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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[239.32; 540.96]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			3.59000e+01
Coefficient B			8.33880e-01
Coefficient C			-3.23720e-04
Coefficient D			-5.10000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	239.32	J/mol×K	273.00	Calculated Property
Cp,gas	290.17	J/mol×K	353.78	Calculated Property
Cp,gas	336.72	J/mol×K	434.56	Calculated Property
Cp,gas	378.96	J/mol×K	515.33	Calculated Property
Cp,gas	416.87	J/mol×K	596.11	Calculated Property
Cp,gas	450.44	J/mol×K	676.89	Calculated Property
Cp,gas	479.65	J/mol×K	757.67	Calculated Property
Cp,gas	504.48	J/mol×K	838.44	Calculated Property
Cp,gas	524.93	J/mol×K	919.22	Calculated Property
Cp,gas	540.96	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0016912; 0.0001450]	Pa×s	[326.02; 559.12]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.22742e+01
Coefficient B			1.92089e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			326.02
Temperature range, max.			559.12
η	0.0016912	Pa×s	326.02	Calculated Property
η	0.0010962	Pa×s	351.92	Calculated Property
η	0.0007540	Pa×s	377.82	Calculated Property
η	0.0005442	Pa×s	403.72	Calculated Property
η	0.0004085	Pa×s	429.62	Calculated Property
η	0.0003168	Pa×s	455.52	Calculated Property
η	0.0002525	Pa×s	481.42	Calculated Property
η	0.0002059	Pa×s	507.32	Calculated Property
η	0.0001714	Pa×s	533.22	Calculated Property
η	0.0001450	Pa×s	559.12	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.