Chemical Properties of Thymyl isobutyrate

InChI

InChI=1S/C14H20O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h6-10H,1-5H3

InChI Key

HTPVUEJWIFHSCK-UHFFFAOYSA-N

Formula

C14H20O2

SMILES

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

Molecular Weight¹

220.31

• 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	-435.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.60	kJ/mol	Joback Calculated Property
ΔvapH°	70.10	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.93		Relay (1.0) Calculated Property
logPoct/wat	3.680		Crippen Calculated Property
McVol	191.800	ml/mol	McGowan Calculated Property
Inp	[1447.00; 1480.40]
Inp	1460.00		NIST
Inp	1447.00		NIST
Inp	1458.00		NIST
Inp	1458.00		NIST
Inp	1458.00		NIST
Inp	1480.40		NIST
Inp	1460.00		NIST
Inp	1447.00		NIST
Inp	1480.40		NIST
Inp	1458.00		NIST
I	[1889.00; 1889.00]
I	1889.00		NIST
I	1889.00		NIST
I	1889.00		NIST
I	1889.00		NIST
Tboil	525.03	K	Relay (1.0) Calculated Property
Tc	745.13	K	Relay (1.0) Calculated Property
Tfus	291.41	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	[488.74; 576.30]	J/mol×K	[613.90; 821.47]
Cp,gas	488.74	J/mol×K	613.90	Joback Calculated Property
Cp,gas	505.69	J/mol×K	648.49	Joback Calculated Property
Cp,gas	521.68	J/mol×K	683.09	Joback Calculated Property
Cp,gas	536.71	J/mol×K	717.68	Joback Calculated Property
Cp,gas	550.82	J/mol×K	752.28	Joback Calculated Property
Cp,gas	564.01	J/mol×K	786.87	Joback Calculated Property
Cp,gas	576.30	J/mol×K	821.47	Joback Calculated Property
η	[0.0001156; 0.0028518]	Pa×s	[311.33; 613.90]
η	0.0028518	Pa×s	311.33	Joback Calculated Property
η	0.0011518	Pa×s	361.76	Joback Calculated Property
η	0.0005807	Pa×s	412.19	Joback Calculated Property
η	0.0003399	Pa×s	462.62	Joback Calculated Property
η	0.0002211	Pa×s	513.04	Joback Calculated Property
η	0.0001553	Pa×s	563.47	Joback Calculated Property
η	0.0001156	Pa×s	613.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to Thymyl isobutyrate.

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

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