Chemical Properties of Pentanoic acid, 2-hydroxy-4-methyl-, methyl ester (CAS 40348-72-9)

InChI

InChI=1S/C7H14O3/c1-5(2)4-6(8)7(9)10-3/h5-6,8H,4H2,1-3H3

InChI Key

JOSNYUDSMPILKL-UHFFFAOYSA-N

Formula

C7H14O3

SMILES

COC(=O)C(O)CC(C)C

Molecular Weight¹

146.18

CAS

40348-72-9

Other Names

• Valeric acid, 2-hydroxy-4-methyl-, methyl ester
• methyl 2-hydroxy-4-methylpentanoate
• 2-Hydroxyisocaproic acid, methyl ester
• methyl 2-hydroxy-4-methylvalerate

• 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).
• 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	0.6197		Relay (1.0) Calculated Property
ΔfH°gas	-679.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.30	kJ/mol	Joback Calculated Property
ΔvapH°	63.87	kJ/mol	Relay (1.0) Calculated Property
IE	10.07	eV	Relay (1.0) Calculated Property
logPoct/wat	0.566		Crippen Calculated Property
McVol	122.800	ml/mol	McGowan Calculated Property
Pc	3166.83	kPa	Joback Calculated Property
Inp	[966.00; 1013.00]
Inp	994.90		NIST
Inp	1013.00		NIST
Inp	966.00		NIST
Inp	994.90		NIST
I	[1470.00; 1522.00]
I	1516.00		NIST
I	1510.00		NIST
I	1470.00		NIST
I	1522.00		NIST
I	1522.00		NIST
I	1470.00		NIST
Tboil	442.80	K	Relay (1.0) Calculated Property
Tc	635.73	K	Relay (1.0) Calculated Property
Tfus	260.61	K	Relay (1.0) Calculated Property
Vc	0.448	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l 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	[285.46; 342.49]	J/mol×K	[509.28; 682.78]
Cp,gas	285.46	J/mol×K	509.28	Joback Calculated Property
Cp,gas	296.04	J/mol×K	538.20	Joback Calculated Property
Cp,gas	306.19	J/mol×K	567.11	Joback Calculated Property
Cp,gas	315.91	J/mol×K	596.03	Joback Calculated Property
Cp,gas	325.19	J/mol×K	624.95	Joback Calculated Property
Cp,gas	334.05	J/mol×K	653.86	Joback Calculated Property
Cp,gas	342.49	J/mol×K	682.78	Joback Calculated Property
η	[0.0001200; 0.1134750]	Pa×s	[241.80; 509.28]
η	0.1134750	Pa×s	241.80	Joback Calculated Property
η	0.0148910	Pa×s	286.38	Joback Calculated Property
η	0.0033771	Pa×s	330.96	Joback Calculated Property
η	0.0010893	Pa×s	375.54	Joback Calculated Property
η	0.0004467	Pa×s	420.12	Joback Calculated Property
η	0.0002174	Pa×s	464.70	Joback Calculated Property
η	0.0001200	Pa×s	509.28	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, 2-hydroxy-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.
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