Chemical Properties of Phenol, 5-methyl-2-(1-methylethyl)-, acetate (CAS 528-79-0)

InChI

InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3

InChI Key

WFMIUXMJJBBOGJ-UHFFFAOYSA-N

Formula

C12H16O2

SMILES

CC(=O)Oc1cc(C)ccc1C(C)C

Molecular Weight¹

192.25

CAS

528-79-0

Other Names

• O-Acetylthymol
• Thymol acetate
• Thymyl acetate
• Thimyl 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.
• 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	-395.11	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.95	kJ/mol	Joback Calculated Property
ΔvapH°	69.17	kJ/mol	Relay (1.0) Calculated Property
IE	8.04	eV	Relay (1.0) Calculated Property
log10WS	-3.45		Relay (1.0) Calculated Property
logPoct/wat	3.044		Crippen Calculated Property
McVol	163.620	ml/mol	McGowan Calculated Property
Inp	[1324.00; 1366.00]
Inp	1362.00		NIST
Inp	1350.00		NIST
Inp	1362.00		NIST
Inp	1348.00		NIST
Inp	1348.00		NIST
Inp	1351.00		NIST
Inp	1352.00		NIST
Inp	1350.00		NIST
Inp	1350.00		NIST
Inp	1357.00		NIST
Inp	1338.00		NIST
Inp	1351.00		NIST
Inp	1357.00		NIST
Inp	1348.00		NIST
Inp	1357.00		NIST
Inp	1355.00		NIST
Inp	1354.00		NIST
Inp	1347.00		NIST
Inp	1359.00		NIST
Inp	1358.00		NIST
Inp	1352.00		NIST
Inp	1364.00		NIST
Inp	1336.00		NIST
Inp	1355.00		NIST
Inp	1364.00		NIST
Inp	1354.00		NIST
Inp	Outlier 1324.00		NIST
Inp	Outlier 1330.00		NIST
Inp	1353.00		NIST
Inp	1355.00		NIST
Inp	1366.00		NIST
Inp	1358.00		NIST
Inp	1364.00		NIST
Inp	1339.00		NIST
Inp	1354.00		NIST
Inp	1358.00		NIST
Inp	1355.00		NIST
Inp	1347.00		NIST
Inp	Outlier 1330.00		NIST
Inp	1352.00		NIST
Inp	1349.00		NIST
Inp	1355.00		NIST
Inp	1345.00		NIST
Inp	1352.00		NIST
Inp	1355.00		NIST
Inp	1355.00		NIST
Inp	1345.00		NIST
Inp	1362.00		NIST
Inp	1351.00		NIST
I	[1809.00; 1868.00]
I	1809.00		NIST
I	1840.00		NIST
I	1809.00		NIST
I	1809.00		NIST
I	1850.00		NIST
I	1809.00		NIST
I	1868.00		NIST
I	1867.00		NIST
I	1867.00		NIST
I	1868.00		NIST
I	1809.00		NIST
I	1850.00		NIST
Tboil	521.29	K	Relay (1.0) Calculated Property
Tc	730.23	K	Relay (1.0) Calculated Property
Tfus	290.41	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[223.91; 522.46]	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			1.04000e+01
Coefficient B			8.97080e-01
Coefficient C			-4.34720e-04
Coefficient D			4.97000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	223.91	J/mol×K	273.00	Calculated Property
Cp,gas	275.56	J/mol×K	353.78	Calculated Property
Cp,gas	322.22	J/mol×K	434.56	Calculated Property
Cp,gas	364.05	J/mol×K	515.33	Calculated Property
Cp,gas	401.21	J/mol×K	596.11	Calculated Property
Cp,gas	433.86	J/mol×K	676.89	Calculated Property
Cp,gas	462.15	J/mol×K	757.67	Calculated Property
Cp,gas	486.24	J/mol×K	838.44	Calculated Property
Cp,gas	506.29	J/mol×K	919.22	Calculated Property
Cp,gas	522.46	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0023650; 0.0001721]	Pa×s	[303.79; 544.98]	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			-1.19682e+01
Coefficient B			1.79880e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			303.79
Temperature range, max.			544.98
η	0.0023650	Pa×s	303.79	Calculated Property
η	0.0014634	Pa×s	330.59	Calculated Property
η	0.0009731	Pa×s	357.39	Calculated Property
η	0.0006850	Pa×s	384.19	Calculated Property
η	0.0005048	Pa×s	410.99	Calculated Property
η	0.0003861	Pa×s	437.79	Calculated Property
η	0.0003047	Pa×s	464.58	Calculated Property
η	0.0002467	Pa×s	491.38	Calculated Property
η	0.0002041	Pa×s	518.18	Calculated Property
η	0.0001721	Pa×s	544.98	Calculated Property

Similar Compounds

Find more compounds similar to Phenol, 5-methyl-2-(1-methylethyl)-, acetate.

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
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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