Chemical Properties of Hexanoic acid, 3-hydroxy-, methyl ester (CAS 21188-58-9)

InChI

InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3

InChI Key

ACCRBMDJCPPJDX-UHFFFAOYSA-N

Formula

C7H14O3

SMILES

CCCC(O)CC(=O)OC

Molecular Weight¹

146.18

CAS

21188-58-9

Other Names

• Methyl 3-hydroxycaproate
• Methyl 3-hydroxyhexanoate

• 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	0.6512		Relay (1.0) Calculated Property
ΔfH°gas	-684.53	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.82	kJ/mol	Joback Calculated Property
ΔvapH°	67.15	kJ/mol	Relay (1.0) Calculated Property
IE	10.12	eV	Relay (1.0) Calculated Property
log10WS	-0.34		Relay (1.0) Calculated Property
logPoct/wat	0.710		Crippen Calculated Property
McVol	122.800	ml/mol	McGowan Calculated Property
Pc	3138.51	kPa	Joback Calculated Property
Inp	[1019.00; 1049.00]
Inp	1026.00		NIST
Inp	1026.00		NIST
Inp	1026.00		NIST
Inp	1031.00		NIST
Inp	1048.00		NIST
Inp	1019.00		NIST
Inp	1049.00		NIST
Inp	1026.00		NIST
Inp	1029.00		NIST
Inp	1049.00		NIST
I	[1626.00; 1643.00]
I	1631.00		NIST
I	1628.00		NIST
I	1643.00		NIST
I	1640.00		NIST
I	1641.00		NIST
I	1632.00		NIST
I	1637.00		NIST
I	1640.00		NIST
I	1626.00		NIST
I	1630.00		NIST
I	1632.00		NIST
I	1639.00		NIST
I	1631.00		NIST
I	1632.00		NIST
I	1639.00		NIST
I	1640.00		NIST
I	1626.00		NIST
Tboil	453.23	K	Relay (1.0) Calculated Property
Tc	648.42	K	Relay (1.0) Calculated Property
Tfus	252.73	K	Relay (1.0) Calculated Property
Vc	0.459	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	[285.18; 340.96]	J/mol×K	[509.72; 679.88]
Cp,gas	285.18	J/mol×K	509.72	Joback Calculated Property
Cp,gas	295.50	J/mol×K	538.08	Joback Calculated Property
Cp,gas	305.40	J/mol×K	566.44	Joback Calculated Property
Cp,gas	314.90	J/mol×K	594.80	Joback Calculated Property
Cp,gas	323.99	J/mol×K	623.16	Joback Calculated Property
Cp,gas	332.67	J/mol×K	651.52	Joback Calculated Property
Cp,gas	340.96	J/mol×K	679.88	Joback Calculated Property
η	[0.0001267; 0.0522625]	Pa×s	[256.80; 509.72]
η	0.0522625	Pa×s	256.80	Joback Calculated Property
η	0.0094402	Pa×s	298.95	Joback Calculated Property
η	0.0026029	Pa×s	341.11	Joback Calculated Property
η	0.0009528	Pa×s	383.26	Joback Calculated Property
η	0.0004257	Pa×s	425.41	Joback Calculated Property
η	0.0002199	Pa×s	467.57	Joback Calculated Property
η	0.0001267	Pa×s	509.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 3-hydroxy-, 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.
These property values are available through the Cheméo API. A free account gives you an access key.