Chemical Properties of 4-(1,1-Dimethylpropyl)phenyl acetate

InChI

InChI=1S/C13H18O2/c1-5-13(3,4)11-6-8-12(9-7-11)15-10(2)14/h6-9H,5H2,1-4H3

InChI Key

SLRPYKPCRFYYCV-UHFFFAOYSA-N

Formula

C13H18O2

SMILES

CCC(C)(C)c1ccc(OC(C)=O)cc1

Molecular Weight¹

206.28

Other Names

• 4-tert-Pentylphenol acetate
• 1-Acetyloxy-4-(1,1-dimethylpropyl)benzene
• 4-(1,1-Dimethylpropyl)phenol 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	-424.17	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.03	kJ/mol	Joback Calculated Property
ΔvapH°	69.03	kJ/mol	Relay (1.0) Calculated Property
IE	8.08	eV	Relay (1.0) Calculated Property
log10WS	-4.07		Relay (1.0) Calculated Property
logPoct/wat	3.299		Crippen Calculated Property
McVol	177.710	ml/mol	McGowan Calculated Property
Inp	[1502.00; 1502.00]
Inp	1502.00		NIST
Inp	1502.00		NIST
Tboil	530.28	K	Relay (1.0) Calculated Property
Tfus	298.96	K	Relay (1.0) Calculated Property

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	[241.43; 578.02]	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			-2.75990e+01
Coefficient B			1.17148e+00
Coefficient C			-7.24760e-04
Coefficient D			1.58900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	241.43	J/mol×K	273.00	Calculated Property
Cp,gas	303.17	J/mol×K	353.78	Calculated Property
Cp,gas	357.65	J/mol×K	434.56	Calculated Property
Cp,gas	405.38	J/mol×K	515.33	Calculated Property
Cp,gas	446.85	J/mol×K	596.11	Calculated Property
Cp,gas	482.57	J/mol×K	676.89	Calculated Property
Cp,gas	513.05	J/mol×K	757.67	Calculated Property
Cp,gas	538.78	J/mol×K	838.44	Calculated Property
Cp,gas	560.27	J/mol×K	919.22	Calculated Property
Cp,gas	578.02	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0027928; 0.0001595]	Pa×s	[319.96; 558.08]	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			-1.25907e+01
Coefficient B			2.14694e+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.			319.96
Temperature range, max.			558.08
η	0.0027928	Pa×s	319.96	Calculated Property
η	0.0016729	Pa×s	346.42	Calculated Property
η	0.0010777	Pa×s	372.88	Calculated Property
η	0.0007359	Pa×s	399.33	Calculated Property
η	0.0005269	Pa×s	425.79	Calculated Property
η	0.0003923	Pa×s	452.25	Calculated Property
η	0.0003018	Pa×s	478.71	Calculated Property
η	0.0002386	Pa×s	505.16	Calculated Property
η	0.0001931	Pa×s	531.62	Calculated Property
η	0.0001595	Pa×s	558.08	Calculated Property

Similar Compounds

Find more compounds similar to 4-(1,1-Dimethylpropyl)phenyl 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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