Chemical Properties of Neocarvomenthyl acetate

InChI

InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12-/m0/s1

InChI Key

JAKFDYGDDRCJLY-DLOVCJGASA-N

Formula

C12H22O2

SMILES

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

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).
• 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_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
logPoct/wat	3.010		Crippen Calculated Property
McVol	176.520	ml/mol	McGowan Calculated Property
Inp	[1259.00; 1259.00]
Inp	1259.00		NIST
Inp	1259.00		NIST
I	[1604.00; 1604.00]
I	1604.00		NIST
I	1604.00		NIST
Tboil	497.57	K	Relay (1.0) Calculated Property
Tfus	229.84	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[242.48; 645.46]	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			-3.80200e+01
Coefficient B			1.16408e+00
Coefficient C			-5.07800e-04
Coefficient D			2.72000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	242.48	J/mol×K	273.00	Calculated Property
Cp,gas	311.45	J/mol×K	353.78	Calculated Property
Cp,gas	374.18	J/mol×K	434.56	Calculated Property
Cp,gas	430.74	J/mol×K	515.33	Calculated Property
Cp,gas	481.22	J/mol×K	596.11	Calculated Property
Cp,gas	525.71	J/mol×K	676.89	Calculated Property
Cp,gas	564.29	J/mol×K	757.67	Calculated Property
Cp,gas	597.05	J/mol×K	838.44	Calculated Property
Cp,gas	624.08	J/mol×K	919.22	Calculated Property
Cp,gas	645.46	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0052457; 0.0002412]	Pa×s	[251.23; 520.03]	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			-1.12082e+01
Coefficient B			1.49679e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			251.23
Temperature range, max.			520.03
η	0.0052457	Pa×s	251.23	Calculated Property
η	0.0027854	Pa×s	281.10	Calculated Property
η	0.0016703	Pa×s	310.96	Calculated Property
η	0.0010955	Pa×s	340.83	Calculated Property
η	0.0007690	Pa×s	370.69	Calculated Property
η	0.0005691	Pa×s	400.56	Calculated Property
η	0.0004391	Pa×s	430.43	Calculated Property
η	0.0003504	Pa×s	460.29	Calculated Property
η	0.0002874	Pa×s	490.16	Calculated Property
η	0.0002412	Pa×s	520.03	Calculated Property

Similar Compounds

Find more compounds similar to Neocarvomenthyl 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.