Chemical Properties of Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, (1«alpha»,3«beta»,4«beta»,5«alpha»)- (CAS 31187-53-8)

InChI

InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8?,9+,10+/m1/s1

InChI Key

DZVXRFMREAADPP-ITRGKUQCSA-N

Formula

C10H18O

SMILES

CC1C(O)CC2(C(C)C)CC12

Molecular Weight¹

154.25

CAS

31187-53-8

Other Names

• Neoisothujyl alcohol
• 1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-ol-, (1«alpha»,3«beta»,4«beta»,5«alpha»)-
• Neoisothujol

• 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 : 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	0.4667		Relay (1.0) Calculated Property
ΔfG°	-5.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-200.74	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.34	kJ/mol	Joback Calculated Property
ΔvapH°	72.45	kJ/mol	Relay (1.0) Calculated Property
IE	8.74	eV	Relay (1.0) Calculated Property
log10WS	-2.70		Relay (1.0) Calculated Property
logPoct/wat	2.049		Crippen Calculated Property
McVol	135.910	ml/mol	McGowan Calculated Property
Pc	2956.90	kPa	Joback Calculated Property
I	[1694.00; 1694.00]
I	1694.00		NIST
I	1694.00		NIST
I	1694.00		NIST
Tboil	470.20	K	Relay (1.0) Calculated Property
Tc	700.75	K	Relay (1.0) Calculated Property
Tfus	344.53	K	Relay (1.0) Calculated Property
Vc	0.466	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[354.41; 435.75]	J/mol×K	[524.32; 714.97]
Cp,gas	354.41	J/mol×K	524.32	Joback Calculated Property
Cp,gas	370.07	J/mol×K	556.10	Joback Calculated Property
Cp,gas	384.74	J/mol×K	587.87	Joback Calculated Property
Cp,gas	398.54	J/mol×K	619.65	Joback Calculated Property
Cp,gas	411.57	J/mol×K	651.42	Joback Calculated Property
Cp,gas	423.94	J/mol×K	683.20	Joback Calculated Property
Cp,gas	435.75	J/mol×K	714.97	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, (1«alpha»,3«beta»,4«beta»,5«alpha»)-.

Sources

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

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