Chemical Properties of Isobutyl 2-methylvalerate (CAS 6297-42-3)

InChI

InChI=1S/C10H20O2/c1-5-6-9(4)10(11)12-7-8(2)3/h8-9H,5-7H2,1-4H3

InChI Key

VSNXGQJZBDUEOD-UHFFFAOYSA-N

Formula

C10H20O2

SMILES

CCCC(C)C(=O)OCC(C)C

Molecular Weight¹

172.26

CAS

6297-42-3

Other Names

• Pentanoic acid, 2-methyl, 2-methylpropyl ester
• Isobutyl 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	0.5379		Relay (1.0) Calculated Property
ΔfH°gas	-590.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.98	kJ/mol	Joback Calculated Property
ΔvapH°	51.15	kJ/mol	Relay (1.0) Calculated Property
IE	9.67	eV	Relay (1.0) Calculated Property
log10WS	-2.92		Relay (1.0) Calculated Property
logPoct/wat	2.622		Crippen Calculated Property
McVol	159.200	ml/mol	McGowan Calculated Property
Pc	2149.31	kPa	Joback Calculated Property
Inp	[1064.00; 1064.00]
Inp	1064.00		NIST
Inp	1064.00		NIST
Inp	1064.00		NIST
Inp	1064.00		NIST
I	[1417.00; 1417.00]
I	1417.00		NIST
I	1417.00		NIST
Tboil	440.49	K	Relay (1.0) Calculated Property
Tc	630.19	K	Relay (1.0) Calculated Property
Tfus	207.90	K	Relay (1.0) Calculated Property
Vc	0.600	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[233.33; 544.42]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.58430e+01
Coefficient B			9.10880e-01
Coefficient C			-4.32000e-04
Coefficient D			4.97000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	233.33	J/mol×K	273.00	Calculated Property
Cp,gas	286.22	J/mol×K	353.78	Calculated Property
Cp,gas	334.17	J/mol×K	434.56	Calculated Property
Cp,gas	377.33	J/mol×K	515.33	Calculated Property
Cp,gas	415.85	J/mol×K	596.11	Calculated Property
Cp,gas	449.89	J/mol×K	676.89	Calculated Property
Cp,gas	479.61	J/mol×K	757.67	Calculated Property
Cp,gas	505.17	J/mol×K	838.44	Calculated Property
Cp,gas	526.72	J/mol×K	919.22	Calculated Property
Cp,gas	544.42	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0162083; 0.0002220]	Pa×s	[214.79; 463.51]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.21179e+01
Coefficient B			1.71740e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			214.79
Temperature range, max.			463.51
η	0.0162083	Pa×s	214.79	Calculated Property
η	0.0065146	Pa×s	242.43	Calculated Property
η	0.0031554	Pa×s	270.06	Calculated Property
η	0.0017485	Pa×s	297.70	Calculated Property
η	0.0010711	Pa×s	325.33	Calculated Property
η	0.0007085	Pa×s	352.97	Calculated Property
η	0.0004976	Pa×s	380.60	Calculated Property
η	0.0003667	Pa×s	408.24	Calculated Property
η	0.0002808	Pa×s	435.87	Calculated Property
η	0.0002220	Pa×s	463.51	Calculated Property

Similar Compounds

Find more compounds similar to Isobutyl 2-methylvalerate.

Sources

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

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