Chemical Properties of Ethyl dl-2-hydroxycaproate (CAS 6946-90-3)

InChI

InChI=1S/C8H16O3/c1-3-5-6-7(9)8(10)11-4-2/h7,9H,3-6H2,1-2H3

InChI Key

MRYSSTRVUMCKKB-UHFFFAOYSA-N

Formula

C8H16O3

SMILES

CCCCC(O)C(=O)OCC

Molecular Weight¹

160.21

CAS

6946-90-3

Other Names

• Ethyl 2-(DL)-hydroxyhexanoate
• Ethyl 2-hydroxyhexanoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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	0.6890		Relay (1.0) Calculated Property
ΔfG°	-433.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-708.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.41	kJ/mol	Joback Calculated Property
ΔvapH°	66.82	kJ/mol	Relay (1.0) Calculated Property
IE	9.99	eV	Relay (1.0) Calculated Property
log10WS	-0.64		Relay (1.0) Calculated Property
logPoct/wat	1.101		Crippen Calculated Property
McVol	136.890	ml/mol	McGowan Calculated Property
Pc	2826.33	kPa	Joback Calculated Property
Inp	[1041.00; 1077.00]
Inp	1062.00		NIST
Inp	1061.00		NIST
Inp	1062.00		NIST
Inp	1042.00		NIST
Inp	1077.00		NIST
Inp	1062.00		NIST
Inp	1041.00		NIST
I	[1527.00; 1592.00]
I	1544.00		NIST
I	1528.00		NIST
I	Outlier 1592.00		NIST
I	1533.00		NIST
I	1542.00		NIST
I	1527.00		NIST
I	1544.00		NIST
I	1540.00		NIST
I	1544.00		NIST
I	1531.00		NIST
I	1552.00		NIST
I	1542.00		NIST
I	1544.00		NIST
I	1533.00		NIST
Tboil	468.20	K	NIST
Tc	657.34	K	Relay (1.0) Calculated Property
Tfus	261.44	K	Relay (1.0) Calculated Property
Vc	0.523	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[203.72; 459.37]	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			2.46340e+01
Coefficient B			7.48940e-01
Coefficient C			-3.50400e-04
Coefficient D			3.62000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	203.72	J/mol×K	273.00	Calculated Property
Cp,gas	247.34	J/mol×K	353.78	Calculated Property
Cp,gas	286.89	J/mol×K	434.56	Calculated Property
Cp,gas	322.49	J/mol×K	515.33	Calculated Property
Cp,gas	354.24	J/mol×K	596.11	Calculated Property
Cp,gas	382.26	J/mol×K	676.89	Calculated Property
Cp,gas	406.68	J/mol×K	757.67	Calculated Property
Cp,gas	427.59	J/mol×K	838.44	Calculated Property
Cp,gas	445.12	J/mol×K	919.22	Calculated Property
Cp,gas	459.37	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0400414; 0.0001738]	Pa×s	[268.07; 491.10]	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			-1.51955e+01
Coefficient B			3.21085e+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.			268.07
Temperature range, max.			491.10
η	0.0400414	Pa×s	268.07	Calculated Property
η	0.0145324	Pa×s	292.85	Calculated Property
η	0.0061780	Pa×s	317.63	Calculated Property
η	0.0029725	Pa×s	342.41	Calculated Property
η	0.0015787	Pa×s	367.19	Calculated Property
η	0.0009082	Pa×s	391.97	Calculated Property
η	0.0005580	Pa×s	416.75	Calculated Property
η	0.0003621	Pa×s	441.54	Calculated Property
η	0.0002461	Pa×s	466.32	Calculated Property
η	0.0001738	Pa×s	491.10	Calculated Property

Similar Compounds

Find more compounds similar to Ethyl dl-2-hydroxycaproate.

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.
These property values are available through the Cheméo API. A free account gives you an access key.