Chemical Properties of 5-methyl-2-(isopropyl)phenyl isovalerate (CAS 69844-33-3)

InChI

InChI=1S/C15H22O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h6-7,9-11H,8H2,1-5H3

InChI Key

NZIACPHCVAFJBR-UHFFFAOYSA-N

Formula

C15H22O2

SMILES

Cc1ccc(C(C)C)c(OC(=O)CC(C)C)c1

Molecular Weight¹

234.33

CAS

69844-33-3

Other Names

• Thymyl isovalerate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	-463.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.19	kJ/mol	Joback Calculated Property
ΔvapH°	72.46	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.42		Relay (1.0) Calculated Property
logPoct/wat	4.070		Crippen Calculated Property
McVol	205.890	ml/mol	McGowan Calculated Property
Inp	[1551.00; 1574.00]
Inp	1551.00		NIST
Inp	1551.00		NIST
Inp	1574.00		NIST
Inp	1552.00		NIST
Inp	1552.00		NIST
Inp	1574.00		NIST
Inp	1552.00		NIST
Inp	1551.00		NIST
I	[1975.00; 1975.00]
I	1975.00		NIST
I	1975.00		NIST
I	1975.00		NIST
Tboil	527.98	K	Relay (1.0) Calculated Property
Tc	762.80	K	Relay (1.0) Calculated Property
Tfus	286.40	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	[540.66; 630.53]	J/mol×K	[636.78; 841.27]
Cp,gas	540.66	J/mol×K	636.78	Joback Calculated Property
Cp,gas	558.07	J/mol×K	670.86	Joback Calculated Property
Cp,gas	574.48	J/mol×K	704.94	Joback Calculated Property
Cp,gas	589.91	J/mol×K	739.02	Joback Calculated Property
Cp,gas	604.39	J/mol×K	773.11	Joback Calculated Property
Cp,gas	617.92	J/mol×K	807.19	Joback Calculated Property
Cp,gas	630.53	J/mol×K	841.27	Joback Calculated Property
η	[0.0001038; 0.0026521]	Pa×s	[322.60; 636.78]
η	0.0026521	Pa×s	322.60	Joback Calculated Property
η	0.0010597	Pa×s	374.96	Joback Calculated Property
η	0.0005302	Pa×s	427.33	Joback Calculated Property
η	0.0003086	Pa×s	479.69	Joback Calculated Property
η	0.0001998	Pa×s	532.05	Joback Calculated Property
η	0.0001398	Pa×s	584.42	Joback Calculated Property
η	0.0001038	Pa×s	636.78	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-methyl-2-(isopropyl)phenyl isovalerate.

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.