Chemical Properties of 1,3,4-trimethyl-isochroman, 1a',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-OPRDCNLKSA-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	[1307.90; 1307.90]
Inp	1307.90		NIST
Inp	1307.90		NIST
I	[1746.30; 1746.30]
I	1746.30		NIST
I	1746.30		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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[366.44; 462.86]	J/mol×K	[534.24; 756.37]
Cp,gas	366.44	J/mol×K	534.24	Joback Calculated Property
Cp,gas	385.17	J/mol×K	571.26	Joback Calculated Property
Cp,gas	402.78	J/mol×K	608.28	Joback Calculated Property
Cp,gas	419.31	J/mol×K	645.31	Joback Calculated Property
Cp,gas	434.81	J/mol×K	682.33	Joback Calculated Property
Cp,gas	449.31	J/mol×K	719.35	Joback Calculated Property
Cp,gas	462.86	J/mol×K	756.37	Joback Calculated Property
η	[0.0004192; 0.0015056]	Pa×s	[296.45; 534.24]
η	0.0015056	Pa×s	296.45	Joback Calculated Property
η	0.0010730	Pa×s	336.08	Joback Calculated Property
η	0.0008213	Pa×s	375.71	Joback Calculated Property
η	0.0006616	Pa×s	415.35	Joback Calculated Property
η	0.0005534	Pa×s	454.98	Joback Calculated Property
η	0.0004763	Pa×s	494.61	Joback Calculated Property
η	0.0004192	Pa×s	534.24	Joback Calculated Property

Similar Compounds

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