Chemical Properties of Atranol (CAS 526-37-4)

InChI

InChI=1S/C8H8O3/c1-5-2-7(10)6(4-9)8(11)3-5/h2-4,10-11H,1H3

InChI Key

JASONGFGOLHLGB-UHFFFAOYSA-N

Formula

C8H8O3

SMILES

Cc1cc(O)c(C=O)c(O)c1

Molecular Weight¹

152.15

CAS

526-37-4

Other Names

• 2,6-Dihydroxy-4-methylbenzaldehyde

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-446.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.98	kJ/mol	Joback Calculated Property
logPoct/wat	1.219		Crippen Calculated Property
McVol	113.130	ml/mol	McGowan Calculated Property
Inp	[1546.00; 1566.40]
Inp	1566.40		NIST
Inp	1546.00		NIST
Inp	1546.00		NIST
Tboil	552.73	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[159.17; 346.11]	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			-3.04300e+01
Coefficient B			9.09120e-01
Coefficient C			-8.81280e-04
Coefficient D			3.48700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	159.17	J/mol×K	273.00	Calculated Property
Cp,gas	196.34	J/mol×K	353.78	Calculated Property
Cp,gas	226.83	J/mol×K	434.56	Calculated Property
Cp,gas	251.75	J/mol×K	515.33	Calculated Property
Cp,gas	272.21	J/mol×K	596.11	Calculated Property
Cp,gas	289.30	J/mol×K	676.89	Calculated Property
Cp,gas	304.14	J/mol×K	757.67	Calculated Property
Cp,gas	317.82	J/mol×K	838.44	Calculated Property
Cp,gas	331.44	J/mol×K	919.22	Calculated Property
Cp,gas	346.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0001164; 0.0000087]	Pa×s	[484.30; 605.69]	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			-2.19931e+01
Coefficient B			6.26407e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			484.30
Temperature range, max.			605.69
η	0.0001164	Pa×s	484.30	Calculated Property
η	0.0000820	Pa×s	497.79	Calculated Property
η	0.0000588	Pa×s	511.28	Calculated Property
η	0.0000429	Pa×s	524.76	Calculated Property
η	0.0000318	Pa×s	538.25	Calculated Property
η	0.0000239	Pa×s	551.74	Calculated Property
η	0.0000183	Pa×s	565.23	Calculated Property
η	0.0000141	Pa×s	578.72	Calculated Property
η	0.0000110	Pa×s	592.21	Calculated Property
η	0.0000087	Pa×s	605.69	Calculated Property

Similar Compounds

Find more compounds similar to Atranol.

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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