Chemical Properties of Butanoic acid, 2-chloro, 3-methylbutyl ester (CAS 62108-78-5)

InChI

InChI=1S/C9H17ClO2/c1-4-8(10)9(11)12-6-5-7(2)3/h7-8H,4-6H2,1-3H3

InChI Key

WDSOYGRXTBCUIP-UHFFFAOYSA-N

Formula

C9H17ClO2

SMILES

CCC(Cl)C(=O)OCCC(C)C

Molecular Weight¹

192.68

CAS

62108-78-5

Other Names

• 3-Methylbutyl 2-chlorobutyrate

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

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	[-5310.80; -5300.70]	kJ/mol
ΔcH°liquid	-5310.80 ± 8.40	kJ/mol	NIST
ΔcH°liquid	-5300.70	kJ/mol	NIST
ΔfH°gas	-630.10 ± 9.60	kJ/mol	NIST
ΔfH°liquid	-684.10 ± 8.40	kJ/mol	NIST
ΔfusH°	20.59	kJ/mol	Joback Calculated Property
ΔvapH°	54.00 ± 4.20	kJ/mol	NIST
log10WS	-3.08		Relay (1.0) Calculated Property
logPoct/wat	2.593		Crippen Calculated Property
McVol	157.350	ml/mol	McGowan Calculated Property
Pc	2271.90	kPa	Joback Calculated Property
Inp	[1165.00; 1189.00]
Inp	1168.00		NIST
Inp	1165.00		NIST
Inp	1189.00		NIST
Inp	1177.00		NIST
Inp	1173.00		NIST
Inp	1168.00		NIST
I	[1503.00; 1529.00]
I	1513.00		NIST
I	1529.00		NIST
I	1504.00		NIST
I	1503.00		NIST
Tboil	468.07	K	Relay (1.0) Calculated Property
Tc	663.79	K	Relay (1.0) Calculated Property
Tfus	224.21	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[347.46; 421.09]	J/mol×K	[500.29; 683.94]
Cp,gas	347.46	J/mol×K	500.29	Joback Calculated Property
Cp,gas	361.22	J/mol×K	530.90	Joback Calculated Property
Cp,gas	374.37	J/mol×K	561.51	Joback Calculated Property
Cp,gas	386.93	J/mol×K	592.11	Joback Calculated Property
Cp,gas	398.90	J/mol×K	622.72	Joback Calculated Property
Cp,gas	410.28	J/mol×K	653.33	Joback Calculated Property
Cp,gas	421.09	J/mol×K	683.94	Joback Calculated Property
η	[0.0002007; 0.0121129]	Pa×s	[233.44; 500.29]
η	0.0121129	Pa×s	233.44	Joback Calculated Property
η	0.0035397	Pa×s	277.91	Joback Calculated Property
η	0.0014524	Pa×s	322.39	Joback Calculated Property
η	0.0007397	Pa×s	366.87	Joback Calculated Property
η	0.0004358	Pa×s	411.34	Joback Calculated Property
η	0.0002847	Pa×s	455.81	Joback Calculated Property
η	0.0002007	Pa×s	500.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 2-chloro, 3-methylbutyl 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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