Chemical Properties of Valerianol

InChI

InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3/t11-,13-,15+/m0/s1

InChI Key

MQWIFDHBNGIVPO-CORIIIEPSA-N

Formula

C15H26O

SMILES

CC1CCC=C2CCC(C(C)(C)O)CC21C

Molecular Weight¹

222.37

Other Names

• valeranol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	14.76	kJ/mol	Joback Calculated Property
logPoct/wat	3.920		Crippen Calculated Property
McVol	202.060	ml/mol	McGowan Calculated Property
Inp	[1617.00; 1672.00]
Inp	1633.00		NIST
Inp	1672.00		NIST
Inp	1655.00		NIST
Inp	1635.00		NIST
Inp	Outlier 1617.00		NIST
Inp	1638.00		NIST
Inp	1652.00		NIST
Inp	1648.20		NIST
Inp	1660.00		NIST
Inp	1650.00		NIST
Inp	1661.00		NIST
Inp	1647.00		NIST
Inp	1668.00		NIST
Inp	1667.00		NIST
Inp	1625.00		NIST
Inp	1658.00		NIST
Inp	1656.00		NIST
Inp	1658.00		NIST
Inp	1653.00		NIST
Inp	1651.00		NIST
Inp	1655.00		NIST
Inp	1644.00		NIST
Inp	1640.00		NIST
Inp	1638.00		NIST
Inp	1633.00		NIST
Inp	1655.00		NIST
Inp	1652.00		NIST
Inp	1647.00		NIST
Inp	1658.00		NIST
Ip	[2205.00; 2231.00]
Ip	2208.00		NIST
Ip	2205.00		NIST
Ip	Outlier 2231.00		NIST
Ip	2215.00		NIST
Ip	2215.00		NIST
Ip	2208.00		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, 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	[262.69; 759.57]	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			-1.72870e+02
Coefficient B			2.00198e+00
Coefficient C			-1.64664e-03
Coefficient D			5.77100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	262.69	J/mol×K	273.00	Calculated Property
Cp,gas	354.85	J/mol×K	353.78	Calculated Property
Cp,gas	433.51	J/mol×K	434.56	Calculated Property
Cp,gas	500.50	J/mol×K	515.33	Calculated Property
Cp,gas	557.65	J/mol×K	596.11	Calculated Property
Cp,gas	606.77	J/mol×K	676.89	Calculated Property
Cp,gas	649.70	J/mol×K	757.67	Calculated Property
Cp,gas	688.26	J/mol×K	838.44	Calculated Property
Cp,gas	724.28	J/mol×K	919.22	Calculated Property
Cp,gas	759.57	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Valerianol.

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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