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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3632		Relay (... Calculated Property
ΔfG°	-67.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-397.35	kJ/mol	Relay (... Calculated Property
ΔfusH°	18.70	kJ/mol	Joback Calculated Property
ΔvapH°	49.91	kJ/mol	Relay (... Calculated Property
IE	9.20	eV	Relay (... Calculated Property
log10WS	-1.46		Relay (... Calculated Property
logPoct/wat	2.082		Crippen Calculated Property
McVol	127.690	ml/mol	McGowan Calculated Property
Pc	3380.21	kPa	Joback Calculated Property
I	[1343.00; 1343.00]
I	1343.00		NIST
I	1343.00		NIST
Tboil	474.88	K	Relay (... Calculated Property
Tc	687.16	K	Relay (... Calculated Property
Tfus	221.97	K	Relay (... Calculated Property
Vc	0.484	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[307.72; 402.52]	J/mol×K	[485.75; 709.46]
Cp,gas	307.72	J/mol×K	485.75	Joback Calculated Property
Cp,gas	326.56	J/mol×K	523.04	Joback Calculated Property
Cp,gas	343.99	J/mol×K	560.32	Joback Calculated Property
Cp,gas	360.14	J/mol×K	597.61	Joback Calculated Property
Cp,gas	375.18	J/mol×K	634.89	Joback Calculated Property
Cp,gas	389.26	J/mol×K	672.18	Joback Calculated Property
Cp,gas	402.52	J/mol×K	709.46	Joback Calculated Property

Similar Compounds

Find more compounds similar to Chalcogran, isomer # 1.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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