Chemical Properties of Octyl dichloroacetate (CAS 83004-98-2)

InChI

InChI=1S/C10H18Cl2O2/c1-2-3-4-5-6-7-8-14-10(13)9(11)12/h9H,2-8H2,1H3

InChI Key

HBWBXXRQGCFPRB-UHFFFAOYSA-N

Formula

C10H18Cl2O2

SMILES

CCCCCCCCOC(=O)C(Cl)Cl

Molecular Weight¹

241.16

CAS

83004-98-2

Other Names

• 1-Octanol, 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	0.6413		Relay (1.0) Calculated Property
ΔfH°gas	-594.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.90	kJ/mol	Joback Calculated Property
ΔvapH°	67.12	kJ/mol	Relay (1.0) Calculated Property
IE	10.29	eV	Relay (1.0) Calculated Property
log10WS	-4.27		Relay (1.0) Calculated Property
logPoct/wat	3.694		Crippen Calculated Property
McVol	183.680	ml/mol	McGowan Calculated Property
Pc	1994.77	kPa	Joback Calculated Property
Inp	[1463.00; 1501.00]
Inp	1476.00		NIST
Inp	1473.00		NIST
Inp	1476.00		NIST
Inp	1482.00		NIST
Inp	1463.00		NIST
Inp	1481.00		NIST
Inp	Outlier 1501.00		NIST
Inp	1484.30		NIST
Inp	1476.00		NIST
Inp	1481.00		NIST
I	[1950.00; 1961.00]
I	1950.00		NIST
I	1956.00		NIST
I	1961.00		NIST
I	1950.00		NIST
Tboil	521.75	K	Relay (1.0) Calculated Property
Tc	720.67	K	Relay (1.0) Calculated Property
Tfus	253.06	K	Relay (1.0) Calculated Property
Vc	0.689	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	[422.86; 494.86]	J/mol×K	[561.04; 744.08]
Cp,gas	422.86	J/mol×K	561.04	Joback Calculated Property
Cp,gas	436.45	J/mol×K	591.55	Joback Calculated Property
Cp,gas	449.38	J/mol×K	622.05	Joback Calculated Property
Cp,gas	461.68	J/mol×K	652.56	Joback Calculated Property
Cp,gas	473.35	J/mol×K	683.07	Joback Calculated Property
Cp,gas	484.40	J/mol×K	713.57	Joback Calculated Property
Cp,gas	494.86	J/mol×K	744.08	Joback Calculated Property
η	[0.0001785; 0.0052294]	Pa×s	[289.63; 561.04]
η	0.0052294	Pa×s	289.63	Joback Calculated Property
η	0.0020363	Pa×s	334.87	Joback Calculated Property
η	0.0009925	Pa×s	380.10	Joback Calculated Property
η	0.0005636	Pa×s	425.33	Joback Calculated Property
η	0.0003569	Pa×s	470.57	Joback Calculated Property
η	0.0002448	Pa×s	515.80	Joback Calculated Property
η	0.0001785	Pa×s	561.04	Joback Calculated Property

Similar Compounds

Find more compounds similar to Octyl dichloroacetate.

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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