Chemical Properties of Pentanoic acid, 4-methyl-, methyl ester (CAS 2412-80-8)

InChI

InChI=1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3

InChI Key

KBCOVKHULBZKNY-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

COC(=O)CCC(C)C

Molecular Weight¹

130.18

CAS

2412-80-8

Other Names

• 4-Methyl-pentanoic acid methyl ester
• 4-Methylvaleric acid, methyl ester
• Methyl 4-methylpentanoate
• Methyl 4-methylvalerate
• Valeric acid, 4-methyl-, methyl ester

• 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	0.4404		Relay (1.0) Calculated Property
ΔfH°gas	-502.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.73	kJ/mol	Joback Calculated Property
ΔvapH°	46.72	kJ/mol	Relay (1.0) Calculated Property
IE	9.91	eV	Relay (1.0) Calculated Property
log10WS	-1.76		Relay (1.0) Calculated Property
logPoct/wat	1.596		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Pc	2838.39	kPa	Joback Calculated Property
Inp	[861.00; 900.20]
Inp	875.00		NIST
Inp	876.00		NIST
Inp	875.00		NIST
Inp	Outlier 900.20		NIST
Inp	861.00		NIST
Inp	880.00		NIST
Inp	875.00		NIST
I	[1094.00; 1136.00]
I	1136.00		NIST
I	1094.00		NIST
I	1094.00		NIST
Tboil	402.05	K	Relay (1.0) Calculated Property
Tc	590.10	K	Relay (1.0) Calculated Property
Tfus	184.14	K	Relay (1.0) Calculated Property
Vc	0.432	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	[233.86; 297.91]	J/mol×K	[417.54; 594.25]
Cp,gas	233.86	J/mol×K	417.54	Joback Calculated Property
Cp,gas	245.60	J/mol×K	446.99	Joback Calculated Property
Cp,gas	256.91	J/mol×K	476.44	Joback Calculated Property
Cp,gas	267.79	J/mol×K	505.90	Joback Calculated Property
Cp,gas	278.25	J/mol×K	535.35	Joback Calculated Property
Cp,gas	288.29	J/mol×K	564.80	Joback Calculated Property
Cp,gas	297.91	J/mol×K	594.25	Joback Calculated Property
η	[0.0002434; 0.0106922]	Pa×s	[195.98; 417.54]
η	0.0106922	Pa×s	195.98	Joback Calculated Property
η	0.0034531	Pa×s	232.91	Joback Calculated Property
η	0.0015195	Pa×s	269.83	Joback Calculated Property
η	0.0008147	Pa×s	306.76	Joback Calculated Property
η	0.0004995	Pa×s	343.69	Joback Calculated Property
η	0.0003367	Pa×s	380.61	Joback Calculated Property
η	0.0002434	Pa×s	417.54	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, 4-methyl-, methyl 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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