Chemical Properties of 2-Chloropropanoic acid butyl ester (CAS 54819-86-2)

InChI

InChI=1S/C7H13ClO2/c1-3-4-5-10-7(9)6(2)8/h6H,3-5H2,1-2H3

InChI Key

KATNUXHENWPMQJ-UHFFFAOYSA-N

Formula

C7H13ClO2

SMILES

CCCCOC(=O)C(C)Cl

Molecular Weight¹

164.63

CAS

54819-86-2

Other Names

• Propanoic acid, 2-chloro-, butyl ester
• n-Butyl-2-chloropropionate
• Butyl 2-chloropropanoate
• butyl 2-chloropropionate

• ω : Acentric Factor.
• 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).
• 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	0.4808		Relay (1.0) Calculated Property
ΔcH°liquid	[-4064.30; -4057.00]	kJ/mol
ΔcH°liquid	-4064.30 ± 8.40	kJ/mol	NIST
ΔcH°liquid	-4057.00	kJ/mol	NIST
ΔfG°	-240.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-517.60 ± 9.60	kJ/mol	NIST
ΔfH°liquid	-572.00 ± 8.40	kJ/mol	NIST
ΔfusH°	17.35	kJ/mol	Joback Calculated Property
ΔvapH°	54.40 ± 4.20	kJ/mol	NIST
IE	10.31	eV	Relay (1.0) Calculated Property
log10WS	-1.98		Relay (1.0) Calculated Property
logPoct/wat	1.957		Crippen Calculated Property
McVol	129.170	ml/mol	McGowan Calculated Property
Pc	2850.52	kPa	Joback Calculated Property
Inp	[1011.00; 1032.00]
Inp	1026.00		NIST
Inp	1027.00		NIST
Inp	Outlier 1011.00		NIST
Inp	1016.00		NIST
Inp	1023.00		NIST
Inp	1032.00		NIST
Inp	1029.00		NIST
Inp	1028.00		NIST
Inp	1026.00		NIST
Inp	1032.00		NIST
I	[1391.00; 1440.00]
I	1412.00		NIST
I	1396.00		NIST
I	1428.00		NIST
I	1437.00		NIST
I	1440.00		NIST
I	1432.00		NIST
I	1404.00		NIST
I	1391.00		NIST
Tboil	441.72	K	Relay (1.0) Calculated Property
Tc	626.87	K	Relay (1.0) Calculated Property
Tfus	214.82	K	Relay (1.0) Calculated Property
Vc	0.481	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[265.41; 325.59]	J/mol×K	[472.84; 659.46]
Cp,gas	265.41	J/mol×K	472.84	Joback Calculated Property
Cp,gas	276.52	J/mol×K	503.94	Joback Calculated Property
Cp,gas	287.19	J/mol×K	535.05	Joback Calculated Property
Cp,gas	297.44	J/mol×K	566.15	Joback Calculated Property
Cp,gas	307.25	J/mol×K	597.25	Joback Calculated Property
Cp,gas	316.63	J/mol×K	628.35	Joback Calculated Property
Cp,gas	325.59	J/mol×K	659.46	Joback Calculated Property
η	[0.0002680; 0.0043091]	Pa×s	[255.73; 472.84]
η	0.0043091	Pa×s	255.73	Joback Calculated Property
η	0.0020358	Pa×s	291.92	Joback Calculated Property
η	0.0011348	Pa×s	328.10	Joback Calculated Property
η	0.0007104	Pa×s	364.28	Joback Calculated Property
η	0.0004840	Pa×s	400.47	Joback Calculated Property
η	0.0003514	Pa×s	436.65	Joback Calculated Property
η	0.0002680	Pa×s	472.84	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Chloropropanoic acid butyl 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.