Chemical Properties of Dichloroacetic acid, allyl ester (CAS 30895-77-3)

InChI

InChI=1S/C5H6Cl2O2/c1-2-3-9-5(8)4(6)7/h2,4H,1,3H2

InChI Key

UJUPTENXDPFFDP-UHFFFAOYSA-N

Formula

C5H6Cl2O2

SMILES

C=CCOC(=O)C(Cl)Cl

Molecular Weight¹

169.01

CAS

30895-77-3

Other Names

• Allyl dichloroacetate
• 2-Propen-1-ol, 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).
• I_np : Non-polar retention indices.
• I : 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
ΔcH°liquid	[-2925.00; -2479.00]	kJ/mol
ΔcH°liquid	-2925.00 ± 3.00	kJ/mol	NIST
ΔcH°liquid	-2479.00	kJ/mol	NIST
ΔfH°gas	-365.24	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.67	kJ/mol	Joback Calculated Property
ΔvapH°	49.94	kJ/mol	Relay (1.0) Calculated Property
IE	10.50	eV	Relay (1.0) Calculated Property
log10WS	-1.44		Relay (1.0) Calculated Property
logPoct/wat	1.519		Crippen Calculated Property
McVol	108.930	ml/mol	McGowan Calculated Property
Inp	[946.00; 946.00]
Inp	946.00		NIST
Inp	946.00		NIST
Inp	946.00		NIST
I	1504.00		NIST
Tboil	439.79	K	Relay (1.0) Calculated Property
Tfus	225.50	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, 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	[191.55; 232.61]	J/mol×K	[443.32; 641.04]
Cp,gas	191.55	J/mol×K	443.32	Joback Calculated Property
Cp,gas	199.37	J/mol×K	476.27	Joback Calculated Property
Cp,gas	206.79	J/mol×K	509.23	Joback Calculated Property
Cp,gas	213.82	J/mol×K	542.18	Joback Calculated Property
Cp,gas	220.46	J/mol×K	575.13	Joback Calculated Property
Cp,gas	226.72	J/mol×K	608.09	Joback Calculated Property
Cp,gas	232.61	J/mol×K	641.04	Joback Calculated Property
η	[0.0003016; 0.0064771]	Pa×s	[231.52; 443.32]
η	0.0064771	Pa×s	231.52	Joback Calculated Property
η	0.0027703	Pa×s	266.82	Joback Calculated Property
η	0.0014450	Pa×s	302.12	Joback Calculated Property
η	0.0008637	Pa×s	337.42	Joback Calculated Property
η	0.0005691	Pa×s	372.72	Joback Calculated Property
η	0.0004031	Pa×s	408.02	Joback Calculated Property
η	0.0003016	Pa×s	443.32	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dichloroacetic acid, allyl 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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