Chemical Properties of Pentanoic acid, 2-methyl-, butyl ester (CAS 6297-41-2)

InChI

InChI=1S/C10H20O2/c1-4-6-8-12-10(11)9(3)7-5-2/h9H,4-8H2,1-3H3

InChI Key

FMVUGLMJUHFPSJ-UHFFFAOYSA-N

Formula

C10H20O2

SMILES

CCCCOC(=O)C(C)CCC

Molecular Weight¹

172.26

CAS

6297-41-2

Other Names

• Butyl 2-methylvalerate
• Valeric acid, 2-methyl-, butyl ester
• 2-Methylpentanoic acid, butyl ester
• Butyl 2-methylpentanoate

• ω : Acentric Factor.
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5667		Relay (1.0) Calculated Property
ΔfH°gas	-577.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.50	kJ/mol	Joback Calculated Property
ΔvapH°	53.99	kJ/mol	Relay (1.0) Calculated Property
IE	9.63	eV	Relay (1.0) Calculated Property
log10WS	-2.92		Relay (1.0) Calculated Property
logPoct/wat	2.766		Crippen Calculated Property
McVol	159.200	ml/mol	McGowan Calculated Property
Pc	2133.46	kPa	Joback Calculated Property
Inp	[1097.00; 1097.00]
Inp	1097.00		NIST
Inp	1097.00		NIST
Inp	1097.00		NIST
I	[1313.00; 1313.00]
I	1313.00		NIST
I	1313.00		NIST
Tboil	444.00	K	Relay (1.0) Calculated Property
Tc	642.43	K	Relay (1.0) Calculated Property
Tfus	197.57	K	Relay (1.0) Calculated Property
Vc	0.601	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[361.91; 442.05]	J/mol×K	[486.18; 659.02]
Cp,gas	361.91	J/mol×K	486.18	Joback Calculated Property
Cp,gas	376.70	J/mol×K	514.99	Joback Calculated Property
Cp,gas	390.91	J/mol×K	543.79	Joback Calculated Property
Cp,gas	404.54	J/mol×K	572.60	Joback Calculated Property
Cp,gas	417.60	J/mol×K	601.41	Joback Calculated Property
Cp,gas	430.10	J/mol×K	630.21	Joback Calculated Property
Cp,gas	442.05	J/mol×K	659.02	Joback Calculated Property
η	[0.0001976; 0.0093278]	Pa×s	[229.79; 486.18]
η	0.0093278	Pa×s	229.79	Joback Calculated Property
η	0.0029651	Pa×s	272.52	Joback Calculated Property
η	0.0012860	Pa×s	315.25	Joback Calculated Property
η	0.0006808	Pa×s	357.99	Joback Calculated Property
η	0.0004128	Pa×s	400.72	Joback Calculated Property
η	0.0002756	Pa×s	443.45	Joback Calculated Property
η	0.0001976	Pa×s	486.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, 2-methyl-, butyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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