Chemical Properties of 1,3-dimethyl-isochroman, 1e', 3e

InChI

InChI=1S/C11H14O/c1-8-7-10-5-3-4-6-11(10)9(2)12-8/h3-6,8-9H,7H2,1-2H3/t8-,9+/m0/s1

InChI Key

AIODYCJUHTYCEB-BDAKNGLRSA-N

Formula

C11H14O

SMILES

C[C@H]1Cc2ccccc2[C@@H](C)O1

Molecular Weight¹

162.23

• 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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	22.98	kJ/mol	Joback Calculated Property
IE	8.48	eV	Relay (1.0) Calculated Property
logPoct/wat	2.709		Crippen Calculated Property
McVol	137.100	ml/mol	McGowan Calculated Property
Inp	1236.40		NIST
I	[1689.80; 1689.80]
I	1689.80		NIST
I	1689.80		NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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, 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	[175.42; 472.96]	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			-5.88200e+01
Coefficient B			1.02224e+00
Coefficient C			-6.43260e-04
Coefficient D			1.52800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	175.42	J/mol×K	273.00	Calculated Property
Cp,gas	229.08	J/mol×K	353.78	Calculated Property
Cp,gas	276.47	J/mol×K	434.56	Calculated Property
Cp,gas	318.06	J/mol×K	515.33	Calculated Property
Cp,gas	354.33	J/mol×K	596.11	Calculated Property
Cp,gas	385.78	J/mol×K	676.89	Calculated Property
Cp,gas	412.89	J/mol×K	757.67	Calculated Property
Cp,gas	436.13	J/mol×K	838.44	Calculated Property
Cp,gas	455.99	J/mol×K	919.22	Calculated Property
Cp,gas	472.96	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018157; 0.0003896]	Pa×s	[289.42; 519.78]	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			-9.78397e+00
Coefficient B			1.00507e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			289.42
Temperature range, max.			519.78
η	0.0018157	Pa×s	289.42	Calculated Property
η	0.0013693	Pa×s	315.02	Calculated Property
η	0.0010774	Pa×s	340.61	Calculated Property
η	0.0008766	Pa×s	366.21	Calculated Property
η	0.0007327	Pa×s	391.80	Calculated Property
η	0.0006261	Pa×s	417.40	Calculated Property
η	0.0005448	Pa×s	443.00	Calculated Property
η	0.0004813	Pa×s	468.59	Calculated Property
η	0.0004307	Pa×s	494.19	Calculated Property
η	0.0003896	Pa×s	519.78	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-dimethyl-isochroman, 1e', 3e.

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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