Chemical Properties of 4-tert-Butylcyclohexyl acetate (CAS 32210-23-4)

InChI

InChI=1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3

InChI Key

MBZRJSQZCBXRGK-UHFFFAOYSA-N

Formula

C12H22O2

SMILES

CC(=O)OC1CCC(C(C)(C)C)CC1

Molecular Weight¹

198.31

CAS

32210-23-4

Other Names

• 4-t-Butylcyclohexyl acetate
• 4-tert-Butylcyclohexanol acetate
• 4-tert-Butylhexahydrophenyl acetate
• Acetic acid p-tert-butylcyclohexyl ester
• Acetic acid, (4-tert-butylcyclohexyl) ester
• Cyclohexanol, 4-(1,1-dimethylethyl)-, 1-acetate
• Cyclohexanol, 4-(1,1-dimethylethyl)-, acetate
• Cyclohexanol, 4-tert-butyl-, acetate
• NSC 163103
• Vertenex
• p-tert-Butyl cyclohexyl acetate

• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point 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	-555.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.70	kJ/mol	Joback Calculated Property
ΔvapH°	68.71	kJ/mol	Relay (1.0) Calculated Property
IE	9.31	eV	Relay (1.0) Calculated Property
log10WS	-3.37		Relay (1.0) Calculated Property
logPoct/wat	3.154		Crippen Calculated Property
McVol	176.520	ml/mol	McGowan Calculated Property
Inp	[1304.00; 1373.00]
Inp	1348.00		NIST
Inp	1352.00		NIST
Inp	1316.00		NIST
Inp	1346.00		NIST
Inp	1346.20		NIST
Inp	1368.00		NIST
Inp	1368.00		NIST
Inp	1373.00		NIST
Inp	Outlier 1304.00		NIST
Inp	1322.00		NIST
Inp	1322.00		NIST
Inp	1339.00		NIST
Inp	1368.00		NIST
Inp	1346.00		NIST
Inp	1348.00		NIST
Tboil	497.49	K	Relay (1.0) Calculated Property
Tfus	223.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[239.07; 639.73]	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			-6.67500e+01
Coefficient B			1.31048e+00
Coefficient C			-7.31800e-04
Coefficient D			1.27800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	239.07	J/mol×K	273.00	Calculated Property
Cp,gas	310.94	J/mol×K	353.78	Calculated Property
Cp,gas	375.02	J/mol×K	434.56	Calculated Property
Cp,gas	431.73	J/mol×K	515.33	Calculated Property
Cp,gas	481.47	J/mol×K	596.11	Calculated Property
Cp,gas	524.64	J/mol×K	676.89	Calculated Property
Cp,gas	561.65	J/mol×K	757.67	Calculated Property
Cp,gas	592.89	J/mol×K	838.44	Calculated Property
Cp,gas	618.79	J/mol×K	919.22	Calculated Property
Cp,gas	639.73	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0330009; 0.0002155]	Pa×s	[223.15; 527.00]	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			-1.21372e+01
Coefficient B			1.94720e+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.			223.15
Temperature range, max.			527.00
η	0.0330009	Pa×s	223.15	Calculated Property
η	0.0104839	Pa×s	256.91	Calculated Property
η	0.0043471	Pa×s	290.67	Calculated Property
η	0.0021650	Pa×s	324.43	Calculated Property
η	0.0012296	Pa×s	358.20	Calculated Property
η	0.0007699	Pa×s	391.96	Calculated Property
η	0.0005192	Pa×s	425.72	Calculated Property
η	0.0003710	Pa×s	459.48	Calculated Property
η	0.0002776	Pa×s	493.24	Calculated Property
η	0.0002155	Pa×s	527.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-tert-Butylcyclohexyl acetate.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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