Chemical Properties of Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, [1S-(1«alpha»,2«beta»,5«alpha»)]- (CAS 18881-04-4)

InChI

InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7?,8?,9-/m1/s1

InChI Key

WONIGEXYPVIKFS-AMDVSUOASA-N

Formula

C10H16O

SMILES

CC1=CC(O)C2CC1C2(C)C

Molecular Weight¹

152.23

CAS

18881-04-4

Other Names

• (-)-(Z)-Verbenol
• (-)-Verbenol
• (-)-cis-verbenol
• (1S,2S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
• (1S,4S,5S)-cis-verbenol
• (1S-(1«alpha»,2«beta»,5«alpha»))-4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-ol
• (S)-cis-verbenol
• Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1S,2S,5S)-
• S-(-)-cis-Verbenol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : 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
ΔfusH°	16.59	kJ/mol	Joback Calculated Property
ΔvapH°	68.87	kJ/mol	Relay (1.0) Calculated Property
IE	8.72	eV	Relay (1.0) Calculated Property
logPoct/wat	1.969		Crippen Calculated Property
McVol	131.610	ml/mol	McGowan Calculated Property
Inp	[1110.00; 1153.00]
Inp	1132.00		NIST
Inp	1128.00		NIST
Inp	1122.00		NIST
Inp	1153.00		NIST
Inp	1139.00		NIST
Inp	1131.00		NIST
Inp	1131.00		NIST
Inp	1132.00		NIST
Inp	1110.00		NIST
Inp	1132.00		NIST
Inp	1142.00		NIST
Inp	1141.00		NIST
Inp	1110.00		NIST
I	[1645.00; 1663.00]
I	1654.00		NIST
I	1660.00		NIST
I	Outlier 1645.00		NIST
I	1663.00		NIST
I	1663.00		NIST
I	1663.00		NIST
I	1663.00		NIST
Tboil	486.43	K	Relay (1.0) Calculated Property
Tfus	354.27	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[336.85; 413.40]	J/mol×K	[533.17; 729.30]
Cp,gas	336.85	J/mol×K	533.17	Joback Calculated Property
Cp,gas	351.53	J/mol×K	565.86	Joback Calculated Property
Cp,gas	365.30	J/mol×K	598.55	Joback Calculated Property
Cp,gas	378.26	J/mol×K	631.23	Joback Calculated Property
Cp,gas	390.53	J/mol×K	663.92	Joback Calculated Property
Cp,gas	402.21	J/mol×K	696.61	Joback Calculated Property
Cp,gas	413.40	J/mol×K	729.30	Joback Calculated Property
ΔvapH	80.00	kJ/mol	298.15	Thermodynamic study of selected monoterpenes

Similar Compounds

Find more compounds similar to Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, [1S-(1«alpha»,2«beta»,5«alpha»)]-.

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
• Thermodynamic study of selected monoterpenes
• 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.
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