Chemical Properties of Propionic acid, 2-chloro-, isopropyl ester (CAS 40058-87-5)

InChI

InChI=1S/C6H11ClO2/c1-4(2)9-6(8)5(3)7/h4-5H,1-3H3

InChI Key

BOKVSRHWZPCJRN-UHFFFAOYSA-N

Formula

C6H11ClO2

SMILES

CC(C)OC(=O)C(C)Cl

Molecular Weight¹

150.60

CAS

40058-87-5

Other Names

• 2-Chloropropionic acid isopropyl ester
• Isopropyl 2-chloropropionate
• UN 2934
• Propionic acid, 2-chloro-, 1-methylethyl ester
• 1-Methylethyl 2-chloropropanoate
• Propanoic acid, 2-chloro-, 1-methylethyl ester
• Isopropyl, alpha-chloro propionate
• Isopropyl 2-chloropropanoate

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-551.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.82	kJ/mol	Joback Calculated Property
ΔvapH°	48.25	kJ/mol	Relay (1.0) Calculated Property
IE	10.33	eV	Relay (1.0) Calculated Property
log10WS	-1.51		Relay (1.0) Calculated Property
logPoct/wat	1.565		Crippen Calculated Property
McVol	115.080	ml/mol	McGowan Calculated Property
Pc	3052.41	kPa	Joback Calculated Property
Inp	[866.00; 886.00]
Inp	873.00		NIST
Inp	866.00		NIST
Inp	886.00		NIST
Inp	885.00		NIST
Inp	880.00		NIST
Inp	876.00		NIST
Inp	876.00		NIST
Inp	873.00		NIST
Inp	876.00		NIST
I	[1216.00; 1264.00]
I	1233.00		NIST
I	1264.00		NIST
I	1229.00		NIST
I	1226.00		NIST
I	1216.00		NIST
Tboil	401.57	K	Relay (1.0) Calculated Property
Tc	598.16	K	Relay (1.0) Calculated Property
Tfus	233.10	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[221.60; 278.35]	J/mol×K	[431.65; 620.95]
Cp,gas	221.60	J/mol×K	431.65	Joback Calculated Property
Cp,gas	232.14	J/mol×K	463.20	Joback Calculated Property
Cp,gas	242.25	J/mol×K	494.75	Joback Calculated Property
Cp,gas	251.92	J/mol×K	526.30	Joback Calculated Property
Cp,gas	261.16	J/mol×K	557.85	Joback Calculated Property
Cp,gas	269.97	J/mol×K	589.40	Joback Calculated Property
Cp,gas	278.35	J/mol×K	620.95	Joback Calculated Property
η	[0.0002620; 0.0153609]	Pa×s	[199.63; 431.65]
η	0.0153609	Pa×s	199.63	Joback Calculated Property
η	0.0044938	Pa×s	238.30	Joback Calculated Property
η	0.0018530	Pa×s	276.97	Joback Calculated Property
η	0.0009493	Pa×s	315.64	Joback Calculated Property
η	0.0005628	Pa×s	354.31	Joback Calculated Property
η	0.0003698	Pa×s	392.98	Joback Calculated Property
η	0.0002620	Pa×s	431.65	Joback Calculated Property

Similar Compounds

Find more compounds similar to Propionic acid, 2-chloro-, isopropyl 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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