Chemical Properties of thujaplicin

InChI

InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-7H,1-2H3,(H,11,12)

InChI Key

TUFYVOCKVJOUIR-UHFFFAOYSA-N

Formula

C10H12O2

SMILES

CC(C)c1ccccc(=O)c1O

Molecular Weight¹

164.20

Other Names

• «alpha»-thujaplicin

• Δ_fH°_gas : Enthalpy of formation 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
ΔfH°gas	-269.86	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	98.88	kJ/mol	Relay (1.0) Calculated Property
IE	8.79	eV	Relay (1.0) Calculated Property
log10WS	-1.65		Relay (1.0) Calculated Property
logPoct/wat	1.876		Crippen Calculated Property
McVol	135.440	ml/mol	McGowan Calculated Property
Pc	3890.09	kPa	Relay (1.0-beta) Calculated Property
Inp	[1400.00; 1411.00]
Inp	1400.00		NIST
Inp	1411.00		NIST
Inp	1410.00		NIST
Inp	1400.00		NIST
Inp	1411.00		NIST
I	[2120.00; 2120.00]
I	2120.00		NIST
I	2120.00		NIST
Tboil	522.05	K	Relay (1.0) Calculated Property
Tc	757.47	K	Relay (1.0) Calculated Property
Tfus	356.63	K	Relay (1.0) Calculated Property
Vc	0.457	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Acentric Factor 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.

Similar Compounds

Find more compounds similar to thujaplicin.

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
• McGowan Method
• NIST Webbook

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