Chemical Properties of Bicyclo[3.1.0]hexan-3-ol, 4-methylene-1-(1-methylethyl)-, acetate (CAS 3536-54-7)

InChI

InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3

InChI Key

PBWRFXQNNGSAQG-UHFFFAOYSA-N

Formula

C12H18O2

SMILES

C=C1C(OC(C)=O)CC2(C(C)C)CC12

Molecular Weight¹

194.27

CAS

3536-54-7

Other Names

• 4(10)-Thujen-3-ol, acetate
• Sabinyl acetate
• «beta»-Sabinyl acetate

• ω : Acentric Factor.
• 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).
• 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).
• 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
ω	0.4102		Relay (1.0) Calculated Property
ΔfG°	-24.82	kJ/mol	Joback Calculated Property
ΔfH°gas	-348.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.98	kJ/mol	Joback Calculated Property
ΔvapH°	64.74	kJ/mol	Relay (1.0) Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
log10WS	-2.85		Relay (1.0) Calculated Property
logPoct/wat	2.540		Crippen Calculated Property
McVol	161.360	ml/mol	McGowan Calculated Property
Pc	2438.65	kPa	Joback Calculated Property
Inp	[1262.00; 1302.00]
Inp	1287.00		NIST
Inp	1298.00		NIST
Inp	1289.00		NIST
Inp	1276.00		NIST
Inp	1302.00		NIST
Inp	1263.00		NIST
Inp	1285.00		NIST
Inp	1291.00		NIST
Inp	1262.00		NIST
Inp	1301.00		NIST
Inp	1266.00		NIST
Inp	1298.00		NIST
Inp	1292.00		NIST
Inp	1287.00		NIST
Inp	1288.00		NIST
Inp	1289.00		NIST
Inp	1293.00		NIST
Inp	1291.00		NIST
Inp	1262.00		NIST
Inp	1295.00		NIST
Inp	1291.00		NIST
Inp	1291.00		NIST
Inp	1295.00		NIST
Inp	1277.00		NIST
Inp	1262.00		NIST
I	[1615.00; 1665.00]
I	1665.00		NIST
I	1660.00		NIST
I	Outlier 1615.00		NIST
I	Outlier 1617.00		NIST
I	1658.00		NIST
I	1651.00		NIST
I	1651.00		NIST
I	1658.00		NIST
I	1658.00		NIST
I	1658.00		NIST
I	1658.00		NIST
I	1658.00		NIST
I	1658.00		NIST
I	1658.00		NIST
I	1658.00		NIST
I	1658.00		NIST
I	1658.00		NIST
I	1651.00		NIST
Tboil	474.54	K	Relay (1.0) Calculated Property
Tc	716.81	K	Relay (1.0) Calculated Property
Tfus	258.23	K	Relay (1.0) Calculated Property
Vc	0.547	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[417.14; 504.33]	J/mol×K	[558.02; 764.52]
Cp,gas	417.14	J/mol×K	558.02	Joback Calculated Property
Cp,gas	433.79	J/mol×K	592.44	Joback Calculated Property
Cp,gas	449.43	J/mol×K	626.85	Joback Calculated Property
Cp,gas	464.18	J/mol×K	661.27	Joback Calculated Property
Cp,gas	478.16	J/mol×K	695.68	Joback Calculated Property
Cp,gas	491.51	J/mol×K	730.10	Joback Calculated Property
Cp,gas	504.33	J/mol×K	764.52	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[3.1.0]hexan-3-ol, 4-methylene-1-(1-methylethyl)-, acetate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.