Chemical Properties of 1,3,4-trimethyl-isochroman, 1e',3e, 4a'

InChI

InChI=1S/C12H16O/c1-8-9(2)13-10(3)12-7-5-4-6-11(8)12/h4-10H,1-3H3/t8-,9-,10+/m1/s1

InChI Key

VGXUJWDOBIUFTF-BBBLOLIVSA-N

Formula

C12H16O

SMILES

CC1OC(C)C(C)c2ccccc21

Molecular Weight¹

176.25

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	26.64	kJ/mol	Joback Calculated Property
logPoct/wat	3.270		Crippen Calculated Property
McVol	151.190	ml/mol	McGowan Calculated Property
Inp	[1288.00; 1288.00]
Inp	1288.00		NIST
Inp	1288.00		NIST
I	1705.30		NIST
Tboil	502.35	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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	[198.90; 531.21]	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			-5.37900e+01
Coefficient B			1.09076e+00
Coefficient C			-6.42260e-04
Coefficient D			1.36500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	198.90	J/mol×K	273.00	Calculated Property
Cp,gas	257.76	J/mol×K	353.78	Calculated Property
Cp,gas	310.12	J/mol×K	434.56	Calculated Property
Cp,gas	356.43	J/mol×K	515.33	Calculated Property
Cp,gas	397.11	J/mol×K	596.11	Calculated Property
Cp,gas	432.60	J/mol×K	676.89	Calculated Property
Cp,gas	463.32	J/mol×K	757.67	Calculated Property
Cp,gas	489.71	J/mol×K	838.44	Calculated Property
Cp,gas	512.19	J/mol×K	919.22	Calculated Property
Cp,gas	531.21	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015056; 0.0004250]	Pa×s	[296.45; 529.66]	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			-9.37105e+00
Coefficient B			8.51540e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			296.45
Temperature range, max.			529.66
η	0.0015056	Pa×s	296.45	Calculated Property
η	0.0011952	Pa×s	322.36	Calculated Property
η	0.0009819	Pa×s	348.27	Calculated Property
η	0.0008290	Pa×s	374.19	Calculated Property
η	0.0007154	Pa×s	400.10	Calculated Property
η	0.0006285	Pa×s	426.01	Calculated Property
η	0.0005604	Pa×s	451.92	Calculated Property
η	0.0005060	Pa×s	477.84	Calculated Property
η	0.0004617	Pa×s	503.75	Calculated Property
η	0.0004250	Pa×s	529.66	Calculated Property

Similar Compounds

Find more compounds similar to 1,3,4-trimethyl-isochroman, 1e',3e, 4a'.

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.