Chemical Properties of 3',5'-Diisopropyl-4,4-dimethyl-3-phenyl-1,2-benzocyclobuten-3-ol (CAS 33574-16-2)

InChI

InChI=1S/C22H28O/c1-14(2)16-12-18(15(3)4)20-19(13-16)21(5,6)22(20,23)17-10-8-7-9-11-17/h7-15,23H,1-6H3

InChI Key

CTXNSPHJPSTTHQ-UHFFFAOYSA-N

Formula

C22H28O

SMILES

CC(C)c1cc(C(C)C)c2c(c1)C(C)(C)C2(O)c1ccccc1

Molecular Weight¹

308.46

CAS

33574-16-2

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-12440.60 ± 1.60	kJ/mol	NIST
ΔfH°gas	-101.00 ± 10.00	kJ/mol	NIST
ΔfH°solid	-218.30 ± 3.30	kJ/mol	NIST
ΔfusH°	25.40	kJ/mol	Joback Calculated Property
ΔsubH°	[117.00; 117.90]	kJ/mol
ΔsubH°	117.00 ± 9.00	kJ/mol	NIST
ΔsubH°	117.30	kJ/mol	NIST
ΔsubH°	117.90	kJ/mol	NIST
logPoct/wat	5.460		Crippen Calculated Property
McVol	268.330	ml/mol	McGowan Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[353.05; 927.18]	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			-1.79260e+02
Coefficient B			2.52122e+00
Coefficient C			-2.34748e-03
Coefficient D			9.32700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	353.05	J/mol×K	273.00	Calculated Property
Cp,gas	460.18	J/mol×K	353.78	Calculated Property
Cp,gas	549.59	J/mol×K	434.56	Calculated Property
Cp,gas	624.24	J/mol×K	515.33	Calculated Property
Cp,gas	687.07	J/mol×K	596.11	Calculated Property
Cp,gas	741.02	J/mol×K	676.89	Calculated Property
Cp,gas	789.07	J/mol×K	757.67	Calculated Property
Cp,gas	834.14	J/mol×K	838.44	Calculated Property
Cp,gas	879.19	J/mol×K	919.22	Calculated Property
Cp,gas	927.18	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3',5'-Diisopropyl-4,4-dimethyl-3-phenyl-1,2-benzocyclobuten-3-ol.

Sources

• 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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