Chemical Properties of trans-Rose oxide (CAS 876-18-6)

InChI

InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/m0/s1

InChI Key

CZCBTSFUTPZVKJ-VHSXEESVSA-N

Formula

C10H18O

SMILES

CC(C)=CC1CC(C)CCO1

Molecular Weight¹

154.25

CAS

876-18-6

Other Names

• (E)-Rose oxide
• Rose oxide, II
• (t)-Rose oxide
• 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-, (2R,4R)-rel-
• trans-Rose oxide
• Rose oxide trans

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	21.43	kJ/mol	Joback Calculated Property
logPoct/wat	2.768		Crippen Calculated Property
McVol	142.470	ml/mol	McGowan Calculated Property
Inp	[1079.00; 1149.00]
Inp	1117.00		NIST
Inp	1130.00		NIST
Inp	1140.00		NIST
Inp	1115.00		NIST
Inp	1107.00		NIST
Inp	1107.00		NIST
Inp	1115.00		NIST
Inp	1116.00		NIST
Inp	1116.00		NIST
Inp	1127.00		NIST
Inp	1115.00		NIST
Inp	1127.00		NIST
Inp	Outlier 1149.00		NIST
Inp	1127.00		NIST
Inp	1126.00		NIST
Inp	1127.00		NIST
Inp	1115.00		NIST
Inp	1115.00		NIST
Inp	1127.00		NIST
Inp	1130.00		NIST
Inp	1116.00		NIST
Inp	1127.00		NIST
Inp	1128.00		NIST
Inp	1110.00		NIST
Inp	1110.00		NIST
Inp	1115.00		NIST
Inp	1110.00		NIST
Inp	1114.00		NIST
Inp	1127.00		NIST
Inp	1117.00		NIST
Inp	1107.00		NIST
Inp	1115.00		NIST
Inp	1110.00		NIST
Inp	Outlier 1079.00		NIST
Inp	1115.00		NIST
Inp	1126.00		NIST
Inp	1126.00		NIST
I	[1341.00; 1417.00]
I	1341.00		NIST
I	1386.00		NIST
I	1358.00		NIST
I	1341.00		NIST
I	1362.00		NIST
I	1341.00		NIST
I	1350.00		NIST
I	Outlier 1417.00		NIST
I	1370.00		NIST
I	1367.00		NIST
I	1355.00		NIST
I	1371.00		NIST
I	1367.00		NIST
I	1341.00		NIST
I	1366.00		NIST
I	1370.00		NIST
I	1379.00		NIST
I	1383.00		NIST
I	1365.00		NIST
I	1341.00		NIST
I	1365.00		NIST
I	1383.00		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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[318.15; 419.36]	J/mol×K	[474.27; 684.05]
Cp,gas	318.15	J/mol×K	474.27	Joback Calculated Property
Cp,gas	337.47	J/mol×K	509.23	Joback Calculated Property
Cp,gas	355.77	J/mol×K	544.20	Joback Calculated Property
Cp,gas	373.08	J/mol×K	579.16	Joback Calculated Property
Cp,gas	389.42	J/mol×K	614.12	Joback Calculated Property
Cp,gas	404.84	J/mol×K	649.09	Joback Calculated Property
Cp,gas	419.36	J/mol×K	684.05	Joback Calculated Property

Similar Compounds

Find more compounds similar to trans-Rose oxide.

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.
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