Chemical Properties of 1,2,3,6-Tetrahydrobenzylalcohol, acetate

InChI

InChI=1S/C9H14O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-3,9H,4-7H2,1H3

InChI Key

UYBXBOOBIVAIJM-UHFFFAOYSA-N

Formula

C9H14O2

SMILES

CC(=O)OCC1CC=CCC1

Molecular Weight¹

154.21

Other Names

• Cyclohexen-4-methanol, acetate

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	16.49	kJ/mol	Joback Calculated Property
IE	8.83	eV	Relay (1.0) Calculated Property
logPoct/wat	1.906		Crippen Calculated Property
McVol	129.950	ml/mol	McGowan Calculated Property
Inp	[1141.00; 1141.00]
Inp	1141.00		NIST
Inp	1141.00		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	[168.15; 445.53]	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			-3.77090e+01
Coefficient B			8.70120e-01
Coefficient C			-4.39480e-04
Coefficient D			5.26000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	168.15	J/mol×K	273.00	Calculated Property
Cp,gas	217.44	J/mol×K	353.78	Calculated Property
Cp,gas	261.73	J/mol×K	434.56	Calculated Property
Cp,gas	301.18	J/mol×K	515.33	Calculated Property
Cp,gas	335.95	J/mol×K	596.11	Calculated Property
Cp,gas	366.22	J/mol×K	676.89	Calculated Property
Cp,gas	392.14	J/mol×K	757.67	Calculated Property
Cp,gas	413.89	J/mol×K	838.44	Calculated Property
Cp,gas	431.63	J/mol×K	919.22	Calculated Property
Cp,gas	445.53	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0062656; 0.0002409]	Pa×s	[241.66; 482.94]	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			-1.15947e+01
Coefficient B			1.57611e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			241.66
Temperature range, max.			482.94
η	0.0062656	Pa×s	241.66	Calculated Property
η	0.0032668	Pa×s	268.47	Calculated Property
η	0.0019171	Pa×s	295.28	Calculated Property
η	0.0012294	Pa×s	322.09	Calculated Property
η	0.0008441	Pa×s	348.89	Calculated Property
η	0.0006115	Pa×s	375.70	Calculated Property
η	0.0004624	Pa×s	402.51	Calculated Property
η	0.0003621	Pa×s	429.32	Calculated Property
η	0.0002918	Pa×s	456.13	Calculated Property
η	0.0002409	Pa×s	482.94	Calculated Property

Similar Compounds

Find more compounds similar to 1,2,3,6-Tetrahydrobenzylalcohol, 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.