Chemical Properties of 3-Chloropropionic acid, hexyl ester (CAS 63505-49-7)

InChI

InChI=1S/C9H17ClO2/c1-2-3-4-5-8-12-9(11)6-7-10/h2-8H2,1H3

InChI Key

PYOAHWWMEFRKLM-UHFFFAOYSA-N

Formula

C9H17ClO2

SMILES

CCCCCCOC(=O)CCCl

Molecular Weight¹

192.68

CAS

63505-49-7

Other Names

• Propanoic acid, 3-chloro, hexyl ester
• Hexyl 3-chloropropanoate

• 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	0.6206		Relay (1.0) Calculated Property
ΔfH°gas	-573.11	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.63	kJ/mol	Joback Calculated Property
ΔvapH°	62.35	kJ/mol	Relay (1.0) Calculated Property
IE	10.00	eV	Relay (1.0) Calculated Property
log10WS	-3.02		Relay (1.0) Calculated Property
logPoct/wat	2.739		Crippen Calculated Property
McVol	157.350	ml/mol	McGowan Calculated Property
Pc	2237.64	kPa	Joback Calculated Property
Inp	[1279.00; 1304.00]
Inp	1288.00		NIST
Inp	1287.00		NIST
Inp	1292.00		NIST
Inp	1290.00		NIST
Inp	1293.00		NIST
Inp	1293.00		NIST
Inp	Outlier 1279.00		NIST
Inp	1300.00		NIST
Inp	1287.00		NIST
Inp	1294.00		NIST
Inp	Outlier 1304.00		NIST
Inp	1293.00		NIST
I	[1732.00; 1812.00]
I	1749.00		NIST
I	1732.00		NIST
I	1773.00		NIST
I	1777.00		NIST
I	1777.00		NIST
I	1794.00		NIST
I	1812.00		NIST
I	1735.00		NIST
I	1749.00		NIST
I	1794.00		NIST
Tboil	500.69	K	Relay (1.0) Calculated Property
Tc	691.74	K	Relay (1.0) Calculated Property
Tfus	223.93	K	Relay (1.0) Calculated Property
Vc	0.592	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	[347.02; 417.43]	J/mol×K	[501.17; 677.44]
Cp,gas	347.02	J/mol×K	501.17	Joback Calculated Property
Cp,gas	360.10	J/mol×K	530.55	Joback Calculated Property
Cp,gas	372.62	J/mol×K	559.93	Joback Calculated Property
Cp,gas	384.61	J/mol×K	589.30	Joback Calculated Property
Cp,gas	396.08	J/mol×K	618.68	Joback Calculated Property
Cp,gas	407.01	J/mol×K	648.06	Joback Calculated Property
Cp,gas	417.43	J/mol×K	677.44	Joback Calculated Property
η	[0.0002242; 0.0049516]	Pa×s	[263.44; 501.17]
η	0.0049516	Pa×s	263.44	Joback Calculated Property
η	0.0021100	Pa×s	303.06	Joback Calculated Property
η	0.0010951	Pa×s	342.68	Joback Calculated Property
η	0.0006512	Pa×s	382.31	Joback Calculated Property
η	0.0004269	Pa×s	421.93	Joback Calculated Property
η	0.0003009	Pa×s	461.55	Joback Calculated Property
η	0.0002242	Pa×s	501.17	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Chloropropionic acid, hexyl 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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