Chemical Properties of Oxetane, 3,3-bis-(hydroxymethyl)

InChI

InChI=1S/C5H10O3/c6-1-5(2-7)3-8-4-5/h6-7H,1-4H2

InChI Key

QSGREIXRTDCBHO-UHFFFAOYSA-N

Formula

C5H10O3

SMILES

OCC1(CO)COC1

Molecular Weight¹

118.13

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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
ΔfH°gas	-413.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.60	kJ/mol	Joback Calculated Property
ΔvapH°	84.24	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	-1.012		Crippen Calculated Property
McVol	88.060	ml/mol	McGowan Calculated Property
Inp	[1200.00; 1200.00]
Inp	1200.00		NIST
Inp	1200.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[121.65; 322.99]	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			-7.91080e+01
Coefficient B			9.77000e-01
Coefficient C			-1.00150e-03
Coefficient D			4.26600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	121.65	J/mol×K	273.00	Calculated Property
Cp,gas	160.08	J/mol×K	353.78	Calculated Property
Cp,gas	191.34	J/mol×K	434.56	Calculated Property
Cp,gas	216.79	J/mol×K	515.33	Calculated Property
Cp,gas	237.78	J/mol×K	596.11	Calculated Property
Cp,gas	255.65	J/mol×K	676.89	Calculated Property
Cp,gas	271.76	J/mol×K	757.67	Calculated Property
Cp,gas	287.45	J/mol×K	838.44	Calculated Property
Cp,gas	304.08	J/mol×K	919.22	Calculated Property
Cp,gas	322.99	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Oxetane, 3,3-bis-(hydroxymethyl).

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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