Chemical Properties of neo-Isothujan-3-ol (CAS 21653-19-0)

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-/m0/s1

InChI Key

DZVXRFMREAADPP-JLIMGVALSA-N

Formula

C10H18O

SMILES

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

Molecular Weight¹

154.25

CAS

21653-19-0

Other Names

• neo-iso-3-Thujanol
• 3-neoisothujanol
• Neoisothujol

• 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°	-5.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-287.08	kJ/mol	Joback Calculated Property
ΔfusH°	14.34	kJ/mol	Joback Calculated Property
ΔvapH°	52.20	kJ/mol	Joback Calculated Property
log10WS	-2.21		Crippen Calculated Property
logPoct/wat	2.049		Crippen Calculated Property
McVol	135.910	ml/mol	McGowan Calculated Property
Pc	2956.90	kPa	Joback Calculated Property
Inp	[1132.00; 1158.00]
Inp	1139.00		NIST
Inp	1158.00		NIST
Inp	1132.00		NIST
Inp	1139.00		NIST
Inp	1158.00		NIST
I	[1635.00; 1662.00]
I	1662.00		NIST
I	1635.00		NIST
I	1662.00		NIST
Tboil	524.32	K	Joback Calculated Property
Tc	714.97	K	Joback Calculated Property
Tfus	299.58	K	Joback Calculated Property
Vc	0.518	m3/kmol	Joback 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 neo-Isothujan-3-ol.

Sources

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

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