Chemical Properties of 3-Chloropropanoic acid butyl ester (CAS 27387-79-7)

InChI

InChI=1S/C7H13ClO2/c1-2-3-6-10-7(9)4-5-8/h2-6H2,1H3

InChI Key

KRZKQEQBZXWCDJ-UHFFFAOYSA-N

Formula

C7H13ClO2

SMILES

CCCCOC(=O)CCCl

Molecular Weight¹

164.63

CAS

27387-79-7

Other Names

• Propanoic acid, 3-chloro-, butyl ester
• 3-Chloropropionic acid, butyl ester
• Butyl 3-chloropropanoate
• n-Butyl 3-chloropropionate
• butyl 3-chloropropionate

• 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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• 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
ΔcH°liquid	[-4078.10; -4070.00]	kJ/mol
ΔcH°liquid	-4078.10 ± 8.40	kJ/mol	NIST
ΔcH°liquid	-4070.00	kJ/mol	NIST
ΔfG°	-237.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-502.50 ± 9.60	kJ/mol	NIST
ΔfH°liquid	-558.10 ± 8.40	kJ/mol	NIST
ΔfusH°	20.87	kJ/mol	Joback Calculated Property
ΔvapH°	55.60 ± 4.20	kJ/mol	NIST
log10WS	-1.77		Crippen Calculated Property
logPoct/wat	1.959		Crippen Calculated Property
McVol	129.170	ml/mol	McGowan Calculated Property
Pc	2826.33	kPa	Joback Calculated Property
Inp	[1083.00; 1098.00]
Inp	1093.00		NIST
Inp	1092.00		NIST
Inp	1086.00		NIST
Inp	1085.00		NIST
Inp	1091.00		NIST
Inp	1083.00		NIST
Inp	1097.00		NIST
Inp	1098.00		NIST
Inp	1094.00		NIST
I	[1542.00; 1605.00]
I	1558.00		NIST
I	1542.00		NIST
I	1580.00		NIST
I	1582.00		NIST
I	1586.00		NIST
I	1605.00		NIST
I	1558.00		NIST
I	1544.00		NIST
Tboil	473.28	K	Joback Calculated Property
Tc	655.90	K	Joback Calculated Property
Tfus	270.73	K	Joback Calculated Property
Vc	0.500	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[265.22; 323.90]	J/mol×K	[473.28; 655.90]
Cp,gas	265.22	J/mol×K	473.28	Joback Calculated Property
Cp,gas	276.01	J/mol×K	503.72	Joback Calculated Property
Cp,gas	286.40	J/mol×K	534.15	Joback Calculated Property
Cp,gas	296.38	J/mol×K	564.59	Joback Calculated Property
Cp,gas	305.96	J/mol×K	595.03	Joback Calculated Property
Cp,gas	315.13	J/mol×K	625.46	Joback Calculated Property
Cp,gas	323.90	J/mol×K	655.90	Joback Calculated Property
η	[0.0002820; 0.0030645]	Pa×s	[270.73; 473.28]
η	0.0030645	Pa×s	270.73	Joback Calculated Property
η	0.0016518	Pa×s	304.49	Joback Calculated Property
η	0.0010072	Pa×s	338.25	Joback Calculated Property
η	0.0006719	Pa×s	372.00	Joback Calculated Property
η	0.0004794	Pa×s	405.76	Joback Calculated Property
η	0.0003603	Pa×s	439.52	Joback Calculated Property
η	0.0002820	Pa×s	473.28	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Chloropropanoic acid butyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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