Chemical Properties of [1R-(1«alpha»,2«beta»,3«beta»,5«alpha»)]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol (CAS 2734-31-8)

InChI

InChI=1S/C10H18O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9+/m1/s1

InChI Key

REPVLJRCJUVQFA-XAVMHZPKSA-N

Formula

C10H18O

SMILES

CC1C(O)CC2CC1C2(C)C

Molecular Weight¹

154.25

CAS

2734-31-8

Other Names

• Bicyclo[3.1.1]heptan-3-ol, 2,6,6-trimethyl-, [1r-(1«alpha»,2«beta»,3«beta»,5«alpha»)]-

• 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).
• 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	0.4514		Relay (1.0) Calculated Property
ΔfG°	-22.72	kJ/mol	Joback Calculated Property
ΔfH°gas	[-184.00; -180.00]	kJ/mol
ΔfH°gas	-184.00 ± 8.40	kJ/mol	NIST
ΔfH°gas	-180.00 ± 8.40	kJ/mol	NIST
ΔfusH°	16.83	kJ/mol	Joback Calculated Property
ΔvapH°	72.75	kJ/mol	Relay (1.0) Calculated Property
IE	8.90	eV	Relay (1.0) Calculated Property
log10WS	-2.68		Relay (1.0) Calculated Property
logPoct/wat	2.049		Crippen Calculated Property
McVol	135.910	ml/mol	McGowan Calculated Property
Pc	2906.11	kPa	Joback Calculated Property
Tboil	482.61	K	Relay (1.0) Calculated Property
Tc	731.37	K	Relay (1.0) Calculated Property
Tfus	393.75	K	Relay (1.0) Calculated Property
Vc	0.461	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[355.48; 441.78]	J/mol×K	[524.36; 717.42]
Cp,gas	355.48	J/mol×K	524.36	Joback Calculated Property
Cp,gas	372.00	J/mol×K	556.54	Joback Calculated Property
Cp,gas	387.53	J/mol×K	588.71	Joback Calculated Property
Cp,gas	402.17	J/mol×K	620.89	Joback Calculated Property
Cp,gas	416.03	J/mol×K	653.07	Joback Calculated Property
Cp,gas	429.20	J/mol×K	685.24	Joback Calculated Property
Cp,gas	441.78	J/mol×K	717.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to [1R-(1«alpha»,2«beta»,3«beta»,5«alpha»)]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol.

Sources

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

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