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

• ω : Acentric Factor.
• 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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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_c : Critical Pressure (kPa).
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3924		Relay (1.0) Calculated Property
ΔcH°liquid	-4590.00 ± 2.80	kJ/mol	NIST
ΔfG°	-192.99	kJ/mol	Joback Calculated Property
ΔfH°gas	-507.20 ± 3.00	kJ/mol	NIST
ΔfH°liquid	-558.90 ± 3.00	kJ/mol	NIST
ΔfusH°	11.10	kJ/mol	Joback Calculated Property
ΔvapH°	54.68	kJ/mol	Relay (1.0) Calculated Property
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
Pc	3322.01	kPa	Joback 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
I	[1343.00; 1379.00]
I	1379.00		NIST
I	1343.00		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
Tc	659.96	K	Relay (1.0) Calculated Property
Tfus	230.80	K	Relay (1.0) Calculated Property
Ttriple	224.64 ± 0.15	K	NIST
Vc	0.431	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[263.26; 348.27]	J/mol×K	[478.28; 689.84]
Cp,gas	263.26	J/mol×K	478.28	Joback Calculated Property
Cp,gas	279.37	J/mol×K	513.54	Joback Calculated Property
Cp,gas	294.69	J/mol×K	548.80	Joback Calculated Property
Cp,gas	309.24	J/mol×K	584.06	Joback Calculated Property
Cp,gas	323.01	J/mol×K	619.32	Joback Calculated Property
Cp,gas	336.02	J/mol×K	654.58	Joback Calculated Property
Cp,gas	348.27	J/mol×K	689.84	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	1.44100		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
• 1-Propanol + Acetic acid, cyclohexyl ester + Water
• Butanoic acid + Acetic acid, cyclohexyl ester + Water
• Acetic acid, cyclohexyl ester + 1-Decanol
• 2-Furanmethanol, tetrahydro- + Acetic acid, cyclohexyl ester + Water
• Pentanoic acid, 4-oxo- + Acetic acid, cyclohexyl ester + Water

Sources

• Cheméo Relay (1.0)
• 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
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.