Chemical Properties of Chalcogran, isomer # 1

InChI

InChI=1S/C9H16O2/c1-2-8-4-6-9(11-8)5-3-7-10-9/h8H,2-7H2,1H3

InChI Key

DCWKALWZHORJAO-UHFFFAOYSA-N

Formula

C9H16O2

SMILES

CCC1CCC2(CCCO2)O1

Molecular Weight¹

156.22

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	18.70	kJ/mol	Joback Calculated Property
logPoct/wat	2.082		Crippen Calculated Property
McVol	127.690	ml/mol	McGowan Calculated Property
I	[1343.00; 1343.00]
I	1343.00		NIST
I	1343.00		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	[165.64; 494.83]	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			-1.36489e+02
Coefficient B			1.41772e+00
Coefficient C			-1.27180e-03
Coefficient D			4.85400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	165.64	J/mol×K	273.00	Calculated Property
Cp,gas	227.38	J/mol×K	353.78	Calculated Property
Cp,gas	279.26	J/mol×K	434.56	Calculated Property
Cp,gas	322.79	J/mol×K	515.33	Calculated Property
Cp,gas	359.52	J/mol×K	596.11	Calculated Property
Cp,gas	390.98	J/mol×K	676.89	Calculated Property
Cp,gas	418.70	J/mol×K	757.67	Calculated Property
Cp,gas	444.23	J/mol×K	838.44	Calculated Property
Cp,gas	469.10	J/mol×K	919.22	Calculated Property
Cp,gas	494.83	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Chalcogran, isomer # 1.

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.