Chemical Properties of Hexanoic acid, cyclohexyl ester (CAS 6243-10-3)

InChI

InChI=1S/C12H22O2/c1-2-3-5-10-12(13)14-11-8-6-4-7-9-11/h11H,2-10H2,1H3

InChI Key

DTNOERNOMHQUCN-UHFFFAOYSA-N

Formula

C12H22O2

SMILES

CCCCCC(=O)OC1CCCCC1

Molecular Weight¹

198.30

CAS

6243-10-3

Other Names

• Cyclohexyl hexanoate
• Cyclohexyl caproate
• Cyclohexyl n-hexanoate

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-575.25	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.04	kJ/mol	Joback Calculated Property
ΔvapH°	67.65	kJ/mol	Relay (1.0) Calculated Property
IE	9.70	eV	Relay (1.0) Calculated Property
log10WS	-3.72		Relay (1.0) Calculated Property
logPoct/wat	3.443		Crippen Calculated Property
McVol	176.520	ml/mol	McGowan Calculated Property
Pc	2143.35	kPa	Joback Calculated Property
Inp	[1398.00; 1411.00]
Inp	1398.00		NIST
Inp	1411.00		NIST
I	[1695.00; 1695.00]
I	1695.00		NIST
I	1695.00		NIST
Tboil	517.04	K	Relay (1.0) Calculated Property
Tc	732.40	K	Relay (1.0) Calculated Property
Tfus	227.99	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[238.27; 631.60]	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			-4.82160e+01
Coefficient B			1.21112e+00
Coefficient C			-6.15400e-04
Coefficient D			8.41000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	238.27	J/mol×K	273.00	Calculated Property
Cp,gas	306.95	J/mol×K	353.78	Calculated Property
Cp,gas	368.77	J/mol×K	434.56	Calculated Property
Cp,gas	423.99	J/mol×K	515.33	Calculated Property
Cp,gas	472.88	J/mol×K	596.11	Calculated Property
Cp,gas	515.70	J/mol×K	676.89	Calculated Property
Cp,gas	552.71	J/mol×K	757.67	Calculated Property
Cp,gas	584.19	J/mol×K	838.44	Calculated Property
Cp,gas	610.40	J/mol×K	919.22	Calculated Property
Cp,gas	631.60	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0066180; 0.0002240]	Pa×s	[274.71; 524.22]	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			-1.21322e+01
Coefficient B			1.95435e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			274.71
Temperature range, max.			524.22
η	0.0066180	Pa×s	274.71	Calculated Property
η	0.0034475	Pa×s	302.43	Calculated Property
η	0.0020038	Pa×s	330.16	Calculated Property
η	0.0012668	Pa×s	357.88	Calculated Property
η	0.0008554	Pa×s	385.60	Calculated Property
η	0.0006089	Pa×s	413.33	Calculated Property
η	0.0004523	Pa×s	441.05	Calculated Property
η	0.0003481	Pa×s	468.77	Calculated Property
η	0.0002758	Pa×s	496.50	Calculated Property
η	0.0002240	Pa×s	524.22	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, cyclohexyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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