Chemical Properties of 3-Chloropropionic acid, octyl ester

InChI

InChI=1S/C11H21ClO2/c1-2-3-4-5-6-7-10-14-11(13)8-9-12/h2-10H2,1H3

InChI Key

APSFWUHAPFXKHS-UHFFFAOYSA-N

Formula

C11H21ClO2

SMILES

CCCCCCCCOC(=O)CCCl

Molecular Weight¹

220.74

Other Names

• Octyl 3-chloropropanoate
• Propanoic acid, 3-chloro, octyl ester

• 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	0.6944		Relay (1.0) Calculated Property
ΔfH°gas	-614.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.81	kJ/mol	Joback Calculated Property
ΔvapH°	70.11	kJ/mol	Relay (1.0) Calculated Property
IE	9.84	eV	Relay (1.0) Calculated Property
log10WS	-4.01		Relay (1.0) Calculated Property
logPoct/wat	3.519		Crippen Calculated Property
McVol	185.530	ml/mol	McGowan Calculated Property
Pc	1880.53	kPa	Joback Calculated Property
Inp	[1486.00; 1504.00]
Inp	1486.00		NIST
Inp	1491.00		NIST
Inp	1494.00		NIST
Inp	1495.00		NIST
Inp	1494.00		NIST
Inp	1487.00		NIST
Inp	1502.00		NIST
Inp	1504.00		NIST
I	[1926.00; 2012.00]
I	1949.00		NIST
I	1926.00		NIST
I	1970.00		NIST
I	1973.00		NIST
I	1982.00		NIST
I	1993.00		NIST
I	2012.00		NIST
I	1949.00		NIST
I	1993.00		NIST
Tboil	532.18	K	Relay (1.0) Calculated Property
Tc	720.98	K	Relay (1.0) Calculated Property
Tfus	244.98	K	Relay (1.0) Calculated Property
Vc	0.703	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	[440.60; 519.20]	J/mol×K	[546.93; 720.26]
Cp,gas	440.60	J/mol×K	546.93	Joback Calculated Property
Cp,gas	455.23	J/mol×K	575.82	Joback Calculated Property
Cp,gas	469.24	J/mol×K	604.71	Joback Calculated Property
Cp,gas	482.63	J/mol×K	633.60	Joback Calculated Property
Cp,gas	495.42	J/mol×K	662.48	Joback Calculated Property
Cp,gas	507.60	J/mol×K	691.37	Joback Calculated Property
Cp,gas	519.20	J/mol×K	720.26	Joback Calculated Property
η	[0.0001827; 0.0044012]	Pa×s	[285.98; 546.93]
η	0.0044012	Pa×s	285.98	Joback Calculated Property
η	0.0018249	Pa×s	329.47	Joback Calculated Property
η	0.0009291	Pa×s	372.96	Joback Calculated Property
η	0.0005447	Pa×s	416.46	Joback Calculated Property
η	0.0003532	Pa×s	459.95	Joback Calculated Property
η	0.0002469	Pa×s	503.44	Joback Calculated Property
η	0.0001827	Pa×s	546.93	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Chloropropionic 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.
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