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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[182.50; 407.78]	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			2.55430e+01
Coefficient B			6.53940e-01
Coefficient C			-2.96000e-04
Coefficient D			2.43000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	182.50	J/mol×K	273.00	Calculated Property
Cp,gas	220.92	J/mol×K	353.78	Calculated Property
Cp,gas	255.81	J/mol×K	434.56	Calculated Property
Cp,gas	287.26	J/mol×K	515.33	Calculated Property
Cp,gas	315.33	J/mol×K	596.11	Calculated Property
Cp,gas	340.10	J/mol×K	676.89	Calculated Property
Cp,gas	361.66	J/mol×K	757.67	Calculated Property
Cp,gas	380.07	J/mol×K	838.44	Calculated Property
Cp,gas	395.42	J/mol×K	919.22	Calculated Property
Cp,gas	407.78	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0522625; 0.0001956]	Pa×s	[256.80; 475.91]	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			-1.50881e+01
Coefficient B			3.11669e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			256.80
Temperature range, max.			475.91
η	0.0522625	Pa×s	256.80	Calculated Property
η	0.0182708	Pa×s	281.15	Calculated Property
η	0.0075522	Pa×s	305.49	Calculated Property
η	0.0035566	Pa×s	329.84	Calculated Property
η	0.0018576	Pa×s	354.18	Calculated Property
η	0.0010548	Pa×s	378.53	Calculated Property
η	0.0006413	Pa×s	402.88	Calculated Property
η	0.0004127	Pa×s	427.22	Calculated Property
η	0.0002785	Pa×s	451.57	Calculated Property
η	0.0001956	Pa×s	475.91	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

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