Chemical Properties of Acetic acid, cyclohexyl ester (CAS 622-45-7)

InChI

InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3

InChI Key

YYLLIJHXUHJATK-UHFFFAOYSA-N

Formula

C8H14O2

SMILES

CC(=O)OC1CCCCC1

Molecular Weight¹

142.20

CAS

622-45-7

Other Names

• Acetoxycyclohexane
• Cyclohexanol, acetate
• Cyclohexanolazetat
• Cyclohexanyl acetate
• Cyclohexyl ester of acetic acid
• Cyclohexylester kyseliny octove
• Hexalin acetate
• NSC 8772
• UN 2243
• cyclohexanol acetate
• cyclohexyl acetate
• cyclohexyl ethanoate
• ethanoic acid, cyclohexyl ester

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-4590.00 ± 2.80	kJ/mol	NIST
ΔfH°gas	-507.20 ± 3.00	kJ/mol	NIST
ΔfH°liquid	-558.90 ± 3.00	kJ/mol	NIST
ΔfusH°	12.68	kJ/mol	Joback Calculated Property
ΔvapH°	[51.70; 56.50]	kJ/mol
ΔvapH°	52.30 ± 0.20	kJ/mol	NIST
ΔvapH°	Outlier 56.50 ± 0.50	kJ/mol	NIST
ΔvapH°	52.60 ± 0.50	kJ/mol	NIST
ΔvapH°	52.30 ± 0.80	kJ/mol	NIST
ΔvapH°	51.70	kJ/mol	NIST
ΔvapH°	51.73 ± 0.23	kJ/mol	NIST
ΔvapH°	51.70 ± 0.20	kJ/mol	NIST
IE	9.79	eV	Relay (1.0) Calculated Property
log10WS	-1.67		Aq. Solubility Prediction
logPoct/wat	1.882		Crippen Calculated Property
McVol	120.160	ml/mol	McGowan Calculated Property
Inp	[999.00; 1043.00]
Inp	Outlier 999.00		NIST
Inp	1023.00		NIST
Inp	1010.00		NIST
Inp	1024.00		NIST
Inp	1043.00		NIST
Inp	1042.00		NIST
Inp	1043.00		NIST
Inp	1043.00		NIST
Inp	1043.00		NIST
Inp	1043.00		NIST
Inp	1043.00		NIST
Inp	1043.00		NIST
Inp	1017.00		NIST
Inp	1024.00		NIST
Inp	1010.00		NIST
Inp	1027.00		NIST
Inp	1043.00		NIST
Inp	1027.00		NIST
Inp	1024.00		NIST
Inp	1043.00		NIST
I	[1343.00; 1379.00]
I	1379.00		NIST
I	1343.00		NIST
I	1379.00		NIST
Tboil	[446.20; 450.20]	K
Tboil	446.26 ± 0.20	K	NIST
Tboil	446.20	K	NIST
Tboil	447.00	K	NIST
Tboil	450.20 ± 1.00	K	NIST
Tfus	226.81	K	Relay (1.0) Calculated Property
Ttriple	224.64 ± 0.15	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[257.31; 344.21]	J/mol×K	[460.41; 668.65]
Cp,gas	257.31	J/mol×K	460.41	Joback Calculated Property
Cp,gas	273.83	J/mol×K	495.12	Joback Calculated Property
Cp,gas	289.53	J/mol×K	529.82	Joback Calculated Property
Cp,gas	304.40	J/mol×K	564.53	Joback Calculated Property
Cp,gas	318.47	J/mol×K	599.23	Joback Calculated Property
Cp,gas	331.73	J/mol×K	633.94	Joback Calculated Property
Cp,gas	344.21	J/mol×K	668.65	Joback Calculated Property
η	[0.0010100; 0.0019500]	Pa×s	[300.00; 340.00]
η	0.0019500	Pa×s	300.00	Temperature and composition dependence of the density and viscosity of binary mixtures of (1-decanol + fragrance material)
η	0.0016100	Pa×s	310.00	Temperature and composition dependence of the density and viscosity of binary mixtures of (1-decanol + fragrance material)
η	0.0013600	Pa×s	320.00	Temperature and composition dependence of the density and viscosity of binary mixtures of (1-decanol + fragrance material)
η	0.0011600	Pa×s	330.00	Temperature and composition dependence of the density and viscosity of binary mixtures of (1-decanol + fragrance material)
η	0.0010100	Pa×s	340.00	Temperature and composition dependence of the density and viscosity of binary mixtures of (1-decanol + fragrance material)
ΔfusH	8.00	kJ/mol	224.60	NIST
ΔvapH	[46.70; 52.16]	kJ/mol	[300.11; 407.00]
ΔvapH	52.16	kJ/mol	300.11	Comprehensive Study of Vapor Pressures and Enthalpies of Vaporization of Cyclohexyl Esters
ΔvapH	46.70	kJ/mol	407.00	NIST
n0	[1.43980; 1.44340]		[293.00; 293.20]
n0	1.43980		293.00	Quaternary Liquid-Liquid Equilibrium of Water + Acetic Acid + Propionic Acid + Solvent (Amyl Alcohol, Cyclohexyl Acetate, or Toluene) Systems
n0	1.44220		293.15	Phase equilibria of water + 1-propanol + solvent (n-amyl acetate, cyclohexanol, and cyclohexyl acetate) at T = 298.2K
n0	1.44340		293.15	(Liquid + liquid) equilibria of (water + butyric acid + cyclohexyl acetate) ternary system
n0	1.44250		293.15	Liquid-liquid equilibria study of the (water + phosphoric acid + hexyl or cyclohexyl acetate) systems at T = (298.15, 308.15, and 318.15) K: Measurement and thermodynamic modelling
n0	1.44210		293.15	Distribution of Butyric Acid between Water and Several Solvents
n0	1.44100		293.20	Phase Equilibria for the Ternary Liquid Systems of (Water + Tetrahydrofurfuryl Alcohol + Cyclic Solvent) at 298.2 K

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[333.96; 474.11]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.44507e+01
Coefficient B			-3.61094e+03
Coefficient C			-7.90080e+01
Temperature range, min.			333.96
Temperature range, max.			474.11
Pvap	1.33	kPa	333.96	Calculated Property
Pvap	3.01	kPa	349.53	Calculated Property
Pvap	6.23	kPa	365.10	Calculated Property
Pvap	11.95	kPa	380.68	Calculated Property
Pvap	21.51	kPa	396.25	Calculated Property
Pvap	36.63	kPa	411.82	Calculated Property
Pvap	59.49	kPa	427.39	Calculated Property
Pvap	92.70	kPa	442.97	Calculated Property
Pvap	139.27	kPa	458.54	Calculated Property
Pvap	202.64	kPa	474.11	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, cyclohexyl ester.

Mixtures

• Acetic acid, cyclohexyl ester + Water
• Pentanoic acid, 4-oxo- + Acetic acid, cyclohexyl ester + Water
• Acetic acid, cyclohexyl ester + 1-Decanol
• 1-Propanol + Acetic acid, cyclohexyl ester + Water
• Butanoic acid + Acetic acid, cyclohexyl ester + Water
• Acetic acid, cyclohexyl ester + Water + Phosphoric Acid
• 2-Furanmethanol, tetrahydro- + Acetic acid, cyclohexyl ester + Water

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Phase equilibria of water + 1-propanol + solvent (n-amyl acetate, cyclohexanol, and cyclohexyl acetate) at T = 298.2K
• (Liquid + liquid) equilibria of (water + butyric acid + cyclohexyl acetate) ternary system
• Phase equilibria for ternary liquid systems of (water + levulinic acid + cyclic solvent) at T = 298.2 K: Thermodynamic modeling
• Solubility of fragrance raw materials in water: Experimental study, correlations, and Mod. UNIFAC (Do) predictions
• Liquid-liquid equilibria study of the (water + phosphoric acid + hexyl or cyclohexyl acetate) systems at T = (298.15, 308.15, and 318.15) K: Measurement and thermodynamic modelling
• Temperature and composition dependence of the density and viscosity of binary mixtures of (1-decanol + fragrance material)
• Comprehensive Study of Vapor Pressures and Enthalpies of Vaporization of Cyclohexyl Esters
• Phase Equilibria for the Ternary Liquid Systems of (Water + Tetrahydrofurfuryl Alcohol + Cyclic Solvent) at 298.2 K
• Quaternary Liquid-Liquid Equilibrium of Water + Acetic Acid + Propionic Acid + Solvent (Amyl Alcohol, Cyclohexyl Acetate, or Toluene) Systems
• Distribution of Butyric Acid between Water and Several Solvents
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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