Chemical Properties of Butanoic acid, 3-chloro, 1-methylbutyl ester

InChI

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

InChI Key

SEMCDZABCCWUBJ-UHFFFAOYSA-N

Formula

C9H17ClO2

SMILES

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

Molecular Weight¹

192.68

• 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point 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	-611.72	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.59	kJ/mol	Joback Calculated Property
ΔvapH°	58.00	kJ/mol	Relay (1.0) Calculated Property
IE	10.13	eV	Relay (1.0) Calculated Property
log10WS	-2.80		Relay (1.0) Calculated Property
logPoct/wat	2.736		Crippen Calculated Property
McVol	157.350	ml/mol	McGowan Calculated Property
Inp	[1151.00; 1174.00]
Inp	1156.00		NIST
Inp	1151.00		NIST
Inp	1174.00		NIST
Inp	1167.00		NIST
Inp	1162.00		NIST
Inp	1156.00		NIST
I	[1511.00; 1533.00]
I	1519.00		NIST
I	1533.00		NIST
I	1514.00		NIST
I	1511.00		NIST
Tboil	450.45	K	Relay (1.0) Calculated Property
Tfus	217.40	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, 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	[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, 3-chloro, 1-methylbutyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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