

SMILES

CCCCCOC(=O)C(Cl)Cl

Molecular Weight¹

199.07

CAS

37079-03-1

Other Names

• 1-Pentanol, dichloroacetate
• Pentyl dichloroacetate

• ω : Acentric Factor.
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5147		Relay (1.0) Calculated Property
ΔfH°gas	-529.33	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.13	kJ/mol	Joback Calculated Property
ΔvapH°	55.54	kJ/mol	Relay (1.0) Calculated Property
IE	10.53	eV	Relay (1.0) Calculated Property
log10WS	-2.69		Relay (1.0) Calculated Property
logPoct/wat	2.524		Crippen Calculated Property
McVol	141.410	ml/mol	McGowan Calculated Property
Pc	2627.15	kPa	Joback Calculated Property
Inp	[1129.00; 1192.00]
Inp	Outlier 1129.00		NIST
Inp	1167.00		NIST
Inp	1173.00		NIST
Inp	1172.00		NIST
Inp	1173.00		NIST
Inp	1175.00		NIST
Inp	1192.00		NIST
Inp	1166.90		NIST
I	[1651.00; 1664.00]
I	1658.00		NIST
I	1651.00		NIST
I	1658.00		NIST
I	1664.00		NIST
I	1658.00		NIST
Tboil	474.01	K	Relay (1.0) Calculated Property
Tc	674.64	K	Relay (1.0) Calculated Property
Tfus	228.88	K	Relay (1.0) Calculated Property
Vc	0.522	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[287.57; 345.80]	J/mol×K	[492.40; 681.64]
Cp,gas	287.57	J/mol×K	492.40	Joback Calculated Property
Cp,gas	298.52	J/mol×K	523.94	Joback Calculated Property
Cp,gas	308.97	J/mol×K	555.48	Joback Calculated Property
Cp,gas	318.91	J/mol×K	587.02	Joback Calculated Property
Cp,gas	328.36	J/mol×K	618.56	Joback Calculated Property
Cp,gas	337.32	J/mol×K	650.10	Joback Calculated Property
Cp,gas	345.80	J/mol×K	681.64	Joback Calculated Property
η	[0.0002492; 0.0065410]	Pa×s	[255.82; 492.40]
η	0.0065410	Pa×s	255.82	Joback Calculated Property
η	0.0026376	Pa×s	295.25	Joback Calculated Property
η	0.0013174	Pa×s	334.68	Joback Calculated Property
η	0.0007617	Pa×s	374.11	Joback Calculated Property
η	0.0004889	Pa×s	413.54	Joback Calculated Property
η	0.0003390	Pa×s	452.97	Joback Calculated Property
η	0.0002492	Pa×s	492.40	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dichloroacetic acid, pentyl 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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