Chemical Properties of Trichloroacetic acid, propyl ester (CAS 13313-91-2)

InChI

InChI=1S/C5H7Cl3O2/c1-2-3-10-4(9)5(6,7)8/h2-3H2,1H3

InChI Key

QWWBZHDIGCDTLY-UHFFFAOYSA-N

Formula

C5H7Cl3O2

SMILES

CCCOC(=O)C(Cl)(Cl)Cl

Molecular Weight¹

205.47

CAS

13313-91-2

Other Names

• Acetic acid, trichloro-, propyl ester
• Propyl trichloroacetate
• n-Propyl trichloroacetate

• 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_fH°_liquid : Liquid phase 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	[-2523.00; -2516.00]	kJ/mol
ΔcH°liquid	-2523.00 ± 8.40	kJ/mol	NIST
ΔcH°liquid	-2516.00	kJ/mol	NIST
ΔfH°gas	-460.20 ± 9.60	kJ/mol	NIST
ΔfH°liquid	-513.40 ± 8.40	kJ/mol	NIST
ΔfusH°	18.25	kJ/mol	Joback Calculated Property
ΔvapH°	53.10 ± 4.20	kJ/mol	NIST
IE	10.74	eV	Relay (1.0) Calculated Property
log10WS	-2.61		Relay (1.0) Calculated Property
logPoct/wat	2.310		Crippen Calculated Property
McVol	125.470	ml/mol	McGowan Calculated Property
Pc	3138.51	kPa	Joback Calculated Property
Inp	[1026.00; 1086.00]
Inp	1034.00		NIST
Inp	1026.00		NIST
Inp	1057.00		NIST
Inp	1066.00		NIST
Inp	1044.00		NIST
Inp	1064.00		NIST
Inp	1063.00		NIST
Inp	1074.00		NIST
Inp	1051.20		NIST
Inp	1086.00		NIST
Inp	1046.00		NIST
Inp	1046.00		NIST
Inp	1034.00		NIST
Inp	1064.00		NIST
I	[1459.00; 1512.00]
I	1466.00		NIST
I	1459.00		NIST
I	1471.00		NIST
I	1463.00		NIST
I	1512.00		NIST
Tboil	453.08	K	Relay (1.0) Calculated Property
Tc	642.70	K	Relay (1.0) Calculated Property
Tfus	226.31	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	[232.88; 276.82]	J/mol×K	[481.28; 689.25]
Cp,gas	232.88	J/mol×K	481.28	Joback Calculated Property
Cp,gas	241.62	J/mol×K	515.94	Joback Calculated Property
Cp,gas	249.75	J/mol×K	550.60	Joback Calculated Property
Cp,gas	257.32	J/mol×K	585.27	Joback Calculated Property
Cp,gas	264.34	J/mol×K	619.93	Joback Calculated Property
Cp,gas	270.83	J/mol×K	654.59	Joback Calculated Property
Cp,gas	276.82	J/mol×K	689.25	Joback Calculated Property
η	[0.0003054; 0.0053361]	Pa×s	[280.62; 481.28]
η	0.0053361	Pa×s	280.62	Joback Calculated Property
η	0.0025698	Pa×s	314.06	Joback Calculated Property
η	0.0014245	Pa×s	347.51	Joback Calculated Property
η	0.0008758	Pa×s	380.95	Joback Calculated Property
η	0.0005825	Pa×s	414.39	Joback Calculated Property
η	0.0004117	Pa×s	447.84	Joback Calculated Property
η	0.0003054	Pa×s	481.28	Joback Calculated Property

Similar Compounds

Find more compounds similar to Trichloroacetic 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.
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