Chemical Properties of Bicyclo[3.1.0]hexan-2-one, 1,5-bis(1,1-dimethylethyl)-3,3-dimethyl- (CAS 19377-95-8)

InChI

InChI=1S/C16H28O/c1-12(2,3)15-9-14(7,8)11(17)16(15,10-15)13(4,5)6/h9-10H2,1-8H3

InChI Key

BPSOBKPRRBSNAW-UHFFFAOYSA-N

Formula

C16H28O

SMILES

CC1(C)CC2(C(C)(C)C)CC2(C(C)(C)C)C1=O

Molecular Weight¹

236.39

CAS

19377-95-8

Other Names

• Bicyclo[3.1.0]hexan-2-one, 1,5-di-tert-butyl-3,3-dimethyl-
• 1,5-Ditert-butyl-3,3-dimethylbicyclo[3.1.0]hexan-2-one
• 1,5-bis(1,1-Dimethylethyl)-3,3-dimethyl-bicyclo[3.1.0]hexan-2-one
• Bicyclo[3.1.0]hexan-2-one, 1,5-bis-tert.-butyl-3,3-dimethyl

• 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_fusH° : Enthalpy of fusion 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	64.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-357.79	kJ/mol	Joback Calculated Property
ΔfusH°	0.33	kJ/mol	Joback Calculated Property
ΔvapH°	48.93	kJ/mol	Joback Calculated Property
log10WS	-4.38		Crippen Calculated Property
logPoct/wat	4.454		Crippen Calculated Property
McVol	216.150	ml/mol	McGowan Calculated Property
Pc	1859.51	kPa	Joback Calculated Property
Inp	[1565.00; 1565.00]
Inp	1565.00		NIST
Inp	1565.00		NIST
I	[2073.00; 2108.00]
I	2073.00		NIST
I	2108.00		NIST
I	2073.00		NIST
Tboil	636.37	K	Joback Calculated Property
Tc	872.21	K	Joback Calculated Property
Tfus	446.48	K	Joback Calculated Property
Vc	0.824	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[628.86; 754.46]	J/mol×K	[636.37; 872.21]
Cp,gas	628.86	J/mol×K	636.37	Joback Calculated Property
Cp,gas	650.92	J/mol×K	675.68	Joback Calculated Property
Cp,gas	671.91	J/mol×K	714.98	Joback Calculated Property
Cp,gas	692.29	J/mol×K	754.29	Joback Calculated Property
Cp,gas	712.54	J/mol×K	793.60	Joback Calculated Property
Cp,gas	733.10	J/mol×K	832.91	Joback Calculated Property
Cp,gas	754.46	J/mol×K	872.21	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[3.1.0]hexan-2-one, 1,5-bis(1,1-dimethylethyl)-3,3-dimethyl-.

Sources

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

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