Chemical Properties of Chloroacetic acid, octyl ester (CAS 5451-98-9)

InChI

InChI=1S/C10H19ClO2/c1-2-3-4-5-6-7-8-13-10(12)9-11/h2-9H2,1H3

InChI Key

NNXMXUSTTDFBDE-UHFFFAOYSA-N

Formula

C10H19ClO2

SMILES

CCCCCCCCOC(=O)CCl

Molecular Weight¹

206.71

CAS

5451-98-9

Other Names

• Octyl chloroacetate
• 1-Octanol, chloroacetate
• Acetic acid, 2-chloro-, octyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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	0.6548		Relay (1.0) Calculated Property
ΔfG°	-212.53	kJ/mol	Joback Calculated Property
ΔfH°gas	-595.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.64	kJ/mol	Joback Calculated Property
ΔvapH°	59.73	kJ/mol	Relay (1.0) Calculated Property
IE	9.89	eV	Relay (1.0) Calculated Property
log10WS	-3.98		Relay (1.0) Calculated Property
logPoct/wat	3.129		Crippen Calculated Property
McVol	171.440	ml/mol	McGowan Calculated Property
Pc	2125.60	kPa	Joback Calculated Property
Inp	[1365.00; 1420.00]
Inp	1395.00		NIST
Inp	1391.00		NIST
Inp	1386.00		NIST
Inp	Outlier 1365.00		NIST
Inp	1394.00		NIST
Inp	1407.00		NIST
Inp	1420.00		NIST
Inp	1406.00		NIST
Inp	1395.00		NIST
Inp	1407.00		NIST
I	[1888.00; 1895.00]
I	1895.00		NIST
I	1888.00		NIST
I	1895.00		NIST
Tboil	518.47	K	Relay (1.0) Calculated Property
Tc	703.68	K	Relay (1.0) Calculated Property
Tfus	259.69	K	Relay (1.0) Calculated Property
Vc	0.649	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[398.46; 472.05]	J/mol×K	[541.92; 719.34]
Cp,gas	398.46	J/mol×K	541.92	Joback Calculated Property
Cp,gas	412.10	J/mol×K	571.49	Joback Calculated Property
Cp,gas	425.18	J/mol×K	601.06	Joback Calculated Property
Cp,gas	437.70	J/mol×K	630.63	Joback Calculated Property
Cp,gas	449.68	J/mol×K	660.20	Joback Calculated Property
Cp,gas	461.13	J/mol×K	689.77	Joback Calculated Property
Cp,gas	472.05	J/mol×K	719.34	Joback Calculated Property
η	[0.0002192; 0.0028840]	Pa×s	[304.54; 541.92]
η	0.0028840	Pa×s	304.54	Joback Calculated Property
η	0.0014664	Pa×s	344.10	Joback Calculated Property
η	0.0008572	Pa×s	383.67	Joback Calculated Property
η	0.0005540	Pa×s	423.23	Joback Calculated Property
η	0.0003858	Pa×s	462.79	Joback Calculated Property
η	0.0002844	Pa×s	502.36	Joback Calculated Property
η	0.0002192	Pa×s	541.92	Joback Calculated Property

Similar Compounds

Find more compounds similar to Chloroacetic acid, octyl 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.