Chemical Properties of Pinchotene acetate

InChI

InChI=1S/C12H16O3/c1-8-6-5-7-11(14-4)12(8)9(2)15-10(3)13/h5-7,9H,1-4H3

InChI Key

TYUGBSLUYRGYKC-UHFFFAOYSA-N

Formula

C12H16O3

SMILES

COc1cccc(C)c1C(C)OC(C)=O

Molecular Weight¹

208.26

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (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.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical 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°	22.13	kJ/mol	Joback Calculated Property
IE	8.17	eV	Relay (1.0) Calculated Property
logPoct/wat	2.628		Crippen Calculated Property
McVol	169.490	ml/mol	McGowan Calculated Property
Inp	[1470.00; 1470.00]
Inp	1470.00		NIST
Inp	1470.00		NIST
Tboil	521.70	K	Relay (1.0) Calculated Property
Tc	738.68	K	Relay (1.0) Calculated Property
Tfus	303.50	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization 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	[414.60; 492.83]	J/mol×K	[591.00; 798.74]
Cp,gas	414.60	J/mol×K	591.00	Joback Calculated Property
Cp,gas	429.64	J/mol×K	625.62	Joback Calculated Property
Cp,gas	443.88	J/mol×K	660.25	Joback Calculated Property
Cp,gas	457.32	J/mol×K	694.87	Joback Calculated Property
Cp,gas	469.96	J/mol×K	729.50	Joback Calculated Property
Cp,gas	481.80	J/mol×K	764.12	Joback Calculated Property
Cp,gas	492.83	J/mol×K	798.74	Joback Calculated Property
η	[0.0001205; 0.0016912]	Pa×s	[326.02; 591.00]
η	0.0016912	Pa×s	326.02	Joback Calculated Property
η	0.0008374	Pa×s	370.18	Joback Calculated Property
η	0.0004817	Pa×s	414.35	Joback Calculated Property
η	0.0003082	Pa×s	458.51	Joback Calculated Property
η	0.0002133	Pa×s	502.67	Joback Calculated Property
η	0.0001567	Pa×s	546.84	Joback Calculated Property
η	0.0001205	Pa×s	591.00	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pinchotene acetate.

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
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.