Chemical Properties of Neoisomenthyl acetate

InChI

InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12-/m1/s1

InChI Key

XHXUANMFYXWVNG-YUSALJHKSA-N

Formula

C12H22O2

SMILES

CC(=O)OC1CC(C)CCC1C(C)C

Molecular Weight¹

198.30

• 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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
ΔfusH°	21.66	kJ/mol	Joback Calculated Property
ΔvapH°	67.44	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.010		Crippen Calculated Property
McVol	176.520	ml/mol	McGowan Calculated Property
Inp	[1276.00; 1297.00]
Inp	1276.00		NIST
Inp	1297.00		NIST
Inp	1297.00		NIST
Inp	1297.00		NIST
Inp	1297.00		NIST
Inp	1276.00		NIST
I	[1602.00; 1623.00]
I	1602.00		NIST
I	1623.00		NIST
I	1612.00		NIST
I	1612.00		NIST
Tboil	494.46	K	Relay (1.0) Calculated Property
Tc	700.87	K	Relay (1.0) Calculated Property
Tfus	222.36	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[448.16; 557.67]	J/mol×K	[542.15; 742.89]
Cp,gas	448.16	J/mol×K	542.15	Joback Calculated Property
Cp,gas	468.97	J/mol×K	575.61	Joback Calculated Property
Cp,gas	488.75	J/mol×K	609.06	Joback Calculated Property
Cp,gas	507.50	J/mol×K	642.52	Joback Calculated Property
Cp,gas	525.24	J/mol×K	675.98	Joback Calculated Property
Cp,gas	541.96	J/mol×K	709.44	Joback Calculated Property
Cp,gas	557.67	J/mol×K	742.89	Joback Calculated Property
η	[0.0002145; 0.0052457]	Pa×s	[251.23; 542.15]
η	0.0052457	Pa×s	251.23	Joback Calculated Property
η	0.0020009	Pa×s	299.72	Joback Calculated Property
η	0.0009982	Pa×s	348.20	Joback Calculated Property
η	0.0005902	Pa×s	396.69	Joback Calculated Property
η	0.0003913	Pa×s	445.18	Joback Calculated Property
η	0.0002813	Pa×s	493.66	Joback Calculated Property
η	0.0002145	Pa×s	542.15	Joback Calculated Property

Similar Compounds

Find more compounds similar to Neoisomenthyl 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.
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