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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-12440.60 ± 1.60	kJ/mol	NIST
ΔfG°	242.75	kJ/mol	Joback Calculated Property
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
ΔvapH°	84.14	kJ/mol	Joback Calculated Property
log10WS	-6.16		Crippen Calculated Property
logPoct/wat	5.460		Crippen Calculated Property
McVol	268.330	ml/mol	McGowan Calculated Property
Pc	1675.53	kPa	Joback Calculated Property
Tboil	860.64	K	Joback Calculated Property
Tc	1085.05	K	Joback Calculated Property
Tfus	523.94	K	Joback Calculated Property
Vc	1.018	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[846.40; 984.11]	J/mol×K	[860.64; 1085.05]
Cp,gas	846.40	J/mol×K	860.64	Joback Calculated Property
Cp,gas	867.22	J/mol×K	898.04	Joback Calculated Property
Cp,gas	888.50	J/mol×K	935.44	Joback Calculated Property
Cp,gas	910.54	J/mol×K	972.84	Joback Calculated Property
Cp,gas	933.62	J/mol×K	1010.24	Joback Calculated Property
Cp,gas	958.05	J/mol×K	1047.65	Joback Calculated Property
Cp,gas	984.11	J/mol×K	1085.05	Joback Calculated Property

Similar Compounds

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

Sources

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

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