Chemical Properties of Propanoic acid, 3-chloro-, 1-methylethyl ester (CAS 691-93-0)

InChI

InChI=1S/C6H11ClO2/c1-5(2)9-6(8)3-4-7/h5H,3-4H2,1-2H3

InChI Key

YPAMSUOJRFMSIA-UHFFFAOYSA-N

Formula

C6H11ClO2

SMILES

CC(C)OC(=O)CCCl

Molecular Weight¹

150.60

CAS

691-93-0

Other Names

• Propionic acid, 3-chloro-, isopropyl ester
• Isopropyl 3-chloropropionate
• Isopropyl-beta-chloro propionate
• 3-Chloropropionic acid, isopropyl ester

• 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_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
ΔcH°liquid	-3396.00	kJ/mol	NIST
ΔfH°gas	-530.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.34	kJ/mol	Joback Calculated Property
ΔvapH°	49.23	kJ/mol	Relay (1.0) Calculated Property
IE	10.26	eV	Relay (1.0) Calculated Property
log10WS	-1.42		Relay (1.0) Calculated Property
logPoct/wat	1.567		Crippen Calculated Property
McVol	115.080	ml/mol	McGowan Calculated Property
Pc	3025.61	kPa	Joback Calculated Property
Inp	[930.00; 952.00]
Inp	939.00		NIST
Inp	930.00		NIST
Inp	951.00		NIST
Inp	952.00		NIST
Inp	947.00		NIST
Inp	945.00		NIST
Inp	943.00		NIST
I	[1366.00; 1388.00]
I	1372.00		NIST
I	1388.00		NIST
I	1374.00		NIST
I	1371.00		NIST
I	1366.00		NIST
Tboil	415.85	K	Relay (1.0) Calculated Property
Tc	618.62	K	Relay (1.0) Calculated Property
Tfus	220.55	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	[221.51; 276.72]	J/mol×K	[432.09; 617.11]
Cp,gas	221.51	J/mol×K	432.09	Joback Calculated Property
Cp,gas	231.73	J/mol×K	462.93	Joback Calculated Property
Cp,gas	241.54	J/mol×K	493.76	Joback Calculated Property
Cp,gas	250.94	J/mol×K	524.60	Joback Calculated Property
Cp,gas	259.94	J/mol×K	555.44	Joback Calculated Property
Cp,gas	268.53	J/mol×K	586.27	Joback Calculated Property
Cp,gas	276.72	J/mol×K	617.11	Joback Calculated Property
η	[0.0002734; 0.0086734]	Pa×s	[214.63; 432.09]
η	0.0086734	Pa×s	214.63	Joback Calculated Property
η	0.0032153	Pa×s	250.87	Joback Calculated Property
η	0.0015313	Pa×s	287.12	Joback Calculated Property
η	0.0008612	Pa×s	323.36	Joback Calculated Property
η	0.0005439	Pa×s	359.60	Joback Calculated Property
η	0.0003737	Pa×s	395.85	Joback Calculated Property
η	0.0002734	Pa×s	432.09	Joback Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 3-chloro-, 1-methylethyl 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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