Chemical Properties of Thymyl angelate (CAS 101162-18-9)

InChI

InChI=1S/C15H20O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h6-10H,1-5H3/b12-6+

InChI Key

UUEIVUJSJLKAAM-WUXMJOGZSA-N

Formula

C15H20O2

SMILES

CC=C(C)C(=O)Oc1cc(C)ccc1C(C)C

Molecular Weight¹

232.32

CAS

101162-18-9

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-350.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.61	kJ/mol	Joback Calculated Property
ΔvapH°	76.70	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.36		Relay (1.0) Calculated Property
logPoct/wat	3.990		Crippen Calculated Property
McVol	201.590	ml/mol	McGowan Calculated Property
Inp	[1582.00; 1664.20]
Inp	1582.00		NIST
Inp	1584.00		NIST
Inp	1664.20		NIST
Inp	1664.20		NIST
I	[2074.00; 2074.00]
I	2074.00		NIST
I	2074.00		NIST
Tboil	553.65	K	Relay (1.0) Calculated Property
Tc	777.02	K	Relay (1.0) Calculated Property
Tfus	294.13	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[518.81; 605.02]	J/mol×K	[641.26; 853.22]
Cp,gas	518.81	J/mol×K	641.26	Joback Calculated Property
Cp,gas	535.62	J/mol×K	676.59	Joback Calculated Property
Cp,gas	551.41	J/mol×K	711.91	Joback Calculated Property
Cp,gas	566.21	J/mol×K	747.24	Joback Calculated Property
Cp,gas	580.05	J/mol×K	782.57	Joback Calculated Property
Cp,gas	592.98	J/mol×K	817.89	Joback Calculated Property
Cp,gas	605.02	J/mol×K	853.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to Thymyl angelate.

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.